Gaussian 09 GINC-KIMIK2019 CBGUSER 000277491 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21309.inp" -scrdir="/scratch/" chk=000277491.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 000277491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 21 21 21 17 21 5 12 13 8 14 20 6 7 9 22 10 23 9 10 24 25 14 15 16 26 27 28 29 30 31 20 18 32 19 33 18 19 34 35 36 37 38 1.3732 1.4491 1.4219 1.4888 1.4885 1.4204 1.2929 1.1546 1.4179 1.416 1.3878 1.0886 1.3902 1.0884 1.412 1.4077 1.092 1.0904 1.4828 1.4114 1.404 1.1013 1.1048 1.1026 1.1012 1.1026 1.1049 1.4596 1.3866 1.0923 1.3968 1.094 1.4133 1.4006 1.0882 1.0847 1.0937 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 12 8 2 2 6 5 5 9 5 5 10 3 3 9 6 6 8 7 7 8 14 14 15 2 2 2 26 26 27 2 2 2 29 29 30 3 3 11 11 11 18 11 11 19 1 1 18 15 15 17 16 16 17 1 1 1 36 36 37 1 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 21 21 21 21 12 13 13 14 6 7 7 9 22 22 10 23 23 9 10 10 8 24 24 8 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 11 20 20 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 118.03 116.7426 116.8797 111.712 126.3683 120.3935 120.8251 118.4955 120.7004 120.2447 119.0509 120.7242 120.4718 118.7977 115.7428 124.7646 119.337 120.3545 120.2706 119.3744 120.3688 119.2542 120.3657 120.5271 119.7902 119.6778 113.6873 109.6259 109.4521 108.5466 108.5424 106.7483 113.768 109.4778 109.539 108.5015 108.6251 106.6825 119.4973 125.9818 114.5207 120.5024 120.139 119.3577 120.783 119.671 119.5456 112.6018 125.6788 121.7195 118.8032 121.7626 119.4342 118.5115 119.819 121.6691 110.32 110.3146 101.6964 112.0521 110.9992 111.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 4 4 20 20 14 14 2 2 -1 -2 180.501 estimate D2E/DX2|estimate D2E/DX2 179.8532 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 21 21 17 17 17 12 12 13 13 5 5 5 13 13 13 5 5 5 12 12 12 14 14 8 8 2 2 7 7 2 2 6 6 5 5 22 22 5 5 23 23 3 3 10 10 3 3 9 9 15 15 16 16 14 14 16 16 14 14 15 15 11 11 32 32 11 11 33 33 1 1 19 19 1 1 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 8 8 14 14 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 36 37 38 6 7 6 7 26 27 28 26 27 28 29 30 31 29 30 31 9 10 11 20 9 22 9 22 10 23 10 23 8 24 8 24 8 25 8 25 6 24 6 24 7 25 7 25 3 20 3 20 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 -179.7126 0.3062 62.0394 -62.2941 179.8728 27.0302 -159.2039 163.0713 -23.1628 65.5407 -56.141 -172.9105 -72.6675 165.6508 48.8813 -64.767 173.6628 57.0079 73.3793 -48.191 -164.8459 145.1248 -39.4596 178.6135 -1.5983 173.1616 -6.1075 -0.7476 179.9834 -172.4978 6.5761 1.384 -179.5421 -0.5529 179.7228 178.7248 -0.9995 -0.7163 -179.4989 -179.8055 1.4119 176.9149 -3.3584 1.2346 -179.0387 -175.863 2.9059 -0.6004 178.1686 147.6129 -32.1987 -31.5774 148.611 -179.6228 0.0445 -0.4316 179.2357 179.8199 0.0425 0.6227 -179.1547 0.0369 179.9606 -179.633 0.2907 -0.4083 179.8134 179.3693 -0.409 -179.8032 0.2713 0.1789 -179.7467 179.9851 -0.241 0.0054 179.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 228 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= 12880 NPrTT= 66195 LenC2= 10242 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.49D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00522 0.00573 0.00687 0.01037 0.01256 0.01613 0.01687 0.01742 0.01848 0.01893 0.01959 0.02004 0.02008 0.02030 0.02043 0.02059 0.02063 0.02077 0.02090 0.02092 0.02107 0.02114 0.02145 0.02156 0.02175 0.02926 0.04366 0.06862 0.06966 0.06997 0.07177 0.07298 0.07555 0.09938 0.10603 0.15490 0.15757 0.15873 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16023 0.16046 0.16066 0.16147 0.16339 0.16497 0.21589 0.21992 0.22736 0.22996 0.23263 0.23498 0.24084 0.24756 0.24788 0.24982 0.25031 0.25587 0.26676 0.27642 0.32343 0.32955 0.33218 0.33345 0.33398 0.33411 0.33567 0.33678 0.33847 0.33996 0.34300 0.34387 0.34439 0.34535 0.34566 0.34588 0.34689 0.34995 0.35056 0.35457 0.36305 0.37269 0.38942 0.39119 0.40243 0.40934 0.41124 0.41482 0.42107 0.43798 0.44331 0.44898 0.45152 0.45657 0.46850 0.47435 0.48595 0.51911 0.56516 0.83610 1.26030 RFO step: Lambda=-9.77856255D-08. 1 2 3 0.00237641 0.00000247 0.00000000 0.00000160 0.00000065 0.00000065 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 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 2.64756 2.76987 2.63246 2.77788 2.77905 2.64577 2.50505 2.26470 2.71094 2.71321 2.64242 2.06577 2.64495 2.06666 2.70253 2.70990 2.06899 2.06421 2.80677 2.69430 2.68470 2.09460 2.09466 2.08046 2.09432 2.08049 2.09428 2.75415 2.65213 2.07075 2.65817 2.06777 2.67946 2.68486 2.06730 2.06760 2.09230 2.09229 2.07814 2.05417 2.09659 2.09889 2.08770 2.27441 2.11890 2.11562 2.04867 2.10382 2.10337 2.07599 2.12232 2.09643 2.06444 1.99804 2.24506 2.04009 2.13667 2.10393 2.04259 2.11481 2.06083 2.10755 2.12340 2.09473 2.06506 1.94922 1.94919 1.91009 1.88561 1.88370 1.88371 1.94947 1.90973 1.94934 1.88365 1.88559 1.88373 2.08635 2.18083 2.01600 2.11095 2.09310 2.07914 2.11716 2.05734 2.10868 2.01438 2.17494 2.09386 2.09358 2.11848 2.07112 2.08576 2.08515 2.11228 1.94231 1.94198 1.83409 1.91353 1.91521 1.91528 3.13800 3.14184 3.14036 -0.00135 1.06913 -1.07053 3.14094 -0.00030 3.14109 3.14075 -0.00105 1.05646 -1.05725 3.14120 -2.08459 2.08488 0.00014 -1.05877 3.13981 1.05521 2.08228 -0.00232 -2.08692 3.14054 0.00031 -3.13957 0.00076 3.14115 0.00008 -0.00024 -3.14131 -3.14109 -0.00026 0.00031 3.14113 -0.00023 -3.14127 3.14085 -0.00019 0.00009 3.14136 -3.14075 0.00052 -3.13979 0.00128 0.00061 -3.14152 3.13966 -0.00161 -0.00053 3.14138 3.13975 -0.00070 -0.00146 3.14128 -3.14101 0.00067 0.00020 -3.14131 3.14122 -0.00008 0.00001 -3.14129 -0.00027 -3.14156 3.14124 -0.00005 -0.00014 3.14124 3.14115 -0.00066 -3.14157 -0.00027 0.00014 3.14143 -3.14140 0.00041 0.00007 -3.14130 -0.00002 -0.00002 0.00005 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00014 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00005 -0.00001 0.00002 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-0.00010 -0.00021 -0.00011 -0.00022 0.00016 0.00021 0.00017 0.00022 -0.00006 -0.00005 0.00004 0.00006 -0.00005 -0.00002 -0.00010 -0.00007 0.00001 -0.00001 0.00018 0.00016 0.00008 0.00005 -0.00012 -0.00015 0.00004 0.00005 0.00005 0.00006 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00005 0.00000 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00006 -0.00003 -0.00004 0.00018 0.00004 0.00011 0.00017 0.00009 -0.00003 -0.00003 -0.00001 0.00006 0.00004 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00010 0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00006 -0.00006 0.00020 -0.00015 -0.00036 -0.00018 0.00015 0.00003 0.00003 -0.00005 0.00002 -0.00005 0.00004 0.00001 0.00008 -0.00014 0.00007 -0.00008 -0.00010 0.00019 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00016 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0.00009 0.00016 0.00004 -0.00004 -0.00001 -0.00002 0.00006 0.00003 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00004 -0.00001 -0.00006 -0.00009 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00004 -0.00006 0.00018 -0.00012 -0.00036 -0.00015 0.00010 0.00005 0.00002 -0.00006 0.00004 -0.00006 0.00003 0.00003 0.00007 -0.00015 0.00008 -0.00009 -0.00009 0.00018 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00004 -0.00022 -0.00007 0.00006 0.00015 0.00005 0.00002 -0.00017 -0.00010 0.00016 0.00011 -0.00001 -0.00007 0.00002 0.00005 0.00003 0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00003 -0.00007 0.00003 -0.00007 0.00003 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00003 0.00007 -0.00003 0.00003 -0.00028 -0.00071 0.00036 0.00044 -0.00011 -0.00017 -0.00017 -0.00015 0.00010 -0.00083 -0.00057 0.00184 0.00188 0.00200 0.00250 0.00255 0.00267 -0.00098 -0.00108 -0.00089 -0.00165 -0.00175 -0.00156 -0.00237 -0.00291 -0.00057 0.00010 -0.00035 -0.00074 -0.00060 -0.00099 0.00036 0.00065 0.00060 0.00089 0.00002 0.00006 0.00040 0.00044 -0.00002 -0.00016 -0.00030 -0.00044 0.00009 0.00005 0.00056 0.00052 -0.00001 0.00013 -0.00055 -0.00041 -0.00002 -0.00063 0.00009 -0.00052 0.00016 -0.00004 0.00005 -0.00016 -0.00015 0.00003 -0.00004 0.00014 -0.00008 -0.00005 0.00013 0.00016 0.00007 0.00018 -0.00013 -0.00001 0.00018 0.00014 0.00010 0.00007 -0.00018 -0.00029 -0.00009 -0.00021 2.64752 2.76983 2.63265 2.77791 2.77914 2.64593 2.50509 2.26466 2.71092 2.71319 2.64249 2.06580 2.64498 2.06665 2.70250 2.70985 2.06898 2.06426 2.80680 2.69435 2.68466 2.09464 2.09463 2.08046 2.09437 2.08049 2.09423 2.75406 2.65215 2.07076 2.65820 2.06778 2.67947 2.68489 2.06731 2.06762 2.09232 2.09234 2.07817 2.05413 2.09652 2.09907 2.08759 2.27406 2.11875 2.11572 2.04872 2.10384 2.10332 2.07603 2.12226 2.09646 2.06447 1.99810 2.24491 2.04017 2.13658 2.10384 2.04277 2.11481 2.06085 2.10753 2.12334 2.09474 2.06510 1.94926 1.94897 1.91002 1.88567 1.88385 1.88376 1.94949 1.90956 1.94924 1.88381 1.88571 1.88371 2.08629 2.18085 2.01605 2.11098 2.09311 2.07910 2.11710 2.05736 2.10872 2.01441 2.17487 2.09390 2.09351 2.11852 2.07116 2.08579 2.08515 2.11224 1.94231 1.94194 1.83406 1.91360 1.91518 1.91531 3.13773 3.14113 3.14072 -0.00091 1.06902 -1.07070 3.14077 -0.00045 3.14118 3.13993 -0.00162 1.05830 -1.05538 -3.13998 -2.08209 2.08742 0.00282 -1.05976 3.13873 1.05432 2.08063 -0.00407 -2.08848 3.13816 -0.00259 -3.14015 0.00086 3.14080 -0.00066 -0.00083 3.14089 -3.14073 0.00039 0.00090 -3.14117 -0.00021 -3.14121 3.14126 0.00025 0.00007 3.14121 -3.14105 0.00008 -3.13970 0.00133 0.00116 -3.14100 3.13965 -0.00147 -0.00109 3.14097 3.13973 -0.00133 -0.00136 3.14076 -3.14084 0.00063 0.00025 -3.14146 3.14107 -0.00005 -0.00004 -3.14115 -0.00035 3.14158 3.14136 0.00011 -0.00007 3.14142 3.14103 -0.00067 -3.14139 -0.00013 0.00023 3.14150 -3.14158 0.00012 -0.00002 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000017 0.009946 0.002376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 21 21 21 17 21 5 12 13 8 14 20 6 7 9 22 10 23 9 10 24 25 14 15 16 26 27 28 29 30 31 20 18 32 19 33 18 19 34 35 36 37 38 1.401 1.4657 1.393 1.47 1.4706 1.4001 1.3256 1.1984 1.4346 1.4358 1.3983 1.0932 1.3996 1.0936 1.4301 1.434 1.0949 1.0923 1.4853 1.4258 1.4207 1.1084 1.1084 1.1009 1.1083 1.1009 1.1082 1.4574 1.4034 1.0958 1.4066 1.0942 1.4179 1.4208 1.094 1.0941 1.1072 1.1072 1.0997 -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 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 17 5 5 12 8 2 2 6 5 5 9 5 5 10 3 3 9 6 6 8 7 7 8 14 14 15 2 2 2 26 26 27 2 2 2 29 29 30 3 3 11 11 11 18 11 11 19 1 1 18 15 15 17 16 16 17 1 1 1 36 36 37 1 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 21 21 21 21 12 13 13 14 6 7 7 9 22 22 10 23 23 9 10 10 8 24 24 8 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 11 20 20 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 117.6952 120.1256 120.2578 119.6167 130.3144 121.4041 121.2159 117.3801 120.5401 120.5144 118.9455 121.5998 120.1163 118.2839 114.479 128.6326 116.8883 122.4221 120.5461 117.0318 121.1696 118.0767 120.7537 121.6617 120.0194 118.3189 111.6821 111.6804 109.4401 108.0374 107.928 107.9287 111.6967 109.4194 111.6888 107.9253 108.0365 107.9295 119.5392 124.9524 115.5084 120.9485 119.9257 119.1258 121.3044 117.8769 120.8187 115.4155 124.6149 119.9696 119.9534 121.3802 118.6664 119.5052 119.4703 121.0246 111.2863 111.2672 105.0857 109.6371 109.7333 109.7373 -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 = -0.0001|-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 A63 4 20 14 2 -1 179.7944 -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 21 21 17 17 17 12 12 13 13 5 5 5 13 13 13 5 5 5 12 12 12 14 14 8 8 2 2 7 7 2 2 6 6 5 5 22 22 5 5 23 23 3 3 10 10 3 3 9 9 15 15 16 16 14 14 16 16 14 14 15 15 11 11 32 32 11 11 33 33 1 1 19 19 1 1 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 8 8 14 14 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 36 37 38 6 7 6 7 26 27 28 26 27 28 29 30 31 29 30 31 9 10 11 20 9 22 9 22 10 23 10 23 8 24 8 24 8 25 8 25 6 24 6 24 7 25 7 25 3 20 3 20 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 179.9295 -0.0772 61.2564 -61.3366 179.9625 -0.017 179.971 179.952 -0.06 60.531 -60.5762 -180.0225 -119.4383 119.4546 0.0082 -60.6633 179.898 60.4589 119.3059 -0.1328 -119.5719 179.9395 0.018 -179.8844 0.0433 179.9749 0.0048 -0.0136 180.0163 -179.971 -0.0149 0.0175 -180.0264 -0.013 -179.9816 179.9576 -0.011 0.005 179.9869 -179.9519 0.03 -179.8965 0.0731 0.0348 -179.9956 179.8893 -0.092 -0.0305 179.9881 179.8942 -0.0401 -0.0834 179.9824 -179.9664 0.0384 0.0116 -179.9836 179.9787 -0.0045 0.0003 -179.9828 -0.0157 180.0018 179.9796 -0.0029 -0.008 179.9795 179.9747 -0.0378 -179.9985 -0.0156 0.0078 179.9907 -179.9891 0.0236 0.