Gaussian 09 GINC-KIMIK2032 CBGUSER 000037731 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.22839999999974 0 1 AuxInfo=1/0/N:17,27,26,25,24,20,22,9,19,15,14,12,11,10,8,7,23,21,18,16,13,6,3,5,4,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1OONC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s8;s3s6;s10s13;s10;s1s12;s6;s2s15s16;s11;s11;s4s19;s20;s5s21s22;s1;s2;s4;s5;s9;s9;s12;s14;s15;s17;s17;s17;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19287.inp" -scrdir="/scratch/" chk=000037731.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037731 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 19 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 27 27 16 24 18 25 13 21 26 23 27 7 13 17 8 9 10 12 11 28 29 14 15 19 20 16 30 14 31 18 32 18 33 34 35 21 36 22 37 23 23 38 39 40 41 42 43 44 45 46 47 48 49 50 1.381 1.4139 1.3798 1.4142 1.2312 1.3623 1.4263 1.3622 1.4262 1.4111 1.4004 1.4647 1.3584 1.5158 1.4776 1.4723 1.4968 1.0944 1.0968 1.3384 1.4628 1.392 1.3923 1.3464 1.0837 1.4803 1.0857 1.3455 1.0859 1.4556 1.0937 1.0918 1.0947 1.3948 1.08 1.3948 1.0866 1.3949 1.3949 1.0867 1.0953 1.0959 1.0943 1.0942 1.0954 1.0958 1.0945 1.0947 1.0934 1.0947 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 18 21 23 7 7 13 6 6 8 7 7 10 7 7 7 11 11 28 8 8 14 9 9 19 8 8 16 3 3 6 10 10 13 10 10 18 1 1 12 6 6 6 33 33 34 2 2 15 11 11 21 11 11 22 4 4 19 20 20 23 5 5 21 1 1 1 39 39 40 2 2 2 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 26 27 13 17 17 8 9 9 10 12 12 11 28 29 28 29 29 14 15 15 19 20 20 16 30 30 6 14 14 13 31 31 18 32 32 12 18 18 33 34 35 34 35 35 15 16 16 21 36 36 22 37 37 19 23 23 23 38 38 21 22 22 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.7282 110.7807 117.0248 117.0281 122.7636 118.618 118.6184 120.107 116.1727 123.7201 119.2333 124.2002 116.5665 111.8507 112.4455 110.8244 111.672 107.5947 101.9203 120.7704 119.6256 119.6041 119.8169 119.7918 120.3912 120.932 120.2994 118.7436 125.5648 118.0203 116.4148 120.7108 122.4062 116.883 120.0064 119.2449 120.7348 120.0025 118.2028 121.7166 109.9752 110.6467 110.5965 111.9564 106.805 106.7499 120.2295 118.5403 121.1529 119.8052 123.5207 116.6741 119.8038 120.9708 119.2254 119.4646 120.5324 120.003 119.9991 119.6069 120.394 120.563 119.4393 119.9977 111.7349 111.2792 108.0947 109.9619 107.8008 107.8077 108.0935 111.7184 111.2753 107.7927 107.8178 109.9821 110.6102 110.4957 108.2617 110.1035 108.6608 108.6453 110.621 110.501 108.2615 110.0879 108.6427 108.6633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 24 24 16 16 16 25 25 18 18 18 26 26 21 21 21 27 27 23 23 23 13 13 17 17 7 7 17 17 7 7 7 13 13 13 6 6 9 9 6 6 6 8 8 8 7 7 12 12 7 7 10 10 7 7 28 28 29 29 8 8 15 15 8 8 14 14 9 9 20 20 9 9 19 19 8 8 30 30 3 3 6 6 10 10 32 32 1 1 12 12 11 11 36 36 11 11 37 37 4 4 19 19 20 20 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 24 24 24 18 18 25 25 25 21 21 26 26 26 23 23 27 27 27 7 7 7 7 13 13 13 13 17 17 17 17 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 18 39 40 41 15 16 42 43 44 19 23 45 46 47 21 22 48 49 50 8 9 8 9 3 14 3 14 33 34 35 33 34 35 10 12 10 12 11 28 29 11 28 29 14 15 14 15 16 30 16 30 19 20 19 20 19 20 13 31 13 31 18 32 18 32 21 36 21 36 22 37 22 37 1 18 1 18 10 31 10 31 2 16 2 16 2 15 2 15 4 23 4 23 23 38 23 38 5 22 5 22 5 21 5 21 93.1542 -90.0033 61.4473 -61.8975 179.9037 93.1598 -90.0013 179.7212 61.2853 -62.0707 89.943 -90.0084 60.9087 -61.2736 179.8604 -90.0016 90.0249 60.6491 -61.5243 179.5849 0.0529 -179.8062 -179.9512 0.1897 -179.9879 -0.0434 0.0162 179.9607 65.5055 -58.6959 -176.7698 -114.4985 121.3002 3.2263 -0.0209 179.9518 179.827 -0.2003 89.8505 -36.7436 -150.0859 -90.0029 143.403 30.0607 -0.018 179.9726 -179.9928 -0.0022 -179.9482 -1.7913 0.0252 178.1821 44.9465 -134.9998 171.9596 -7.9867 -76.9902 103.0635 0.0263 179.9908 -179.9644 0.0001 -0.0335 178.6228 179.9572 -1.3864 -179.9611 0.1418 -0.0151 -179.9122 179.9544 -0.1122 0.0084 179.9418 176.7146 -0.014 -1.4704 -178.1991 179.9523 -0.0141 0.0034 -179.9629 176.8016 0.0466 -1.8344 -178.5894 6.3826 -176.8089 -176.832 -0.0235 -179.9374 0.0143 -0.0334 179.9183 -0.0009 179.9395 -179.9355 0.0049 -0.0291 179.9443 -179.9802 -0.0069 179.9738 0.0002 0.0339 -179.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 300 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 18324 LenP2D= 56158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.31D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.00592 0.00822 0.00940 0.01106 0.01245 0.01344 0.01350 0.01396 0.01441 0.01486 0.01504 0.01564 0.01624 0.01632 0.01778 0.01825 0.01839 0.01971 0.01984 0.02039 0.02090 0.02149 0.02158 0.02164 0.02166 0.02173 0.02180 0.02182 0.02192 0.02217 0.02289 0.02449 0.03406 0.03687 0.04907 0.06413 0.07322 0.07830 0.10190 0.10213 0.10276 0.10281 0.10452 0.10728 0.10779 0.10801 0.10874 0.13264 0.13832 0.15625 0.15892 0.15950 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16025 0.16052 0.16059 0.16147 0.16190 0.16230 0.21038 0.22061 0.22452 0.23031 0.23414 0.23531 0.24017 0.24248 0.24651 0.24876 0.24971 0.24987 0.24988 0.24990 0.24995 0.25004 0.25064 0.25645 0.26849 0.28494 0.30801 0.31113 0.32527 0.33153 0.33400 0.33944 0.33998 0.34149 0.34174 0.34204 0.34233 0.34273 0.34278 0.34284 0.34294 0.34325 0.34345 0.34389 0.34422 0.34429 0.34442 0.34595 0.34877 0.35173 0.35205 0.35278 0.35314 0.35367 0.35820 0.36011 0.36050 0.36748 0.38725 0.39975 0.41505 0.42107 0.42486 0.43360 0.43598 0.43823 0.46412 0.46785 0.47454 0.47881 0.48581 0.49029 0.51276 0.52056 0.52998 0.53279 0.55019 0.55514 0.58040 0.82528 RFO step: Lambda=-3.83587416D-07. 