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.044197 0.000000 6.386609 5.658587 0.000000 7.087456 6.823202 3.535231 0.000000 10.627848 1.421921 4.241343 5.679396 0.000000 9.950710 2.464213 3.685806 5.845862 1.417893 0.000000 10.005333 2.467861 3.757696 4.609287 1.415994 2.435403 0.000000 7.803913 4.241802 1.420350 3.804078 2.825302 2.429087 2.427483 0.000000 8.571010 3.732746 2.398639 5.047258 2.438374 1.387798 2.802500 1.412048 0.000000 8.632188 3.736669 2.505787 3.533655 2.439054 2.803319 1.390162 1.407651 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13229 0.85938 0.94464 0.89008 1.04323 1.10687 1.30006 0.23147 0.27296 0.47084 1.15931 0.83094 0.82434 0.76590 0.92791 1.11152 0.99116 0.08248 0.31851 0.15643 1.15966 0.83033 0.87872 0.75221 0.96964 1.08180 0.89643 -0.05463 0.26357 0.25613 1.16035 0.82964 0.94764 0.73628 0.84153 1.04787 0.85445 0.20275 0.15400 0.20233 1.17441 0.81404 0.76868 0.32145 0.83266 0.82933 0.90906 -0.11014 0.09121 -0.10880 1.17429 0.81408 0.74781 0.51617 0.92945 0.83352 0.88664 0.07165 0.22510 0.13970 1.17429 0.81404 0.74693 0.53273 0.92802 0.82433 0.89734 0.07799 0.22979 0.13951 1.17431 0.81410 0.76047 0.37003 0.83359 0.85998 0.91381 -0.04290 0.12699 -0.04280 1.17438 0.81397 0.75345 0.56114 0.93347 0.79287 0.89426 0.08163 0.20928 0.19238 1.17434 0.81398 0.75278 0.53772 0.93204 0.79731 0.90392 0.06608 0.20340 0.16234 1.17430 0.81385 0.75191 0.44279 0.89212 0.92452 0.81190 -0.11475 -0.26064 0.20968 1.17426 0.81434 0.73391 0.70391 0.91241 0.87271 0.89909 0.19677 0.16584 0.16901 1.17426 0.81434 0.73386 0.70523 0.90855 0.94644 0.82978 0.19704 0.21057 0.12726 1.17434 0.81398 0.76652 0.37661 0.93560 0.84841 0.81714 -0.05981 0.17650 0.17856 1.17436 0.81398 0.75334 0.54639 0.92711 0.94119 0.75804 0.03626 0.15365 0.22511 1.17437 0.81393 0.75249 0.57134 0.93373 0.93159 0.75189 0.11175 0.12594 0.21779 1.17445 0.81399 0.78107 0.29223 0.77442 0.96435 0.80645 -0.02474 -0.10102 0.18477 1.17432 0.81406 0.74955 0.54049 0.93945 0.91135 0.79180 0.09623 0.11409 0.24036 1.17427 0.81409 0.74548 0.51594 0.92065 0.92836 0.81248 0.02810 0.15083 0.27775 1.17458 0.81347 0.78647 0.33609 0.80130 0.93278 0.82105 0.23445 0.16492 0.20135 1.17432 0.81428 0.75172 0.68187 0.92479 0.75580 0.97208 0.20047 0.08287 0.18218 0.51950 0.25709 0.51905 0.25131 0.51443 0.22839 0.51616 0.22965 0.51289 0.25949 0.51415 0.25232 0.51290 0.25944 0.51288 0.26026 0.51279 0.25932 0.51367 0.24861 0.51577 0.23358 0.51260 0.22510 0.51339 0.22671 0.51893 0.23262 0.51669 0.25770 0.51670 0.25778 0.51378 0.23993 -1.9070 4.7259 0.2217 5.1010 -72.1791 -128.1655 -122.0523 6.4074 1.4728 -1.6336 35.2866 -20.6999 -14.5867 6.4074 1.4728 -1.6336 -85.5465 92.4786 19.5108 44.9684 124.8794 -11.4082 -22.8463 24.9605 24.7001 -24.5574 -10236.3245 -1247.7421 -519.2199 377.5904 74.6055 -11.7181 -235.9674 25.3081 -147.8203 -2128.7589 -2199.7901 -292.7516 18.5860 26.6915 -7.2292 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 0 262.20139999999986 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.158401 0.000000 6.493963 5.678756 0.000000 7.263338 7.140466 3.582652 0.000000 10.770340 1.393040 4.286425 5.948994 0.000000 9.982754 2.466002 3.693552 6.194995 1.434567 0.000000 10.221074 2.464779 3.800824 4.677348 1.435770 2.452325 0.000000 7.894039 4.287201 1.400079 3.910779 2.894174 2.478882 2.468413 0.000000 8.584544 3.737704 2.380082 5.340824 2.460058 1.398311 2.806292 1.430119 0.000000 8.861515 3.746937 2.554130 3.487075 2.475156 2.830085 1.399645 1.434016 2.440617 0.000000 4.242563 8.071020 2.429961 3.559305 6.679031 6.114615 6.003402 3.788424 4.765587 4.628320 0.000000 12.861360 1.469988 6.510407 8.426659 2.481320 2.878717 3.809447 5.187082 4.277027 4.956345 8.940256 0.000000 13.053977 1.470609 6.574458 7.342436 2.483508 3.811423 2.878486 5.182449 4.943155 4.277914 8.861993 2.541699 0.000000 5.727756 6.693301 1.325613 2.655857 5.311039 4.920867 4.541381 2.473665 3.670322 3.154915 1.485277 7.658917 7.412265 0.000000 3.681780 9.230117 3.733372 3.581770 7.851235 7.420683 7.013288 5.007940 6.108803 5.613721 1.425765 10.194890 9.891618 2.542042 0.000000 3.757121 8.437917 2.850623 4.931752 7.059208 6.225994 6.650476 4.229027 4.827702 5.366318 1.420684 9.104697 9.410841 2.517088 2.443955 0.000000 1.401028 10.778943 5.105762 5.994603 9.388611 8.640890 8.820708 6.505293 7.245030 7.460521 2.844630 11.516575 11.657096 4.329805 2.442799 2.442493 0.000000 2.382959 10.508574 4.891677 4.932558 9.119782 8.573901 8.356573 6.238671 7.215357 6.960193 2.461817 11.401648 11.233264 3.828629 1.403445 2.821846 1.417907 0.000000 2.498587 9.819812 4.257257 5.994482 8.447504 7.561403 8.056778 5.633360 6.166199 6.765279 2.464480 10.436181 10.813664 3.816872 2.828410 1.406644 1.420767 2.457987 0.000000 6.479449 6.817614 2.468810 1.198428 5.516118 5.501162 4.425627 3.069023 4.472250 3.071125 2.488891 7.982806 7.256990 1.457433 2.863109 3.801650 5.139493 4.266302 4.953138 0.000000 1.465750 12.693359 7.147492 8.443681 11.328285 10.391329 10.944519 8.525534 9.006132 9.638253 5.149620 13.251359 13.705202 6.603237 4.894941 4.297896 2.453601 3.726805 2.892198 7.551673 0.000000 10.564987 2.726726 4.531548 7.260405 2.201252 1.093157 3.454819 3.455484 2.151710 3.922979 6.898753 2.535561 4.191473 5.817444 8.256657 6.826163 9.267407 9.334065 8.092363 6.517437 10.842157 0.000000 10.970499 2.717566 4.691960 4.829215 2.198447 3.452509 1.093627 3.445615 3.899718 2.146073 6.728149 4.181843 2.525936 5.243466 7.600971 7.512348 9.571224 8.981895 8.910537 4.845637 11.779672 4.376379 0.000000 8.095896 4.632102 2.525612 5.926938 3.456601 2.170291 3.900904 2.160374 1.094864 3.423256 4.639395 4.923895 5.927925 3.840420 6.051696 4.379818 6.820959 7.000967 5.614241 4.919304 8.360781 2.483856 4.994154 0.000000 8.675691 4.606187 2.870871 2.534623 3.448115 3.922001 2.142743 2.202630 3.445145 1.092335 4.456312 5.911964 4.875766 2.990868 5.201887 5.442174 7.288590 6.595741 6.792043 2.413820 9.593780 5.015039 2.431960 4.342734 0.000000 12.691759 2.143223 6.480088 8.638652 2.817990 2.869214 4.176740 5.231047 4.196923 5.182630 8.886741 1.108416 3.283658 7.675161 10.179055 8.950539 11.372489 11.336739 10.245001 8.113104 13.014133 2.332339 4.672731 4.707779 6.179617 0.000000 12.688335 2.143223 6.479488 8.637608 2.818280 2.870034 4.176666 5.231059 4.197448 5.182517 8.884856 1.108444 3.283761 7.674042 10.176496 8.948722 11.369484 11.333656 10.242592 8.111981 13.011042 2.333529 4.672243 4.708381 6.179317 1.793903 0.000000 13.939940 2.109539 7.551237 9.248786 3.385311 3.963288 4.574273 6.202011 5.360051 5.831117 9.977647 1.100930 2.574409 8.662532 11.203992 10.185064 12.588061 12.435924 11.524645 8.893589 14.347008 3.623546 4.730008 6.024783 6.715012 1.786588 1.786618 0.000000 12.980977 2.143834 6.576593 7.026496 2.821737 4.179215 2.871873 5.225765 5.167952 4.196458 8.771774 3.282851 1.108269 7.310036 9.728335 9.408701 11.583945 11.087171 10.809968 7.035082 13.693119 4.681355 2.327689 6.187661 4.655723 3.757855 4.164601 3.345421 0.000000 14.089203 2.109833 7.597588 8.438492 3.386610 4.575793 3.962905 6.198736 5.820491 5.361921 9.918927 2.574291 1.100950 8.480747 10.973727 10.415688 12.695999 12.306781 11.812741 8.356049 14.700038 4.739960 3.614135 6.740232 5.976708 3.347242 3.346125 2.130548 1.786454 0.000000 12.974555 2.143720 6.573047 7.021089 2.820242 4.178573 2.868222 5.222901 5.166465 4.192743 8.766606 3.284370 1.108246 7.305485 9.722136 9.404135 11.577892 11.080601 10.804882 7.029943 13.687398 4.681682 2.322247 6.186521 4.651291 4.165321 3.759948 3.347903 1.793613 1.786483 0.000000 4.542915 9.237368 4.085391 2.868151 7.895266 7.661466 6.894409 5.186723 6.439335 5.513835 2.189156 10.320500 9.743904 2.769970 1.095794 3.441634 3.431071 2.160437 3.924171 2.493623 5.852403 8.583425 7.337804 6.558423 4.905931 10.372761 10.370239 11.279722 9.514338 10.841313 9.507822 0.000000 4.668823 7.741757 2.480225 5.324573 6.395519 5.418646 6.186643 3.718232 4.034547 5.020079 2.160873 8.282857 8.823106 2.694310 3.426959 1.094217 3.442184 3.915829 2.180154 4.133348 4.972805 5.913984 7.138144 3.434248 5.313506 8.083852 8.082662 9.376600 8.890432 9.780939 8.886838 4.335464 0.000000 2.562271 11.412920 5.870914 5.372735 10.033047 9.564275 9.184168 7.179425 8.225188 7.784838 3.460583 12.363165 12.060823 4.722294 2.182969 3.915584 2.166892 1.093968 3.440117 4.912681 4.025055 10.358959 9.732356 8.060140 7.311040 12.322590 12.319176 13.380093 11.873095 13.146729 11.865993 2.506553 5.009668 0.000000 2.788884 10.237175 4.891732 7.006667 8.898578 7.878446 8.665299 6.201310 6.512590 7.444172 3.448526 10.716218 11.328361 4.682127 3.922467 2.165662 2.195014 3.455926 1.094126 5.922257 2.588001 8.276901 9.583581 5.803103 7.593518 10.463338 10.461098 11.815452 11.378454 12.284786 11.373870 5.018248 2.505550 4.350054 0.000000 2.133682 12.452909 7.022523 8.579140 11.107385 10.117374 10.800902 8.367026 8.752535 9.532937 5.201389 12.949074 13.509339 6.595865 5.126312 4.222107 2.777932 4.096776 2.877446 7.632241 1.107196 10.514196 11.670641 8.055628 9.560528 12.752511 12.621852 14.045593 13.586371 14.481017 13.461176 6.124590 4.766202 4.523409 2.381112 0.000000 2.133445 12.457760 7.024494 8.578717 11.111617 10.121785 10.804188 8.369605 8.756197 9.535359 5.201987 12.954726 13.513826 6.596689 5.125965 4.223677 2.778207 4.096130 2.879306 7.632337 1.107194 10.519286 11.673860 8.059449 9.562107 12.630438 12.755627 14.051426 13.470349 14.486230 13.585153 6.123764 4.768488 4.521986 2.384275 1.809891 0.000000 2.048611 13.779365 8.206487 9.294611 12.410346 11.487213 11.995832 9.592124 10.100187 10.674108 6.127705 14.349248 14.774323 7.600407 5.714607 5.363593 3.328011 4.431231 3.964090 8.467394 1.099706 11.941840 12.809528 9.460471 10.583848 14.111541 14.107997 15.444378 14.747506 15.776735 14.741278 6.591441 6.068652 4.488316 3.681964 1.804842 1.804886 0.000000 0.9263647 0.1019214 0.0919829 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12880 NPrTT= 66195 LenC2= 10189 LenP2D= 32301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.939176978446 -896.039478256304 -0.100301277858 -896.112005976852 -0.072527720548 -895.500419055864 0.611586920988 -896.157177419369 -0.656758363505 -896.206119701859 -0.048942282490 -896.223983180221 -0.017863478362 -896.224599549826 -0.000616369605 -896.224637407579 -0.000037857753 -896.224644660229 -0.000007252650 -896.224620961053 0.000023699176 -896.224620635608 0.000000325444 -896.224621265321 -0.000000629713 -896.224621348096 -0.000000082775 -896.224621377093 -0.000000028997 -896.224621380756 -0.000000003663 -896.224621380956 -0.000000000200 -896.224621380965 -0.000000000010 -896.224621380983 -0.000000000018 -896.224621381 19 8.925124751684e+02 -4.993935348206e+03 1.751103367042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50272948e-01 1.85932121e+00 8.72282803e-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 33 34 35 36 37 38 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011047241 -0.002932888 0.001420594 -0.006543220 0.018969459 -0.011618323 -0.023688447 0.014689004 0.010646886 -0.020464699 -0.086706163 -0.034443262 -0.016169383 -0.009374160 0.005617770 -0.004224920 0.002814210 0.005560818 -0.004457760 -0.002048118 -0.005198989 0.021027546 0.004587363 0.001796810 0.002386780 0.004987641 0.002511409 0.003677424 -0.004507771 -0.005799951 -0.010807933 -0.002296045 -0.001796899 0.000868319 -0.012365171 0.008758479 0.001145067 -0.013565099 0.007206945 0.019909260 -0.013494696 -0.007959903 -0.003310028 -0.009272226 -0.001822761 -0.005926124 0.008503059 -0.000428085 0.003505012 -0.013816955 0.002675210 -0.000752450 0.000605962 0.000352294 -0.000292352 0.004853694 -0.000059248 0.016595863 0.082598821 0.035293989 0.009880037 -0.009132498 0.002376513 0.000361186 0.001224288 0.001973064 -0.000041214 -0.000320380 -0.002439365 0.002348054 0.000599123 -0.000342350 0.001376684 -0.000696827 -0.002307713 0.001959944 0.005291220 -0.003531021 -0.002744046 0.000704022 -0.001444418 -0.000140644 -0.001001206 -0.001372639 0.002008222 0.005578851 -0.003265833 -0.000017225 0.000831392 0.001651122 -0.002246605 0.001496128 0.000026916 -0.001500072 -0.002129487 -0.000511795 -0.002035427 -0.001375265 -0.000013223 0.003193006 -0.001186254 0.000831549 0.002423856 0.005642453 -0.001011632 -0.001136173 0.008064911 0.003789178 -0.000131113 0.006508107 -0.006219626 0.002916335 0.007671504 -0.000902510 0.086706163 0.014012620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.244569568584 -896.244633240618 -0.000063672034 -896.244671026152 -0.000037785534 -896.244662253961 0.000008772191 -896.244671844637 -0.000009590676 -896.244672081636 -0.000000236999 -896.244672158590 -0.000000076954 -896.244672179679 -0.000000021088 -896.244672180753 -0.000000001074 -896.244672180912 -0.000000000159 -896.244672180936 -0.000000000024 -896.244672181 11 8.917179982706e+02 -4.963994580956e+03 1.736671634860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 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 -18.795478 -14.041062 -14.014309 -14.000423 -9.967276 -9.966102 -9.957319 -9.952578 -9.944937 -9.942915 -9.942293 -9.933587 -9.913525 -9.907322 -9.906976 -9.906413 -9.906195 -9.905668 -9.905274 -9.903556 -9.901876 -0.970695 -0.883006 -0.859615 -0.829980 -0.779217 -0.764899 -0.708541 -0.689427 -0.681179 -0.677616 -0.667591 -0.646653 -0.618693 -0.592558 -0.556194 -0.550936 -0.529925 -0.527627 -0.494786 -0.482525 -0.474967 -0.453531 -0.437662 -0.428406 -0.422293 -0.414502 -0.406537 -0.399443 -0.389703 -0.381861 -0.377882 -0.375197 -0.372067 -0.369571 -0.368231 -0.352654 -0.351085 -0.338282 -0.338227 -0.326835 -0.313810 -0.308022 -0.304731 -0.293949 -0.287408 -0.280505 -0.279125 -0.242775 -0.229777 -0.227454 -0.204128 -0.199716 -0.166838 -0.099696 -0.037771 -0.036354 -0.019208 -0.015259 -0.005506 0.042577 0.057739 0.067245 0.071708 0.083830 0.088586 0.092623 0.099859 0.108081 0.108507 0.124216 0.128781 0.129581 0.137988 0.144249 0.146526 0.153375 0.160548 0.165409 0.167107 0.169313 0.173180 0.182550 0.184787 0.198552 0.198720 0.204381 0.213080 0.215677 0.223866 0.230017 0.231090 0.245966 0.258330 0.263199 0.277699 0.286912 0.287480 0.295678 0.298523 0.303028 0.306825 0.310319 0.315369 0.315794 0.320718 0.328214 0.333035 0.335839 0.343461 0.350060 0.353530 0.356383 0.366483 0.370089 0.371004 0.374397 0.382789 0.385761 0.389692 0.397117 0.399296 0.410987 0.416815 0.417845 0.421904 0.427298 0.433331 0.436362 0.441884 0.445693 0.447985 0.465214 0.467967 0.479611 0.498693 0.505029 0.506925 0.524806 0.551363 0.558573 0.577144 0.598082 0.604230 0.613109 0.616125 0.625693 0.629629 0.641395 0.647158 0.654434 0.665752 0.686311 0.707121 0.715215 0.726011 0.745420 0.752000 0.784406 0.784819 0.803417 0.831086 0.838870 0.845187 0.869913 0.897886 0.906601 0.931442 0.948563 0.952646 0.979246 0.989668 0.998773 1.015085 1.020371 1.025913 1.043551 1.044186 1.045457 1.065337 1.080061 1.085502 1.088293 1.091840 1.111541 1.123545 1.130390 1.144606 1.171756 1.194366 1.225615 1.241325 1.297317 1.302454 1.330047 1.358345 1.379896 1.409093 1.473687 1.483241 1.491659 1.582452 1.778131 22.270267 22.328872 22.505492 22.511144 22.513841 22.557076 22.565241 22.575314 22.588330 22.590808 22.621030 22.654079 22.716478 22.732770 22.736117 22.784593 22.792475 31.504499 31.531776 31.575573 41.553842 29.116458 22.047290 22.047554 22.044929 15.955761 15.957043 15.957024 15.958296 15.946904 15.957721 15.957742 15.956026 15.953605 15.954376 15.954319 15.953607 15.954423 15.954064 15.954530 15.954099 15.954270 2.543453 1.835268 1.916429 2.219561 1.541423 1.580196 1.682575 1.484140 1.620782 1.669305 1.562510 1.648435 1.700967 1.657065 1.490739 1.486485 1.628895 1.614486 1.190200 1.253196 1.568317 1.432697 1.549032 1.007656 1.419290 1.163630 1.200381 1.258195 1.446123 1.156730 0.997211 1.267381 1.338528 1.297257 1.083189 1.234004 1.504137 1.034358 1.630820 1.155441 1.613082 1.414003 1.911619 1.388950 1.601298 1.449750 1.965669 1.498910 1.138164 1.139341 1.939837 1.653567 1.584278 1.694373 1.379758 1.387242 1.676456 1.865090 1.728516 1.906893 1.463178 1.913721 1.155454 1.234201 1.207113 1.144520 1.291182 1.755116 1.497859 1.381210 1.287755 0.718364 2.009736 1.204628 1.275104 1.349969 1.648566 1.487968 1.184462 1.483177 1.404899 1.653904 1.449574 1.669472 1.344855 1.569690 1.481272 1.223687 1.342061 1.112950 1.664896 1.798914 1.279699 1.738252 1.783075 1.849827 1.316119 1.436220 1.866089 1.311862 1.597677 1.683850 1.869710 1.012484 1.977728 1.338161 1.907076 1.339980 1.320214 2.245774 1.264764 2.311195 1.468436 1.439743 1.641848 1.736301 1.557854 1.928385 2.100316 1.725637 1.483133 1.628880 1.522102 1.595704 1.449613 2.313132 2.447355 2.306445 1.522652 2.178247 1.978999 2.255050 1.501013 2.121927 1.971684 1.511208 2.163627 2.298843 1.614851 2.458625 2.479806 2.274206 2.350548 2.753849 1.991249 2.588266 3.238369 2.296842 2.187990 1.959714 1.978515 2.993520 2.118283 2.226266 2.172806 2.317482 2.374789 2.741779 2.520406 2.265643 3.100695 3.748426 2.717087 2.623282 2.882990 2.808946 2.795210 2.574061 2.896123 2.877596 2.920507 2.831078 2.932391 2.803050 2.747921 2.503586 2.509437 2.909326 2.996953 2.991911 2.815803 2.550809 2.987286 2.765288 2.871496 2.947730 2.709314 2.870892 2.722246 2.924727 2.736353 2.631347 2.780620 2.963896 3.076716 2.934066 3.315394 3.492880 3.154353 3.406120 4.089653 5.378620 57.413222 57.411710 57.413720 57.392828 57.391741 57.395375 57.406396 57.407190 57.410738 57.403235 57.392273 57.403424 57.390269 57.399329 57.399601 57.382120 57.382426 80.060178 80.068864 80.066390 105.841755 8.917179982706D+02 PT4633.200S 2018-03-20T14:21:11.000+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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251817 -0.168498 -0.033866 0.023174 0.478094 -0.338430 -0.364967 0.232419 -0.406846 -0.343921 0.354338 -0.642240 -0.647337 -0.027858 -0.329418 -0.384817 0.334029 -0.371695 -0.367952 -0.266463 -0.540376 0.223411 0.229644 0.257181 0.254191 0.227624 0.233523 0.227665 0.226862 0.227885 0.237723 0.250651 0.262308 0.259902 0.248449 0.225612 0.225524 0.246292 0.00000 -9.96610 -9.95732 -9.95258 -9.94494 -9.94292 -9.94229 -9.93359 -9.91353 -9.90732 -9.90698 -9.90641 -9.90619 -9.90567 -9.90527 -9.90356 -9.90188 -0.97070 -0.88301 -0.85962 -0.82998 -0.77922 -0.76490 -0.70854 -0.68943 -0.68118 -0.67762 -0.66759 -0.64665 -0.61869 -0.59256 -0.55619 -0.55094 -0.52993 -0.52763 -0.49479 -0.48252 -0.47497 -0.45353 -0.43766 -0.42841 -0.42229 -0.41450 -0.40654 -0.39944 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0.65443 0.66575 0.68631 0.70712 0.71522 0.72601 0.74542 0.75200 0.78441 0.78482 0.80342 0.83109 0.83887 0.84519 0.86991 0.89789 0.90660 0.93144 0.94856 0.95265 0.97925 0.98967 0.99877 1.01508 1.02037 1.02591 1.04355 1.04419 1.04546 1.06534 1.08006 1.08550 1.08829 1.09184 1.11154 1.12354 1.13039 1.14461 1.17176 1.19437 1.22561 1.24132 1.29732 1.30245 1.33005 1.35834 1.37990 1.40909 1.47369 1.48324 1.49166 1.58245 1.77813 22.27027 22.32887 22.50549 22.51114 22.51384 22.55708 22.56524 22.57531 22.58833 22.59081 22.62103 22.65408 22.71648 22.73277 22.73612 22.78459 22.79247 31.50450 31.53178 31.57557 41.55384 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 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 -18.79548 -14.04106 -14.01431 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85936 0.94614 0.90037 1.04752 1.12284 1.25772 0.26135 0.30056 0.43161 1.15909 0.83120 0.80957 0.70407 0.94597 0.99257 1.15256 0.07826 0.12496 0.35009 1.15963 0.83039 0.87575 0.73889 0.96808 1.08086 0.90171 -0.06118 0.26247 0.28065 1.16043 0.82961 0.95045 0.77131 0.83429 1.00437 0.86808 0.22086 0.17751 0.21998 1.17442 0.81408 0.76802 0.32729 0.83246 0.91353 0.81705 -0.08911 -0.09025 0.11669 1.17431 0.81412 0.74581 0.52847 0.91904 0.89165 0.82908 0.03104 0.14897 0.24980 1.17432 0.81405 0.74568 0.55324 0.92804 0.88529 0.82147 0.06820 0.13497 0.24121 1.17432 0.81412 0.75771 0.38277 0.83868 0.90899 0.85055 -0.00426 -0.05538 0.14955 1.17443 0.81393 0.75611 0.57851 0.93358 0.88944 0.77320 0.08730 0.18856 0.21814 1.17438 0.81393 0.75412 0.55620 0.92189 0.90435 0.78639 -0.01765 0.14981 0.21379 1.17434 0.81383 0.75240 0.46989 0.88925 0.89505 0.82379 -0.11481 -0.15905 0.12547 1.17425 0.81439 0.73371 0.70668 0.91868 0.84436 