1 2 3 0.00216275 0.00000187 0.00000000 0.00000118 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D100 D101 D102 D103 D104 D105 D106 2.67474 2.80317 2.66401 2.80384 2.41025 2.67172 2.80129 2.67116 2.80305 2.60672 2.79284 2.80113 2.68559 2.87520 2.76340 2.72493 2.90146 2.08847 2.08532 2.65385 2.72674 2.67605 2.67936 2.61985 2.06681 2.70569 2.06582 2.61900 2.06878 2.75109 2.08834 2.08115 2.08103 2.66495 2.06952 2.66704 2.07245 2.69509 2.66588 2.06870 2.08803 2.09149 2.07993 2.07934 2.08674 2.09058 2.08775 2.09107 2.07949 2.08775 2.09064 2.07950 1.99421 2.01008 2.00387 2.00174 2.16543 2.11723 2.00050 2.09437 2.05578 2.13302 2.06938 2.14414 2.06939 2.00380 1.91428 1.89420 1.89602 1.90786 1.84070 2.09387 2.06889 2.12029 2.11340 2.09653 2.07240 2.11882 2.12188 2.04213 2.07637 2.21254 1.99426 2.14887 2.10999 2.02431 2.11869 2.09061 2.07376 2.07758 2.11113 2.09403 1.93583 1.93170 1.85374 1.91502 1.89769 1.92891 2.07666 2.11093 2.09413 2.11025 2.11655 2.05638 2.10591 2.09059 2.08661 2.05735 2.13145 2.09360 2.10293 2.11914 2.06097 2.13643 2.06613 2.07995 1.93471 1.92011 1.84085 1.91812 1.92951 1.91934 1.83741 1.93702 1.91551 1.93271 1.91854 1.92111 1.94001 1.91918 1.83823 1.91483 1.93141 1.91904 1.93872 1.91915 1.83896 1.91552 1.93143 1.91891 1.99658 -1.17701 1.01214 -1.11299 3.10104 2.08595 -1.11366 3.07806 0.98615 -1.14118 2.08347 -1.10084 1.00771 -1.11617 3.10016 -1.11217 2.06911 1.00685 -1.11703 3.09907 -0.01778 3.12734 3.13239 -0.00567 -3.13194 0.00445 0.00159 3.13798 1.21140 -0.91845 -3.01272 -1.92237 2.23096 0.13669 0.02288 -3.09309 -3.12240 0.04481 1.38723 -0.75303 -2.75567 -1.75075 2.39217 0.38954 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0.00001 -0.00002 0.00001 -0.00008 0.00005 -0.00006 -0.00024 -0.00006 -0.00010 -0.00006 -0.00003 -0.00012 0.00011 -0.00006 -0.00025 -0.00009 -0.00007 -0.00010 -0.00010 -0.00003 -0.00002 -0.00009 -0.00009 -0.00011 -0.00010 -0.00001 -0.00011 -0.00011 -0.00001 -0.00027 -0.00043 -0.00002 -0.00038 -0.00003 0.00001 0.00002 0.00001 0.00027 -0.00027 -0.00002 -0.00005 0.00007 0.00004 0.00005 -0.00001 0.00032 -0.00034 -0.00008 0.00016 -0.00004 -0.00011 -0.00013 -0.00003 0.00015 -0.00005 0.00009 -0.00004 0.00008 -0.00021 0.00013 -0.00024 -0.00020 0.00044 -0.00003 0.00012 -0.00008 -0.00017 0.00015 0.00002 -0.00018 -0.00019 0.00001 0.00023 -0.00016 0.00028 -0.00010 0.00010 0.00002 -0.00004 -0.00004 0.00008 -0.00015 0.00004 0.00011 -0.00012 0.00019 -0.00008 -0.00003 -0.00003 0.00006 0.00002 -0.00016 0.00016 -0.00003 -0.00022 -0.00002 0.00020 0.00006 0.00000 0.00007 -0.00011 -0.00024 -0.00002 0.00001 0.00028 -0.00004 -0.00016 -0.00002 0.00034 -0.00003 -0.00011 -0.00012 -0.00014 -0.00001 0.00037 -0.00006 -0.00005 0.00078 0.00045 -0.00013 -0.00021 -0.00009 0.00113 0.00157 -0.00196 -0.00192 -0.00204 0.00100 0.00077 -0.00142 -0.00172 -0.00149 -0.00031 -0.00058 -0.00096 -0.00125 -0.00111 -0.00069 -0.00086 -0.00004 -0.00022 0.00004 0.00093 -0.00057 0.00033 0.00091 0.00086 0.00062 0.00149 0.00144 0.00121 0.00016 0.00037 0.00035 0.00055 0.00070 0.00022 0.00028 0.00052 0.00004 0.00010 0.00005 0.00001 -0.00015 -0.00019 -0.00028 -0.00019 -0.00007 0.00002 -0.00164 -0.00175 -0.00130 -0.00141 -0.00140 -0.00151 0.00026 -0.00005 0.00030 -0.00001 0.00019 0.00016 0.00015 0.00012 -0.00014 -0.00010 -0.00002 0.00002 0.00018 0.00020 0.00005 0.00008 0.00000 0.00033 -0.00008 0.00025 0.00028 0.00057 -0.00070 -0.00040 0.00050 0.00006 0.00053 0.00010 -0.00042 0.00001 -0.00076 -0.00032 -0.00028 -0.00006 -0.00032 -0.00010 -0.00001 -0.00010 -0.00003 -0.00013 0.00008 0.00034 -0.00016 0.00010 0.00019 -0.00007 0.00028 0.00002 2.67463 2.80351 2.66387 2.80415 2.41035 2.67178 2.80149 2.67139 2.80327 2.60663 2.79277 2.80136 2.68554 2.87508 2.76322 2.72489 2.90142 2.08846 2.08532 2.65392 2.72679 2.67606 2.67917 2.61986 2.06679 2.70570 2.06574 2.61905 2.06872 2.75085 2.08828 2.08105 2.08097 2.66491 2.06940 2.66715 2.07240 2.69484 2.66578 2.06863 2.08793 2.09140 2.07989 2.07932 2.08664 2.09049 2.08764 2.09097 2.07948 2.08764 2.09053 2.07949 1.99394 2.00965 2.00385 2.00137 2.16539 2.11724 2.00052 2.09438 2.05605 2.13275 2.06935 2.14409 2.06946 2.00384 1.91433 1.89419 1.89634 1.90752 1.84063 2.09402 2.06885 2.12018 2.11328 2.09650 2.07255 2.11877 2.12197 2.04209 2.07646 2.21233 1.99439 2.14863 2.10980 2.02475 2.11866 2.09072 2.07367 2.07741 2.11128 2.09405 1.93565 1.93151 1.85375 1.91525 1.89752 1.92919 2.07656 2.11104 2.09415 2.11021 2.11652 2.05646 2.10576 2.09062 2.08672 2.05722 2.13164 2.09352 2.10291 2.11911 2.06103 2.13645 2.06597 2.08011 1.93468 1.91988 1.84083 1.91832 1.92957 1.91934 1.83748 1.93691 1.91527 1.93269 1.91855 1.92139 1.93997 1.91902 1.83821 1.91517 1.93139 1.91893 1.93860 1.91901 1.83895 1.91589 1.93137 1.91885 1.99736 -1.17656 1.01201 -1.11320 3.10096 2.08709 -1.11209 3.07610 0.98423 -1.14322 2.08448 -1.10007 1.00629 -1.11789 3.09867 -1.11248 2.06854 1.00590 -1.11828 3.09797 -0.01847 3.12648 3.13235 -0.00589 -3.13190 0.00538 0.00102 3.13831 1.21231 -0.91759 -3.01210 -1.92088 2.23241 0.13790 0.02305 -3.09273 -3.12205 0.04536 1.38793 -0.75282 -2.75538 -1.75023 2.39221 0.38964 -0.01572 3.10820 3.10118 -0.05809 -3.13238 0.03867 0.03503 -3.07711 0.76184 -2.42493 2.91224 -0.27453 -1.37084 1.72558 0.00303 3.13973 -3.12035 0.01635 0.02174 -3.10251 -3.13781 0.02113 3.10420 -0.03426 0.00717 -3.13128 -3.12562 0.02962 -0.02816 3.12709 3.13448 0.02489 -0.03527 3.13832 3.13925 0.00233 0.00236 -3.13456 3.12294 0.03836 -0.03584 -3.12042 0.02822 3.11165 3.13718 -0.06257 3.13438 0.03476 -0.01025 -3.10986 0.00692 -3.11648 3.13490 0.01149 0.02792 3.12979 3.12569 -0.05563 3.13850 0.03503 -0.02068 -3.12415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000028 0.008255 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.491830e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 19 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 27 27 16 24 18 25 13 21 26 23 27 7 13 17 8 9 10 12 11 28 29 14 15 19 20 16 30 14 31 18 32 18 33 34 35 21 36 22 37 23 23 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4154 1.4834 1.4097 1.4837 1.2754 1.4138 1.4824 1.4135 1.4833 1.3794 1.4779 1.4823 1.4212 1.5215 1.4623 1.442 1.5354 1.1052 1.1035 1.4044 1.4429 1.4161 1.4179 1.3864 1.0937 1.4318 1.0932 1.3859 1.0948 1.4558 1.1051 1.1013 1.1012 1.4102 1.0951 1.4113 1.0967 1.4262 1.4107 1.0947 1.1049 1.1068 1.1006 1.1003 1.1043 1.1063 1.1048 1.1065 1.1004 1.1048 1.1063 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 18 21 23 7 7 13 6 6 8 7 7 10 7 7 7 11 11 28 8 8 14 9 9 19 8 8 16 3 3 6 10 10 13 10 10 18 1 1 12 6 6 6 33 33 34 2 2 15 11 11 21 11 11 22 4 4 19 20 20 23 5 5 21 1 1 1 39 39 40 2 2 2 42 42 43 4 4 4 45 45 46 5 5 5 48 48 49 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 26 27 13 17 17 8 9 9 10 12 12 11 28 29 28 29 29 14 15 15 19 20 20 16 30 30 6 14 14 13 31 31 18 32 32 12 18 18 33 34 35 34 35 35 15 16 16 21 36 36 22 37 37 19 23 23 23 38 38 21 22 22 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.2599 115.169 114.8131 114.6914 124.0699 121.3084 114.6201 119.9987 117.7878 122.2131 118.5665 122.8503 118.5673 114.8096 109.6799 108.5297 108.6342 109.3124 105.4644 119.9697 118.5388 121.4836 121.089 120.1221 118.7397 121.3995 121.5747 117.0057 118.9673 126.7694 114.2625 123.1212 120.8938 115.9845 121.3923 119.7829 118.8175 119.0368 120.9588 119.9791 110.9148 110.6781 106.2117 109.7224 108.7296 110.5184 118.9839 120.9476 119.985 120.9085 121.2695 117.8218 120.6599 119.7818 119.5538 117.8774 122.1228 119.9547 120.4893 121.418 118.0848 122.4086 118.3807 119.1723 110.8507 110.0139 105.4731 109.9002 110.5527 109.9702 105.2758 110.983 109.7506 110.736 109.9243 110.0717 111.1544 109.961 105.3229 109.7116 110.6617 109.953 111.0807 109.9591 105.3648 109.7514 110.6626 109.9453 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 24 24 16 16 16 25 25 18 18 18 26 26 21 21 21 27 27 23 23 23 13 13 17 17 7 7 17 17 7 7 7 13 13 13 6 6 9 9 6 6 6 8 8 8 7 7 12 12 7 7 10 10 7 7 28 28 29 29 8 8 15 15 8 8 14 14 9 9 20 20 9 9 19 19 8 8 30 30 3 3 6 6 10 10 32 32 1 1 12 12 11 11 36 36 11 11 37 37 4 4 19 19 20 20 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 24 24 24 18 18 25 25 25 21 21 26 26 26 23 23 27 27 27 7 7 7 7 13 13 13 13 17 17 17 17 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 18 39 40 41 15 16 42 43 44 19 23 45 46 47 21 22 48 49 50 8 9 8 9 3 14 3 14 33 34 35 33 34 35 10 12 10 12 11 28 29 11 28 29 14 15 14 15 16 30 16 30 19 20 19 20 19 20 13 31 13 31 18 32 18 32 21 36 21 36 22 37 22 37 1 18 1 18 10 31 10 31 2 16 2 16 2 15 2 15 4 23 4 23 23 38 23 38 5 22 5 22 5 21 5 114.3955 -67.4377 57.9916 -63.7696 177.6767 119.5164 -63.8078 176.3598 56.5024 -65.3849 119.3742 -63.0732 57.7375 -63.952 177.6263 -63.7226 118.5513 57.6885 -64.0009 177.5639 -1.0188 179.1834 179.4728 -0.325 -179.4471 0.2552 0.0909 179.7932 69.4081 -52.6231 -172.6161 -110.1439 127.8249 7.8318 1.3112 -177.2212 -178.9002 2.5674 79.4824 -43.1456 -157.888 -100.3106 137.0614 22.3189 -0.9034 178.0861 177.6928 -3.3177 -179.4564 2.226 2.0112 -176.3064 43.7438 -138.8379 166.9333 -15.6484 -78.4632 98.9551 0.1589 179.8965 -178.8002 0.9374 1.2343 -177.7696 -179.7922 1.204 177.8653 -1.9572 0.4121 -179.4104 -179.0949 1.6856 -1.6163 179.1642 179.5925 1.4073 -2.0163 179.7985 179.8502 0.1007 0.1753 -179.5742 178.9029 2.1944 -2.0839 -178.7924 1.641 178.2838 179.7907 -3.5666 179.6027 1.995 -0.5688 -178.1765 0.3971 -178.5558 179.6183 0.6655 1.5952 179.3039 179.0982 -3.1931 179.8124 2.011 -1.2005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:17,27,26,25,24,20,22,9,19,15,14,12,11,10,8,7,23,21,18,16,13,6,3,5,4,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1OONC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s8;s3s6;s10s13;s10;s1s12;s6;s2s15s16;s11;s11;s4s19;s20;s5s21s22;s1;s2;s4;s5;s9;s9;s12;s14;s15;s17;s17;s17;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770846 0.000000 7.648830 7.111990 0.000000 5.966198 7.165151 7.455559 0.000000 8.278766 9.734875 8.506664 2.779644 0.000000 6.108225 6.401577 2.341433 5.856880 6.853576 0.000000 4.863126 5.604063 3.616968 5.114486 6.366615 1.411058 0.000000 3.721069 4.246336 4.080482 5.146394 6.918946 2.399875 1.358420 0.000000 5.232636 6.594550 4.826168 4.881190 5.643170 2.485036 1.515763 2.535536 0.000000 4.209155 3.704623 3.539222 5.956807 7.915090 2.788691 2.447270 1.477605 3.877940 0.000000 5.661504 7.129868 5.486332 3.651207 4.146374 3.284652 2.495355 3.346428 1.496802 4.630173 0.000000 2.362136 3.677152 5.548711 4.963475 6.953704 3.784155 2.502265 1.472302 3.027745 2.509363 3.651338 0.000000 6.453787 6.129566 1.231170 6.569231 7.816888 1.400358 2.467953 2.850304 3.806870 2.450728 4.543512 4.320070 0.000000 5.546973 4.784190 2.327952 6.581289 8.298894 2.448793 