0.92403 0.20546 0.13072 0.19202 1.17425 0.81439 0.73373 0.70742 0.88820 0.86666 0.93227 0.18464 0.14591 0.19798 1.17432 0.81404 0.76101 0.37891 0.92359 0.83819 0.83375 -0.07572 0.14548 0.19545 1.17438 0.81399 0.75222 0.56363 0.91756 0.90364 0.79039 0.00563 0.16739 0.22051 1.17438 0.81395 0.75186 0.57924 0.93549 0.89230 0.77973 0.10871 0.15333 0.20200 1.17449 0.81401 0.77839 0.31832 0.76522 0.92355 0.83320 -0.01656 -0.04837 0.13468 1.17434 0.81409 0.74818 0.55097 0.93667 0.88285 0.81111 0.10330 0.12803 0.21704 1.17431 0.81409 0.74512 0.53568 0.91260 0.89968 0.82589 0.00750 0.17363 0.25733 1.17465 0.81346 0.79347 0.34947 0.78123 0.91156 0.81869 0.25440 0.16420 0.20010 1.17435 0.81432 0.74854 0.68752 0.94386 0.77564 0.91569 0.21586 0.09761 0.16384 0.51778 0.24252 0.51737 0.24236 0.51344 0.23435 0.51369 0.23436 0.51035 0.25035 0.51033 0.25035 0.51311 0.26691 0.51035 0.24881 0.51314 0.26695 0.51036 0.24884 0.51382 0.23638 0.51062 0.21721 0.51136 0.23701 0.51570 0.24458 0.51162 0.26539 0.51160 0.26533 0.51293 0.24099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259798 -0.148345 -0.037254 -0.036886 0.415819 -0.332282 -0.366468 0.182949 -0.413203 -0.257216 0.329848 -0.644308 -0.645456 0.010977 -0.309354 -0.390986 0.323090 -0.366567 -0.345840 -0.261227 -0.537224 0.239703 0.240263 0.252212 0.251945 0.239301 0.239317 0.219986 0.240847 0.219914 0.240794 0.249800 0.272166 0.251629 0.239723 0.222990 0.223065 0.246076 0.00000 -1.77498675e+00 1.71884581e+00 9.08880418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5116 4.3689 2.3101 6.6916 -63.9103 -123.8648 -128.4347 8.9925 4.4150 2.4492 41.4930 -18.4616 -23.0314 8.9925 4.4150 2.4492 -213.7365 95.6467 61.6085 12.1433 102.4071 60.4698 3.2891 28.0371 44.8550 3.7091 -10078.5499 -1438.3644 -500.0413 465.5916 282.0096 21.5643 -364.9700 71.1198 -328.0673 -2090.8098 -2268.6495 -335.6927 104.4076 11.7086 4.1874 0 -896.2446722 7.83E-9 2.257E-5 30.8490083,-13.7257283,-17.12328,6.6856758,3.2824792,1.8209248 C01 [X(C17H17N3O1)] -1.7749867 1.7188458 0.9088804 @ -0.000007926 0.000021462 -0.000009089 -0.000055604 0.000014855 0.000007046 0.000063312 0.000055125 -0.000012512 -0.000015566 0.000003536 0.000011258 0.000069121 -0.000015297 0.000011652 -0.000026256 0.000004573 0.000011340 -0.000005955 -0.000018447 0.000008723 -0.000081291 -0.000025966 0.000002414 0.000049578 -0.000008868 -0.000005911 0.000025864 0.000026982 -0.000011559 0.000031396 0.000048245 0.000010140 -0.000014849 0.000021645 0.000022712 -0.000034631 -0.000035223 -0.000022518 -0.000064370 -0.000091281 0.000032154 0.000000615 -0.000000650 -0.000009697 -0.000025410 -0.000003279 -0.000015796 0.000019050 -0.000011427 0.000008276 0.000009548 -0.000010782 0.000005320 -0.000000232 -0.000000554 -0.000010098 0.000014236 0.000034270 -0.000011571 -0.000011926 -0.000011976 -0.000001018 -0.000014346 0.000014082 -0.000017388 0.000006431 0.000008835 -0.000008890 -0.000012207 0.000000699 0.000001977 0.000016961 -0.000019496 -0.000002558 0.000007944 0.000001948 -0.000012027 0.000016915 -0.000010360 -0.000006661 0.000005072 -0.000012027 -0.000003221 0.000010638 0.000004575 -0.000003062 0.000010622 0.000010603 0.000010664 -0.000000777 0.000008585 0.000007166 0.000004829 -0.000002148 0.000004159 0.000000828 -0.000001409 0.000001940 0.000002921 -0.000003498 0.000001452 0.000006575 0.000003932 0.000009362 -0.000001120 -0.000004213 0.000008282 -0.000007725 0.000008382 -0.000013805 0.000007737 -0.000005432 0.000001344 262.20139999999986 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000277491 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22125.inp" -scrdir="/scratch/" chk=000277491-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 000277491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000045 0.013425 0.004531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.3602283612 244 572 244 74 74 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 0 262.20139999999986 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.158401 0.000000 6.493962 5.678757 0.000000 7.263338 7.140465 3.582652 0.000000 10.770340 1.393039 4.286426 5.948994 0.000000 9.982754 2.466002 3.693552 6.194995 1.434568 0.000000 10.221074 2.464778 3.800825 4.677348 1.435769 2.452325 0.000000 7.894039 4.287200 1.400080 3.910779 2.894174 2.478882 2.468413 0.000000 8.584544 3.737704 2.380082 5.340824 2.460059 1.398310 2.806292 1.430119 0.000000 8.861514 3.746936 2.554130 3.487075 2.475156 2.830085 1.399645 1.434015 2.440617 0.000000 4.242562 8.071021 2.429961 3.559305 6.679031 6.114615 6.003403 3.788425 4.765587 4.628321 0.000000 12.861359 1.469988 6.510407 8.426658 2.481319 2.878717 3.809447 5.187081 4.277027 4.956345 8.940256 0.000000 13.053977 1.470609 6.574459 7.342436 2.483508 3.811424 2.878485 5.182450 4.943155 4.277915 8.861994 2.541700 0.000000 5.727756 6.693301 1.325613 2.655857 5.311039 4.920866 4.541381 2.473665 3.670322 3.154914 1.485277 7.658916 7.412265 0.000000 3.681780 9.230117 3.733373 3.581770 7.851235 7.420683 7.013289 5.007940 6.108803 5.613721 1.425765 10.194891 9.891618 2.542042 0.000000 3.757121 8.437917 2.850623 4.931753 7.059209 6.225994 6.650477 4.229028 4.827702 5.366318 1.420685 9.104697 9.410841 2.517089 2.443956 0.000000 1.401028 10.778943 5.105762 5.994604 9.388612 8.640890 8.820709 6.505294 7.245031 7.460521 2.844630 11.516575 11.657097 4.329805 2.442800 2.442492 0.000000 2.382959 10.508575 4.891677 4.932559 9.119782 8.573900 8.356573 6.238672 7.215358 6.960193 2.461817 11.401648 11.233264 3.828630 1.403445 2.821846 1.417907 0.000000 2.498587 9.819812 4.257257 5.994482 8.447504 7.561403 8.056778 5.633360 6.166199 6.765279 2.464480 10.436181 10.813665 3.816873 2.828410 1.406644 1.420767 2.457988 0.000000 6.479448 6.817614 2.468810 1.198428 5.516118 5.501162 4.425627 3.069023 4.472250 3.071124 2.488891 7.982806 7.256990 1.457433 2.863109 3.801650 5.139493 4.266302 4.953139 0.000000 1.465751 12.693359 7.147492 8.443682 11.328286 10.391329 10.944520 8.525535 9.006132 9.638253 5.149621 13.251359 13.705202 6.603238 4.894942 4.297896 2.453601 3.726805 2.892198 7.551674 0.000000 10.564987 2.726726 4.531548 7.260405 2.201252 1.093158 3.454819 3.455485 2.151710 3.922979 6.898754 2.535560 4.191473 5.817445 8.256658 6.826164 9.267407 9.334065 8.092364 6.517437 10.842158 0.000000 10.970498 2.717566 4.691961 4.829214 2.198447 3.452509 1.093627 3.445615 3.899718 2.146073 6.728149 4.181843 2.525936 5.243466 7.600971 7.512348 9.571224 8.981895 8.910537 4.845636 11.779672 4.376379 0.000000 8.095896 4.632101 2.525612 5.926938 3.456601 2.170290 3.900904 2.160373 