2.825944 2.449086 4.339570 1.338373 5.087373 3.747263 1.480283 0.000000 3.670137 2.362997 4.749785 6.492256 8.768147 4.251338 3.773584 2.541659 5.077026 1.462800 5.752572 2.859537 3.796058 2.421842 0.000000 1.381014 2.437633 6.280849 5.566254 7.858895 4.851631 3.710024 2.453267 4.373328 2.830149 4.918935 1.346438 5.096410 4.168427 2.440413 0.000000 7.335999 7.843527 2.832286 6.317208 6.705206 1.464696 2.473105 3.723246 2.782172 4.253385 3.378795 4.975311 2.463976 3.799985 5.716003 6.157480 0.000000 2.434358 1.379837 5.942011 6.318512 8.736181 5.048710 4.225924 2.868586 5.254925 2.432845 5.855690 2.447950 4.883527 3.639470 1.345500 1.455626 6.480257 0.000000 5.081631 6.466963 5.825963 2.381308 3.663972 3.829136 2.934693 3.293654 2.500058 4.438393 1.392047 3.354856 4.826178 5.054437 5.329951 4.406472 4.270699 5.308318 0.000000 6.968450 8.520303 6.204097 4.151965 3.655123 4.138135 3.663402 4.680525 2.499933 5.919626 1.392272 5.021196 5.442773 6.219074 7.105558 6.294143 3.732708 7.247325 2.416030 0.000000 6.012182 7.391555 6.800177 1.362301 2.394510 4.992125 4.270390 4.610457 3.781721 5.623665 2.411108 4.593729 5.914618 6.170614 6.417895 5.487133 5.255735 6.353283 1.394799 2.789704 0.000000 7.673560 9.241718 7.126734 3.663919 2.380997 5.232854 4.800444 5.684674 3.781667 6.853320 2.411284 5.921159 6.427580 7.155796 7.954233 7.092839 4.828713 8.044246 2.789785 1.394798 2.416035 0.000000 7.257918 8.742397 7.393697 2.394252 1.362178 5.593020 5.045057 5.656012 4.281042 6.727579 2.784240 5.745040 6.632784 7.134828 7.656403 6.749441 5.491980 7.657060 2.415998 2.415951 1.394914 1.394915 0.000000 1.413927 3.262019 8.305596 5.306840 7.774049 6.761455 5.519667 4.442710 5.798057 4.928065 5.872102 3.131238 7.124015 6.232462 4.364962 2.299699 7.949183 3.161682 5.005437 7.117997 5.641794 7.579065 6.929958 0.000000 3.263319 1.414236 7.725351 8.402308 10.890043 7.071611 6.289170 4.964479 7.246503 4.428363 7.986405 4.372543 6.779606 5.441349 3.133331 3.166195 8.496819 2.299718 7.491428 9.371248 8.520118 10.212329 9.832514 4.068866 0.000000 5.728098 7.239018 8.621248 1.426304 3.405002 6.893398 5.946747 5.799781 5.591673 6.682069 4.451798 5.253996 7.642424 7.502195 7.009184 5.666071 7.432715 6.563447 3.218217 4.964742 2.378226 4.466355 3.232879 4.845359 8.427522 0.000000 9.188914 10.329117 8.503828 3.404971 1.426233 7.177177 6.935452 7.522780 6.418409 8.331824 4.960244 7.758765 7.981751 8.530516 9.212741 8.636993 6.952286 9.338203 4.466878 4.456360 3.233114 3.218547 2.378104 8.666783 11.553126 4.276155 0.000000 6.164912 7.494480 4.886994 5.769130 6.129841 2.665902 2.182175 3.370242 1.094377 4.584320 2.155905 3.980581 4.041121 4.833261 5.865629 5.312864 2.453838 6.141107 3.413175 2.604322 4.563713 3.995043 4.794103 6.820277 8.041011 6.517413 6.861228 0.000000 4.633196 6.350420 5.671586 5.169365 6.066456 3.361029 2.163946 2.719762 1.096833 4.167073 2.106180 2.697839 4.581262 4.873765 5.156767 3.994939 3.784903 5.081259 2.887268 3.078152 4.161027 4.295737 4.730053 5.284886 6.883545 5.614220 7.012376 1.701931 0.000000 2.570051 4.532483 6.219226 4.759669 6.515188 4.191048 2.789098 2.225285 2.726745 3.503645 3.239835 1.083661 4.994071 4.654418 3.941939 2.095360 5.153560 3.423376 3.060434 4.517805 4.264518 5.406577 5.302756 3.215287 5.150243 4.896875 7.476287 3.664625 2.097983 0.000000 6.178935 4.928487 2.552331 7.367920 9.163700 3.416026 3.910960 3.455610 5.423467 2.127760 6.136655 4.636379 2.196203 1.085678 2.666604 4.830107 4.653881 4.004941 6.029927 7.247225 7.071196 8.134079 8.056277 6.839885 5.523216 8.295341 9.294443 5.887267 5.948603 5.609649 0.000000 4.550161 2.608238 4.880204 7.272679 9.581864 4.884392 4.647877 3.521255 6.034738 2.206999 6.698346 3.945181 4.141779 2.663359 1.085851 3.433429 6.329534 2.117260 6.255611 8.022683 7.278006 8.843064 8.514885 5.170402 3.250832 7.833491 9.915611 6.770008 6.186043 5.027490 2.445867 0.000000 7.518497 8.219306 3.522080 6.979934 7.241729 2.106150 2.802864 4.072480 2.789289 4.739131 3.665299 5.197387 3.148140 4.397107 6.173053 6.419590 1.093658 6.848843 4.770904 3.908545 5.830065 5.148251 5.988460 8.256853 8.728431 7.985456 7.623487 2.088996 3.615655 5.251042 5.268323 6.837181 0.000000 7.494803 8.200718 3.595413 5.609888 5.709230 2.113051 2.764275 4.049360 2.696279 4.749405 2.791460 5.156338 3.195647 4.434061 6.183648 6.390046 1.091764 6.841915 3.695903 2.889444 4.483887 3.846293 4.546706 7.940226 8.976223 6.772793 5.924890 2.457412 3.774846 5.200114 5.319230 6.856075 1.811333 0.000000 8.208616 8.439110 2.380943 7.047478 7.357540 2.114634 3.390810 4.512439 3.870692 4.751130 4.378745 5.865230 2.529593 4.002916 6.191811 6.965123 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6.445299 8.929499 7.044384 5.874833 4.692047 6.201798 5.069344 6.533680 3.454033 7.375879 6.428554 4.389491 2.434979 8.320315 3.128231 5.877930 7.800774 6.664976 8.423767 7.941775 0.000000 3.082840 1.483730 8.281772 9.099133 11.533210 7.332498 6.475564 5.093660 7.297483 4.734765 8.222259 4.390524 7.163643 5.900753 3.497686 3.108517 8.770805 2.442935 7.948497 9.576688 9.080508 10.544423 10.340278 3.530974 0.000000 6.973144 8.649735 8.846724 1.482380 3.107446 7.160785 6.448675 6.582669 5.979434 7.475305 4.712547 6.250768 8.023808 8.107485 8.016562 6.864039 7.481391 7.773567 3.503504 5.057302 2.440365 4.398367 3.099242 6.609531 9.644816 0.000000 9.562649 10.938952 8.534843 3.118415 1.483310 7.268173 7.123752 7.841339 6.578706 8.660326 5.077844 8.087087 8.150438 8.773047 9.621026 9.062785 6.930988 9.823259 4.405292 4.699918 3.107293 3.502237 2.439249 9.522638 12.042900 3.489518 0.000000 6.132529 7.496987 4.892359 5.847777 6.227147 2.674727 2.160762 3.374875 1.105171 4.567888 2.159444 3.932152 4.112823 4.821033 5.811341 5.296695 2.583034 6.112613 3.450313 2.624429 4.613235 4.029177 4.849083 7.195383 8.038182 6.839173 7.037387 0.000000 4.522110 6.299034 5.711192 5.308174 6.241303 3.358035 2.144716 2.669921 1.103506 4.108314 2.166985 2.582950 4.641636 4.856430 5.055092 3.904744 3.901216 4.987367 2.995864 3.131791 4.275785 4.378244 4.854133 5.580543 6.762977 6.091995 7.162112 1.757697 0.000000 2.583711 4.611365 6.285282 5.159400 6.892444 4.166698 2.798153 2.219697 2.702933 3.503066 3.371497 1.093709 5.042584 4.691239 3.934444 2.120194 5.192453 3.436828 3.369720 4.615110 4.599842 5.587418 5.600583 3.600037 5.097823 5.781823 7.704144 3.629109 1.985743 0.000000 6.324569 5.026204 2.674508 7.619798 9.545831 3.430680 3.936534 3.482915 5.455966 2.178021 6.258056 4.671746 2.148628 1.093184 2.734961 4.927293 4.634069 4.115400 6.205247 7.440637 7.327086 8.391939 8.345328 6.972167 6.058798 8.916936 9.557703 5.883679 5.935228 5.649279 0.000000 4.635452 2.611427 5.063344 7.832261 10.207931 4.908067 4.674822 3.493355 6.047725 2.202227 6.900925 3.936734 4.161154 2.731467 1.094751 3.450263 6.358595 2.140540 6.615576 8.271109 7.766004 9.217340 9.004806 5.126490 3.695965 8.855318 10.374948 6.728267 6.099168 5.028667 2.525769 0.000000 7.694921 8.350693 3.372779 6.916183 7.177235 2.141956 2.885410 4.205219 2.949847 4.809397 3.670445 5.314391 3.168360 4.380217 6.220753 6.577141 1.105102 6.966422 4.739041 3.928242 5.766238 5.106288 5.913941 8.731148 9.026549 8.161708 7.625146 2.280630 3.862339 5.402390 5.242655 6.873809 0.000000 7.541749 8.323817 3.559278 5.352507 5.577647 2.136105 2.770193 4.122245 2.720452 4.814342 2.660049 5.167692 3.278594 4.460131 6.233452 6.461144 1.101297 6.929854 3.452319 2.900201 4.247361 3.793392 4.377792 8.328913 9.210928 6.658842 5.885114 2.550017 3.820237 5.182780 5.362313 6.934500 1.804307 0.000000 8.222291 8.422466 2.118265 6.745404 7.225275 2.078794 3.355865 4.500684 3.934045 4.685687 4.305259 5.823142 2.427860 3.850792 6.103293 6.964253 1.101236 7.086503 4.954894 4.694552 5.823103 5.584623 6.087087 9.068637 9.323385 8.144843 7.321003 3.673482 4.969651 6.129477 4.506743 6.565759 1.793187 1.809906 0.000000 4.679864 5.996337 5.570724 2.597718 4.636149 3.674434 2.829025 2.950907 2.803352 3.938507 2.194234 2.999615 4.557456 4.597537 4.752174 3.976086 4.384144 4.790487 1.095143 3.443576 2.151674 3.913490 3.434026 4.974330 7.004401 3.684335 5.119575 3.841919 3.084879 2.843886 5.531020 5.677763 5.062028 3.923483 5.144504 0.000000 7.638123 9.356680 6.410707 5.332110 4.597360 4.400333 4.070224 5.291991 2.759079 6.532490 2.181228 5.646880 5.849644 6.726537 7.776532 7.013523 3.742360 7.990857 3.435008 1.096696 3.919098 2.172901 3.438867 8.458736 9.984502 6.120863 5.586295 2.372802 3.291189 5.066747 7.776491 8.717508 3.590619 3.006812 4.673597 4.358284 0.000000 8.978549 10.800560 7.936029 4.634832 2.612882 6.163122 5.897819 6.985541 4.749479 8.163473 3.457674 7.222070 7.479804 8.341590 9.340523 8.489850 5.471362 9.499383 3.913284 2.191124 3.429222 1.094711 2.154669 9.458278 11.588621 5.121939 3.686088 4.728954 5.250765 6.584058 9.336732 10.263073 5.649034 4.437594 6.174378 5.007707 2.523022 0.000000 2.141972 2.456828 8.615322 6.963567 9.605104 7.305129 6.262950 4.966428 6.816909 5.022456 7.199114 3.927614 7.417733 6.320053 4.088497 2.713244 8.663671 2.852237 6.488997 8.527493 7.285239 9.160182 8.626313 1.104936 3.020909 7.220412 10.066462 7.812547 6.298823 4.328940 6.700923 4.625205 9.137389 8.751010 9.311643 5.495079 9.202553 10.221789 0.000000 2.132863 3.819831 8.405000 5.423459 7.964564 6.769705 5.614183 4.573917 5.851774 5.071654 5.938803 3.413836 7.186605 6.364509 4.614515 2.744482 7.964607 3.554361 5.114661 7.170948 5.754836 7.654714 7.051773 1.106770 4.481380 5.535109 8.517540 6.905479 5.327247 3.435880 6.972118 5.406941 8.458621 7.844275 8.714548 4.223233 7.927280 8.689329 1.810618 0.000000 2.069533 3.911579 9.647356 7.107620 9.473945 7.987602 6.758535 5.629381 6.928821 6.090579 7.238336 4.298790 8.393353 7.469068 5.398081 3.329960 9.221024 4.078594 6.622958 8.425054 7.333803 9.010926 8.542612 1.100649 3.963762 7.075431 10.155180 7.885957 6.193699 4.259065 8.024406 6.114524 9.566850 9.199236 10.019788 5.805287 9.052957 10.003696 1.812792 1.807886 0.000000 3.864044 2.066995 9.169562 9.806618 12.346466 8.333666 7.504793 6.103981 8.343163 5.658317 9.204886 5.392163 8.086557 6.768224 4.327396 4.057237 9.788199 3.330122 8.839224 10.570328 9.904679 11.485978 11.203190 3.967931 1.100338 10.281160 12.811313 9.112328 7.810417 6.077742 6.815432 4.340758 10.082485 10.216807 10.305129 7.857861 11.018737 12.541010 3.263708 4.949266 4.249649 0.000000 2.382316 2.143416 8.618049 8.828245 11.154219 7.381206 6.367053 5.041481 6.974293 5.002933 7.873966 4.082916 7.432283 6.286489 3.964037 2.823252 8.764450 2.717135 7.641748 9.177973 8.756413 10.136298 9.967538 2.986736 1.104253 9.259595 11.780836 7.718050 6.302911 4.585270 6.615543 4.412539 8.956249 9.127686 9.428610 6.760436 9.566939 11.155842 2.790035 4.019011 3.229940 1.813982 0.000000 3.764037 2.129484 7.991044 9.667747 11.986816 7.189927 6.443668 5.128115 7.334929 4.659173 8.416751 4.632771 6.937005 