1.094863 3.423256 4.639396 4.923894 5.927925 3.840420 6.051697 4.379819 6.820960 7.000968 5.614242 4.919304 8.360782 2.483856 4.994154 0.000000 8.675691 4.606187 2.870871 2.534622 3.448115 3.922002 2.142743 2.202631 3.445145 1.092336 4.456312 5.911965 4.875767 2.990868 5.201887 5.442175 7.288591 6.595742 6.792044 2.413820 9.593781 5.015039 2.431960 4.342734 0.000000 12.691759 2.143223 6.480088 8.638651 2.817990 2.869214 4.176739 5.231047 4.196922 5.182630 8.886741 1.108416 3.283659 7.675160 10.179055 8.950539 11.372489 11.336739 10.245001 8.113103 13.014133 2.332339 4.672731 4.707778 6.179617 0.000000 12.688336 2.143223 6.479489 8.637608 2.818281 2.870034 4.176666 5.231059 4.197448 5.182518 8.884857 1.108444 3.283761 7.674042 10.176496 8.948723 11.369485 11.333656 10.242593 8.111981 13.011042 2.333529 4.672244 4.708381 6.179318 1.793902 0.000000 13.939940 2.109539 7.551237 9.248786 3.385310 3.963288 4.574272 6.202010 5.360050 5.831117 9.977647 1.100930 2.574408 8.662532 11.203993 10.185064 12.588061 12.435924 11.524646 8.893589 14.347008 3.623546 4.730008 6.024782 6.715012 1.786588 1.786618 0.000000 12.980976 2.143834 6.576594 7.026495 2.821737 4.179215 2.871872 5.225764 5.167952 4.196459 8.771775 3.282850 1.108269 7.310036 9.728335 9.408701 11.583945 11.087172 10.809968 7.035082 13.693119 4.681355 2.327690 6.187661 4.655723 3.757855 4.164600 3.345421 0.000000 14.089203 2.109833 7.597588 8.438491 3.386610 4.575794 3.962904 6.198736 5.820491 5.361921 9.918928 2.574291 1.100949 8.480747 10.973727 10.415688 12.695999 12.306782 11.812742 8.356049 14.700038 4.739960 3.614135 6.740232 5.976708 3.347243 3.346125 2.130547 1.786454 0.000000 12.974555 2.143720 6.573047 7.021089 2.820242 4.178574 2.868222 5.222901 5.166465 4.192743 8.766606 3.284371 1.108246 7.305485 9.722135 9.404135 11.577892 11.080601 10.804882 7.029942 13.687399 4.681682 2.322247 6.186521 4.651291 4.165322 3.759948 3.347903 1.793613 1.786483 0.000000 4.542915 9.237368 4.085391 2.868151 7.895266 7.661466 6.894410 5.186724 6.439335 5.513835 2.189156 10.320500 9.743905 2.769970 1.095794 3.441635 3.431071 2.160438 3.924171 2.493623 5.852403 8.583426 7.337804 6.558424 4.905931 10.372761 10.370240 11.279722 9.514338 10.841313 9.507822 0.000000 4.668823 7.741756 2.480224 5.324574 6.395519 5.418645 6.186643 3.718232 4.034547 5.020078 2.160874 8.282856 8.823106 2.694311 3.426960 1.094218 3.442185 3.915830 2.180154 4.133348 4.972806 5.913984 7.138143 3.434248 5.313506 8.083851 8.082662 9.376599 8.890432 9.780939 8.886837 4.335465 0.000000 2.562270 11.412920 5.870914 5.372736 10.033047 9.564275 9.184169 7.179426 8.225189 7.784839 3.460583 12.363165 12.060823 4.722294 2.182969 3.915584 2.166892 1.093968 3.440117 4.912682 4.025055 10.358960 9.732356 8.060140 7.311040 12.322590 12.319177 13.380093 11.873095 13.146729 11.865993 2.506553 5.009669 0.000000 2.788884 10.237175 4.891732 7.006667 8.898578 7.878446 8.665300 6.201310 6.512590 7.444171 3.448526 10.716218 11.328362 4.682127 3.922467 2.165662 2.195014 3.455925 1.094126 5.922257 2.588001 8.276902 9.583581 5.803103 7.593518 10.463338 10.461098 11.815452 11.378454 12.284786 11.373870 5.018249 2.505550 4.350054 0.000000 2.133682 12.452909 7.022522 8.579140 11.107385 10.117373 10.800902 8.367026 8.752535 9.532937 5.201388 12.949074 13.509339 6.595865 5.126311 4.222107 2.777932 4.096775 2.877446 7.632241 1.107195 10.514197 11.670640 8.055628 9.560527 12.752511 12.621853 14.045592 13.586370 14.481017 13.461176 6.124590 4.766202 4.523408 2.381111 0.000000 2.133446 12.457760 7.024493 8.578717 11.111617 10.121784 10.804188 8.369605 8.756197 9.535358 5.201986 12.954725 13.513826 6.596689 5.125965 4.223677 2.778207 4.096130 2.879306 7.632337 1.107195 10.519286 11.673860 8.059450 9.562107 12.630437 12.755627 14.051426 13.470349 14.486230 13.585153 6.123764 4.768488 4.521986 2.384275 1.809891 0.000000 2.048612 13.779365 8.206486 9.294612 12.410346 11.487212 11.995833 9.592124 10.100187 10.674108 6.127705 14.349247 14.774324 7.600407 5.714607 5.363593 3.328011 4.431231 3.964090 8.467395 1.099706 11.941840 12.809528 9.460471 10.583849 14.111541 14.107997 15.444378 14.747506 15.776735 14.741278 6.591442 6.068652 4.488316 3.681964 1.804842 1.804886 0.000000 C17H17N3O 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 0 262.20139999999986 AuxInfo=1/0/N:12,13,21,15,16,9,10,6,7,18,19,20,11,8,5,17,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:38ONN2N1C3C3C3C3C3C3C3CCC3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3;s6s8;s7s8;;s2;s2;s3s11;s11;s11;s1;s15s17;s16s17;s4s14;s1;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9263646 0.1019214 0.0919829 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= 12880 NPrTT= 66195 LenC2= 10189 LenP2D= 32301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.978322769484 -896.071722902608 -0.093400133124 -896.128398844608 -0.056675942000 -895.599632489271 0.528766355337 -896.191909656656 -0.592277167385 -896.239542481176 -0.047632824520 -896.244218198627 -0.004675717451 -896.244681753644 -0.000463555017 -896.244708828976 -0.000027075332 -896.244717140371 -0.000008311396 -896.244734817827 -0.000017677456 -896.244734838302 -0.000000020475 -896.244734979203 -0.000000140902 -896.244735095492 -0.000000116288 -896.244735145108 -0.000000049616 -896.244735147363 -0.000000002256 -896.244735147635 -0.000000000272 -896.244735147670 -0.000000000035 -896.244735147656 0.000000000014 -896.244735148 19 8.917175627023e+02 -4.963993650915e+03 1.736671124704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085350. 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= 29890 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= 1.26D-14 1.00D-09 XBig12= 3.44D+03 5.53D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.35D+02 5.15D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.60D+00 1.75D-01. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.93D-03 5.97D-03. 85 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.29D-07 8.41D-05. 20 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.30D-11 5.96D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.53D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 572.406 -18.720 219.929 0.015 0.077 94.763 1211.916 -113.752 493.890 0.040 0.279 145.