5.692829 3.496032 3.540184 8.604923 2.764558 8.302132 9.746864 9.523996 10.814297 10.731300 4.478129 1.106290 10.319918 12.505562 7.955827 6.838946 5.397741 5.786539 3.578808 8.773674 9.161699 9.110467 7.407770 10.053204 11.836756 4.055413 5.385041 4.936676 1.806731 1.811564 0.000000 7.882283 9.673343 9.405352 2.144774 2.412293 7.695709 7.043018 7.346961 6.400984 8.314605 5.007230 7.064436 8.653136 8.879254 8.956086 7.781708 7.823350 8.746890 3.989824 5.041194 2.723875 4.122374 2.835683 7.593322 10.634180 1.104789 2.922314 7.141357 6.553148 6.507296 9.723708 9.816451 8.448148 6.904413 8.486738 4.418842 6.054205 4.641431 8.257959 6.537028 8.007767 11.301683 10.209030 11.279687 0.000000 6.220151 8.153899 9.044342 2.131159 3.751753 7.183162 6.288225 6.300189 5.737021 7.288697 4.617707 5.746674 8.106575 8.085943 7.735073 6.288049 7.616884 7.323000 3.490113 5.063524 2.752420 4.601246 3.502173 5.856080 9.027957 1.106545 4.419649 6.635495 5.651575 5.168829 8.935890 8.634499 8.205470 6.865998 8.383854 3.574910 6.075436 5.371232 6.572437 4.809392 6.215013 9.660562 8.547005 9.733144 1.808221 0.000000 7.319694 8.772131 9.306164 2.066520 3.917640 7.793472 7.129232 7.126362 6.833916 7.861953 5.631060 6.789370 8.505809 8.482274 8.273777 7.238742 8.201069 8.020594 4.326500 6.067808 3.330929 5.411891 4.061194 6.753067 9.834096 1.100416 3.957115 7.743208 6.956046 6.436865 9.198286 9.028455 8.959163 7.418576 8.785138 4.311833 7.147243 6.122687 7.244187 5.648556 7.215564 10.376476 9.513765 10.575132 1.813673 1.807321 0.000000 9.008206 10.219289 8.207874 2.426910 2.144671 7.019350 6.847521 7.403784 6.493440 8.112989 5.053997 7.630973 7.773442 8.256875 8.974942 8.496956 6.883301 9.170565 4.124833 4.986044 2.843516 3.983886 2.720903 8.856517 11.384728 2.930118 1.104787 7.092345 7.058441 7.345349 8.983708 9.681638 7.682688 5.912049 7.245888 4.633299 5.973111 4.416503 9.320499 7.829315 9.526536 12.100377 11.177748 11.891968 2.661164 3.964014 3.196336 0.000000 9.979939 11.207378 8.028009 3.766891 2.131777 6.950467 7.005075 7.860544 6.519449 8.615955 5.082155 8.290761 7.791315 8.560852 9.683911 9.345362 6.435302 10.029257 4.610204 4.602725 3.511695 3.483713 2.751242 10.054666 12.332756 4.422080 1.106320 6.851595 7.239321 7.977411 9.318648 10.395918 7.130505 5.384510 6.708842 5.372040 5.378654 3.563430 10.561634 9.095289 10.756033 13.141435 12.126207 12.711764 3.956774 5.316710 4.907458 1.808477 0.000000 10.439092 11.880350 9.609383 3.925576 2.067880 8.366843 8.204257 8.899601 7.609662 9.726358 6.090954 9.080544 9.245506 9.857273 10.649460 10.018588 8.001574 10.804730 5.418512 5.623988 4.068112 4.330275 3.330646 10.318188 12.979933 3.953458 1.100425 8.051497 8.145088 8.654924 10.628091 11.400352 8.669909 6.943856 8.375850 6.119171 6.462002 4.322641 10.876264 9.282271 10.891621 13.719034 12.691740 13.483779 3.185243 4.900159 4.282972 1.813689 1.807058 0.000000 0.2480026 0.1128075 0.0880079 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 17911 LenP2D= 54626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.51D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1242.76392470861 -1242.79662254082 -0.032697832207 -1242.61040460353 0.186217937292 -1242.98653782698 -0.376133223451 -1243.09743349666 -0.110895669685 -1243.18634154684 -0.088908050173 -1243.20126968154 -0.014928134701 -1243.20788584050 -0.006616158959 -1243.20852885989 -0.000643019396 -1243.20864591784 -0.000117057949 -1243.20865573926 -0.000009821420 -1243.20873576655 -0.000080027290 -1243.20874891995 -0.000013153402 -1243.20874362895 0.000005291004 -1243.20874995525 -0.000006326300 -1243.20875013616 -0.000000180906 -1243.20875013810 -0.000000001941 -1243.20875013874 -0.000000000646 -1243.20875013874 0.000000000002 -1243.20875013880 -0.000000000059 -1243.20875014 20 1.239287398403e+03 -7.893595324887e+03 2.915319504850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96992038e-01 -1.11084810e+00 1.17651058e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014631149 0.001051684 0.021927948 -0.008549279 -0.015508795 -0.019439094 -0.020063650 0.062867177 -0.016895287 0.003382230 -0.001522665 -0.038905083 -0.022601242 -0.032310357 0.007890309 -0.011001368 -0.018148602 0.015757127 -0.023661126 0.033865578 0.013580659 0.038328589 -0.036755217 -0.009087210 0.014378251 -0.002457778 0.008019811 0.012168316 -0.046896500 0.015297935 0.006915931 0.009090908 0.002911782 -0.021195667 0.037060795 0.000486367 0.047382929 -0.045032842 -0.014498011 -0.026371414 0.040979706 -0.001245215 -0.016953088 0.025315241 -0.000784491 0.020504341 0.006501724 -0.005945597 -0.001510174 0.010749238 -0.004150427 -0.014526491 -0.012004436 0.003618110 -0.003593530 -0.007652558 -0.004259761 -0.009962846 0.003299486 0.004399566 0.007932820 0.006345591 0.013480293 -0.005144884 0.007354507 0.006000237 -0.002073980 0.013751392 0.006092874 -0.007354296 -0.031817451 -0.009345983 0.030996256 -0.007951267 0.013103553 -0.001726959 -0.015194242 0.003685436 -0.005152681 0.004579829 -0.015069629 -0.003015057 0.006086548 -0.001899808 0.008741707 -0.005139186 0.001120995 -0.004480064 -0.002704138 0.005183836 0.000662613 0.004557786 -0.002952179 0.003823124 0.001892358 -0.004184412 -0.003168769 0.001315505 0.006703754 -0.006282359 -0.004143528 0.003055088 0.006815473 0.001633235 -0.006124540 0.009056142 0.000224394 -0.001735895 0.001069230 0.004785076 0.004637614 -0.006717812 -0.000892932 -0.000818144 0.001665388 0.000700279 -0.008383766 -0.009480371 0.001849362 -0.002254519 0.001866265 -0.004296558 0.003841666 0.002784040 -0.004264580 -0.003139975 -0.002034409 -0.000077621 0.008285979 0.002839215 0.008554620 0.001257234 -0.006444837 -0.003268933 0.005440008 0.006786088 -0.002660008 0.007780504 0.000851229 -0.000910150 -0.005648612 0.005482006 0.001636396 -0.006892185 -0.002202791 0.009812041 -0.000546569 -0.003794188 -0.004250114 0.000647707 0.062867177 0.014944635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.25750282159 -1243.25752154453 -0.000018722941 -1243.25752035972 0.000001184812 -1243.25752183709 -0.000001477368 -1243.25752186324 -0.000000026148 -1243.25752187401 -0.000000010773 -1243.25752187529 -0.000000001279 -1243.25752187531 -0.000000000026 -1243.25752187541 -0.000000000100 -1243.25752187538 0.000000000034 -1243.25752188 10 1.237300544319e+03 -7.763895970720e+03 2.851880071978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.117016 0.120124 0.121290 0.123782 0.127485 0.133521 0.135687 0.140286 0.151546 0.153493 0.156156 0.158139 0.160620 0.163086 0.164832 0.168024 0.170221 0.172786 0.174357 0.176546 0.177754 0.183879 0.191420 0.197161 0.206269 0.207836 0.213055 0.215253 0.222394 0.222804 0.227915 0.233099 0.234833 0.243761 0.246563 0.249819 0.252038 0.260175 0.260745 0.268505 0.278013 0.279636 0.285211 0.291975 0.295194 0.298184 0.303180 0.309315 0.314965 0.320550 0.324469 0.327710 0.333142 0.337383 0.344048 0.348352 0.351777 0.356842 0.360936 0.367506 0.372145 0.375855 0.380870 0.391566 0.396076 0.399375 0.403195 0.408538 0.413069 0.418423 0.426969 0.432463 0.437897 0.439669 0.448165 0.454513 0.461783 0.471493 0.478048 0.484933 0.491184 0.498154 0.504426 0.508001 0.515022 0.528136 0.535735 0.540861 0.548805 0.564319 0.574726 0.584698 0.585848 0.601869 0.615549 0.621894 0.625427 0.635595 0.653916 0.667517 0.678201 0.696811 0.699454 0.706354 0.721763 0.754557 0.773721 0.784442 0.796859 0.802179 0.812719 0.823448 0.828870 0.831301 0.841722 0.847507 0.864618 0.876386 0.884582 0.892010 0.896699 0.911183 0.914258 0.922755 0.932444 0.935923 0.945552 0.955635 0.962426 0.963899 0.973023 0.988355 0.997028 1.018867 1.021691 1.027258 1.048769 1.061494 1.065556 1.072114 1.082646 1.097057 1.102940 1.109355 1.114950 1.121566 1.127440 1.135842 1.139560 1.142315 1.160472 1.169338 1.174259 1.181183 1.189091 1.198016 1.204069 1.211734 1.226104 1.232393 1.250881 1.315170 1.362805 1.380757 1.404639 1.443854 1.480494 1.527584 1.718043 1.720110 1.731900 1.754112 1.759376 22.266480 22.350773 22.467213 22.505369 22.511717 22.526686 22.530457 22.536902 22.550635 22.572909 22.579788 22.585708 22.625796 22.637335 22.679739 22.707966 22.718495 22.739544 22.746076 22.783305 22.789869 31.512805 41.543426 41.544918 41.558627 41.561676 41.597831 29.117407 29.117495 29.117531 29.117564 29.117748 22.045414 15.956696 15.955179 15.955357 15.955561 15.955702 15.955127 15.958512 15.958548 15.958453 15.958481 15.955607 15.953801 15.954892 15.952675 15.956065 15.952577 15.954489 15.954482 15.952668 15.952776 15.952454 2.434337 2.435957 2.620586 2.619356 2.234659 2.222010 1.578699 1.547349 1.601870 1.635657 1.671101 1.668146 1.717144 1.596488 1.609498 1.627413 1.671557 1.669954 1.717065 1.657172 1.463291 1.653998 1.582637 1.584893 1.477849 1.452532 1.561506 1.529672 1.516915 1.496830 1.637781 1.385880 1.216266 1.302562 1.252631 1.419112 1.259498 1.198635 1.239543 1.263250 1.253430 1.331414 1.284664 1.368011 1.201183 1.265914 1.455760 1.360124 1.165676 1.317874 1.278557 1.388220 1.597158 1.358003 1.835320 1.743286 1.782530 1.699973 1.702952 1.801779 1.566670 1.947005 1.970025 1.611089 1.662283 2.093114 2.033263 1.940788 1.782431 2.380124 1.747089 1.631968 1.449905 1.646385 1.784736 1.599511 2.019262 1.968964 1.953305 1.921848 1.955127 1.565817 1.344159 1.480923 1.440921 1.403866 1.320343 1.593817 1.422653 1.320572 1.540306 1.251497 1.423017 1.280421 1.564526 1.298438 1.309942 1.169530 1.225426 1.395601 1.383907 1.306983 1.408968 1.360171 1.595140 1.494428 1.319043 1.134461 1.455185 1.632532 1.596823 1.492887 1.687222 1.711304 1.972193 1.538957 1.600909 1.296170 1.429037 1.347370 1.409174 1.732008 1.540339 1.429971 1.368793 1.518600 1.490582 1.815125 1.299570 1.514817 1.892061 1.922457 1.930711 1.792138 1.872842 2.057841 2.117324 1.605764 1.834117 1.854650 1.492194 1.916805 1.821322 1.690284 1.603246 2.006866 1.654505 1.894968 1.655426 1.842181 2.140188 1.956349 1.959566 1.861101 2.093068 1.994069 1.957682 2.226520 1.855575 2.006060 1.795451 1.917681 1.808117 2.618635 1.578245 2.249879 2.118229 2.188770 1.861467 1.899996 2.522390 1.970278 2.041801 1.901918 1.951874 2.114814 2.352247 2.176632 2.224354 2.721226 1.880348 2.249905 2.678175 2.740013 2.071056 3.116051 2.020422 2.524844 2.346965 2.351443 2.590698 2.356618 2.362272 2.597117 2.441027 2.386996 2.425274 2.605373 2.335804 2.464203 2.674836 2.593315 2.713593 2.551031 2.649899 2.719162 2.941747 2.925864 2.844200 2.758229 2.830849 2.864535 2.798240 2.825524 2.593659 2.780206 2.572642 2.875599 2.688566 2.800379 2.768516 2.941587 2.967127 2.975110 2.893056 2.834779 2.850822 2.739171 2.674055 2.812871 2.707007 2.832861 2.715394 2.767865 2.644957 2.639442 2.687805 2.667086 2.835917 2.764625 2.728326 2.732924 2.753144 2.696592 2.677555 2.986156 2.880575 2.976544 2.927697 3.065919 2.813127 2.774805 2.830041 2.897017 3.134361 2.898741 3.986142 5.400952 5.404370 5.247357 5.396169 5.420336 57.407609 57.404518 