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2781S 2018-03-20T14:32:56.000+01:00 -18.79548 -14.04105 -14.01431 -14.00043 -9.96728 -9.96612 -9.95732 -9.95258 -9.94494 -9.94292 -9.94229 -9.93359 -9.91354 -9.90734 -9.90698 -9.90641 -9.90621 -9.90567 -9.90527 -9.90357 -9.90189 -0.97070 -0.88300 -0.85962 -0.82998 -0.77923 -0.76490 -0.70854 -0.68943 -0.68118 -0.67762 -0.66759 -0.64666 -0.61870 -0.59256 -0.55620 -0.55094 -0.52993 -0.52763 -0.49479 -0.48253 -0.47497 -0.45353 -0.43767 -0.42840 -0.42230 -0.41450 -0.40654 -0.39945 -0.38970 -0.38186 -0.37789 -0.37520 -0.37207 -0.36957 -0.36824 -0.35266 -0.35109 -0.33829 -0.33823 -0.32684 -0.31381 -0.30802 -0.30473 -0.29395 -0.28741 -0.28051 -0.27913 -0.24278 -0.22977 -0.22746 -0.20413 -0.19972 -0.16683 -0.09970 -0.03777 -0.03636 -0.01921 -0.01526 -0.00551 0.04257 0.05775 0.06724 0.07171 0.08383 0.08858 0.09262 0.09983 0.10809 0.10850 0.12423 0.12877 0.12969 0.13798 0.14425 0.14652 0.15336 0.16054 0.16540 0.16710 0.16931 0.17317 0.18254 0.18478 0.19854 0.19869 0.20439 0.21307 0.21566 0.22385 0.22997 0.23109 0.24592 0.25823 0.26317 0.27766 0.28689 0.28737 0.29565 0.29849 0.30296 0.30682 0.31030 0.31537 0.31569 0.32071 0.32815 0.33302 0.33582 0.34346 0.35005 0.35352 0.35638 0.36645 0.37007 0.37098 0.37435 0.38278 0.38574 0.38965 0.39710 0.39929 0.41095 0.41680 0.41785 0.42184 0.42728 0.43333 0.43635 0.44188 0.44569 0.44796 0.46517 0.46798 0.47958 0.49869 0.50501 0.50692 0.52482 0.55134 0.55858 0.57718 0.59808 0.60423 0.61310 0.61612 0.62569 0.62961 0.64137 0.64715 0.65447 0.66574 0.68632 0.70712 0.71519 0.72601 0.74542 0.75197 0.78438 0.78479 0.80342 0.83108 0.83884 0.84518 0.86991 0.89789 0.90660 0.93144 0.94856 0.95262 0.97924 0.98966 0.99874 1.01506 1.02030 1.02588 1.04356 1.04421 1.04542 1.06530 1.08005 1.08548 1.08827 1.09181 1.11153 1.12350 1.13035 1.14461 1.17170 1.19432 1.22557 1.24130 1.29732 1.30245 1.33002 1.35831 1.37990 1.40907 1.47368 1.48323 1.49164 1.58247 1.77813 22.27026 22.32886 22.50548 22.51114 22.51383 22.55707 22.56523 22.57531 22.58832 22.59079 22.62102 22.65407 22.71647 22.73276 22.73611 22.78459 22.79246 31.50450 31.53179 31.57556 41.55384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259776 -0.148396 -0.037087 -0.036890 0.415755 -0.332263 -0.366455 0.182888 -0.413256 -0.257093 0.329796 -0.644483 -0.645255 0.010699 -0.309363 -0.390893 0.323087 -0.366584 -0.345950 -0.261196 -0.537210 0.239688 0.240287 0.252220 0.251954 0.239347 0.239369 0.220020 0.240832 0.219858 0.240777 0.249848 0.272140 0.251660 0.239795 0.222992 0.223066 0.246073 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 O N N N C C C C C C C C C C C C C C C C C -0.259776 -0.148396 -0.037087 -0.036890 0.415755 -0.092575 -0.126168 0.182888 -0.161036 -0.005139 0.329796 0.054253 0.056212 0.010699 -0.059515 -0.118753 0.323087 -0.114924 -0.106155 -0.261196 0.154920 0.00000 1.77969325e+00 -1.94044914e+00 2.38608376e-03 5.72405650e+02 -1.87203137e+01 2.19928646e+02 1.52188102e-02 7.68385112e-02 9.47626306e+01 -2.7907 -0.0005 -0.0002 0.0008 7.7931 10.1365 22.2893 31.9705 47.7674 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 22.2334 31.8249 47.7640 54.5223 68.4608 75.2721 111.4687 126.8880 132.3830 146.3950 158.1131 199.0244 207.2226 216.1685 224.6451 249.0554 287.7626 291.9334 358.0872 365.2865 380.4102 405.1787 417.0067 431.6341 445.6566 473.6353 480.1909 509.7809 538.0378 539.4516 597.4559 622.8258 629.5680 676.8545 696.9377 727.3884 743.6418 748.0224 772.0580 802.2552 823.2990 827.5730 830.0477 844.2307 942.2941 959.6885 965.9914 966.8441 982.4129 982.6136 986.7004 989.5641 1009.5027 1056.4233 1105.0864 1110.9428 1111.9552 1112.4160 1132.4069 1156.8503 1167.4032 1171.0568 1180.9649 1222.7147 1231.3046 1257.9195 1285.9195 1303.7401 1312.2627 1365.5309 1370.6946 1375.3332 1426.6675 1431.3307 1436.6740 1455.9515 1458.8672 1465.5081 1467.4239 1472.0264 1477.9664 1493.1158 1497.5797 1502.8489 1504.6631 1522.5485 1539.2802 1573.2589 1617.8168 1630.3046 2127.6237 2949.4100 2956.1535 2962.2105 3018.1919 3021.3114 3051.4310 3101.8639 3111.6187 3127.0158 3138.7685 3148.2921 3149.1012 3158.6059 3167.4255 3170.6698 3172.0964 3187.9645 3.5339 4.7044 4.7430 5.1009 4.0694 2.2975 3.8379 1.7837 7.5596 6.2479 2.3733 1.1291 5.2373 1.5096 3.6914 1.8781 3.9620 4.4633 7.1207 5.1798 5.7842 4.7710 3.0220 3.5743 4.1730 4.0346 4.1892 2.6254 4.3153 2.3023 5.8966 7.3310 7.1071 5.4973 6.2423 7.3088 3.8657 4.2170 6.1867 1.2562 1.2523 6.8848 1.8157 1.6920 3.1544 1.3752 1.3510 1.3564 1.3526 7.4771 5.8672 3.1438 2.6817 1.5095 1.2371 1.2601 1.3273 1.3729 1.4431 1.3652 1.7356 1.2810 1.9224 1.5363 2.9751 2.8258 3.8216 1.3057 1.5409 3.3553 3.4036 5.2044 3.4829 1.1968 1.2551 2.4071 1.3821 1.0398 1.0500 1.0774 1.0454 1.1420 2.1050 8.0629 1.3862 2.1255 5.9008 7.2941 6.2948 6.3636 12.6752 1.0366 1.0390 1.0328 1.0997 1.1027 1.1041 1.0967 1.0947 1.0996 1.0889 1.0875 1.0871 1.0877 1.0953 1.0962 1.0956 1.0941 0.0010 0.0028 0.0064 0.0089 0.0112 0.0077 0.0281 0.0169 0.0781 0.0789 0.0350 0.0264 0.1325 0.0416 0.1098 0.0686 0.1933 0.2241 0.5380 0.4072 0.4932 0.4615 0.3096 0.3924 0.4883 0.5333 0.5691 0.4020 0.7360 0.3947 1.2401 1.6755 1.6597 1.4838 1.7864 2.2784 1.2595 1.3902 2.1727 0.4764 0.5001 2.7781 0.7371 0.7105 1.6502 0.7463 0.7428 0.7471 0.7691 4.2536 3.3655 1.8138 1.6102 0.9926 0.8901 0.9163 0.9669 1.0010 1.0903 1.0765 1.3936 1.0350 1.5797 1.3533 2.6576 2.6345 3.7233 1.3076 1.5634 3.6863 3.7677 5.8001 4.1768 1.4446 1.5263 3.0063 1.7331 1.3158 1.3321 1.3755 1.3454 1.5001 2.7815 10.7293 1.8490 2.9030 8.2375 10.6371 9.7071 9.9653 33.8061 5.3130 5.3496 5.3393 5.9021 5.9308 6.0570 6.2168 6.2449 6.3350 6.3205 6.3511 6.3518 6.3938 6.4741 6.4929 6.4955 6.5514 1.5434 0.4651 0.2426 2.1324 0.0707 0.0682 10.1421 0.1025 0.9340 5.2179 1.7615 0.0826 0.8754 0.7685 1.0216 3.4377 0.0325 5.7353 3.0861 5.3828 14.7892 0.0699 0.0156 0.0135 11.3258 3.9972 11.8265 1.1507 20.5235 40.0467 22.7285 1.2281 4.1040 2.8883 6.3944 3.6531 2.4482 2.2436 6.8848 0.0534 0.0099 3.7553 82.2929 79.4128 38.0167 0.6067 0.1734 0.3930 1.5185 113.5183 3.4349 7.9301 4.1717 25.9018 0.0027 0.2318 1.0255 15.7953 21.6625 1.7525 5.8804 222.7642 79.8423 64.9677 272.9725 33.9764 218.7592 5.8210 0.7048 59.3116 244.3955 35.9530 5.8155 6.8054 19.1206 13.2467 38.1811 0.1005 13.6332 74.5615 23.6744 0.7530 73.9173 152.3663 4.9011 235.9461 102.0582 2.9794 394.3809 423.6005 95.4764 88.3586 216.3722 86.5972 7.4210 69.4792 47.3061 3.6630 49.2316 31.7328 4.3652 6.5308 6.3705 14.2695 11.0311 17.8131 20.3372 7.9660 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 -0.31 0.00 0.00 0.25 0.00 0.00 -0.27 0.01 -0.11 0.21 -0.01 0.11 0.21 0.00 0.00 0.14 -0.02 -0.12 -0.30 0.00 0.00 -0.20 0.02 0.13 -0.30 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.10 -0.01 -0.05 -0.15 0.01 0.05 -0.15 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 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