57.405776 57.391463 57.391534 57.394261 57.392675 57.407902 57.409519 57.396872 57.404098 57.405023 57.403615 57.405507 57.387224 57.400073 57.407846 57.400054 57.396992 57.385924 57.381284 80.071111 105.842813 105.842562 105.840215 105.840038 105.842760 1.237300544319D+03 PT9602.100S Sat May 6 18:43:56 2017 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 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.253612 -0.256486 -0.255962 -0.271015 -0.269734 -0.160784 0.289135 0.224577 -0.756051 0.540436 0.640854 -0.548640 0.063827 -0.566930 -0.596170 0.160905 -0.683310 0.214349 -0.507327 -0.500945 0.183054 -0.342743 0.174648 -0.549636 -0.548911 -0.531191 -0.532003 0.267299 0.263073 0.268207 0.274487 0.263619 0.231464 0.265214 0.294031 0.285708 0.242091 0.253603 0.242840 0.207022 0.230870 0.230379 0.238730 0.216707 0.237862 0.207048 0.235394 0.237277 0.213873 0.232869 0.00000 -14.06484 -9.98423 -9.97481 -9.97157 -9.96959 -9.96855 -9.96643 -9.94651 -9.94570 -9.94555 -9.94493 -9.93255 -9.93099 -9.93022 -9.92871 -9.92616 -9.91809 -9.91768 -9.91727 -9.91421 -9.90997 -9.89594 -0.97098 -0.97067 -0.95092 -0.95052 -0.93295 -0.87683 -0.79245 -0.79014 -0.73664 -0.72428 -0.70419 -0.69260 -0.67643 -0.65973 -0.65101 -0.63595 -0.62876 -0.62183 -0.61058 -0.57208 -0.56483 -0.56164 -0.54528 -0.52918 -0.49156 -0.48013 -0.47674 -0.46891 -0.45538 -0.44905 -0.44102 -0.42875 -0.42733 -0.41861 -0.41610 -0.41384 -0.40896 -0.40720 -0.40391 -0.39810 -0.39304 -0.39085 -0.38640 -0.38451 -0.38381 -0.37685 -0.37283 -0.36266 -0.35970 -0.34964 -0.34812 -0.33814 -0.33283 -0.32871 -0.32442 -0.31489 -0.30569 -0.30307 -0.29857 -0.29145 -0.27933 -0.26117 -0.25870 -0.24154 -0.23640 -0.22307 -0.21688 -0.21474 -0.20759 -0.19277 -0.16536 -0.09382 -0.04930 -0.04673 -0.03801 -0.01988 0.02272 0.02513 0.04628 0.04933 0.05030 0.06841 0.07149 0.08322 0.08970 0.09781 0.10031 0.10692 0.10917 0.11702 0.12012 0.12129 0.12378 0.12749 0.13352 0.13569 0.14029 0.15155 0.15349 0.15616 0.15814 0.16062 0.16309 0.16483 0.16802 0.17022 0.17279 0.17436 0.17655 0.17775 0.18388 0.19142 0.19716 0.20627 0.20784 0.21306 0.21525 0.22239 0.22280 0.22791 0.23310 0.23483 0.24376 0.24656 0.24982 0.25204 0.26017 0.26074 0.26851 0.27801 0.27964 0.28521 0.29197 0.29519 0.29818 0.30318 0.30932 0.31496 0.32055 0.32447 0.32771 0.33314 0.33738 0.34405 0.34835 0.35178 0.35684 0.36094 0.36751 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13234 0.85941 0.94043 0.91843 1.35200 0.94226 1.13021 0.47857 0.15884 0.38578 1.13233 0.85942 0.94064 0.91552 1.04637 1.25324 1.12677 0.24404 0.41398 0.36308 1.13250 0.85921 0.96890 0.86517 1.21967 1.03140 1.13020 0.42855 0.26964 0.39341 1.13234 0.85941 0.94084 0.91721 1.32421 0.97285 1.12783 0.45968 0.18639 0.38113 1.13233 0.85941 0.94074 0.91633 1.10378 1.27765 1.04356 0.31852 0.45862 0.24746 1.15932 0.83085 0.83445 0.74093 1.00756 0.99749 1.03737 0.21090 0.12737 0.25055 1.17440 0.81385 0.75931 0.36699 0.89456 0.82527 0.82626 -0.01594 0.07064 0.03164 1.17424 0.81382 0.74028 0.50118 0.88065 0.89291 0.86589 -0.05203 -0.04004 -0.01539 1.17418 0.81407 0.71577 0.73932 0.87960 0.93528 0.89198 0.12115 0.24427 0.18063 1.17437 0.81381 0.75714 0.41153 0.86902 0.90036 0.83158 -0.16359 -0.04950 -0.07058 1.17440 0.81396 0.75326 0.38976 0.89303 0.83147 0.85451 -0.17419 -0.00758 -0.09589 1.17432 0.81389 0.74523 0.58989 0.88896 0.89302 0.85198 0.18225 0.17358 0.22764 1.17452 0.81395 0.78601 0.24134 0.84998 0.85990 0.78557 0.14056 0.08045 0.14050 1.17426 0.81400 0.74035 0.60197 0.88724 0.88721 0.87547 0.22810 0.08600 0.22849 1.17431 0.81394 0.74430 0.59683 0.89162 0.88068 0.86201 0.17207 0.23265 0.23442 1.17439 0.81387 0.75909 0.37335 0.90964 0.78917 0.84549 0.03356 0.02808 0.11275 1.17421 0.81430 0.73195 0.72968 0.82862 0.90841 0.96494 0.12505 0.16884 0.21445 1.17444 0.81384 0.76467 0.37439 0.79135 0.87497 0.86385 0.04466 -0.02268 0.10610 1.17433 0.81388 0.74652 0.59030 0.93126 0.84260 0.85863 0.18129 0.18998 0.17739 1.17437 0.81406 0.74716 0.57189 0.90766 0.84731 0.86433 0.08682 0.23590 0.22138 1.17442 0.81389 0.76527 0.34821 0.94562 0.81165 0.78142 -0.05496 0.10962 0.08150 1.17438 0.81403 0.75079 0.55573 0.94371 0.82258 0.85291 0.12957 0.15604 0.13746 1.17442 0.81394 0.76462 0.35831 0.79877 0.84922 0.89195 0.01494 0.08808 0.07065 1.17438 0.81430 0.74682 0.69648 0.97060 0.78123 0.87276 0.20262 0.11310 0.15603 1.17438 0.81431 0.74705 0.69810 0.84348 0.96064 0.82167 0.13443 0.20554 0.12910 1.17437 0.81431 0.74665 0.69734 0.94960 0.71235 0.96431 0.18622 0.07605 0.20993 1.17438 0.81432 0.74678 0.69759 0.96259 0.95747 0.70576 0.19317 0.20485 0.07301 0.51141 0.24191 0.51212 0.22896 0.51280 0.24001 0.51098 0.22782 0.50988 0.22945 0.50967 0.26072 0.51006 0.23038 0.49810 0.20430 0.51032 0.22078 0.51563 0.24953 0.51105 0.23638 0.50959 0.23673 0.51254 0.26548 0.51396 0.25557 0.51389 0.25474 0.50887 0.23382 0.51249 0.26205 0.50957 0.23548 0.51273 0.26533 0.51385 0.25347 0.50965 0.23506 0.51256 0.26218 0.51392 0.25448 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 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298270 -0.295387 -0.298637 -0.301879 -0.298413 -0.196782 0.253013 0.238481 -0.696264 0.525858 0.567273 -0.540757 0.127226 -0.523096 -0.602828 0.160606 -0.660439 0.214409 -0.506178 -0.470880 0.223377 -0.337201 0.175104 -0.528326 -0.528693 -0.531142 -0.529907 0.246678 0.258925 0.247188 0.261200 0.260668 0.229607 0.259566 0.297602 0.268891 0.234841 0.252566 0.253685 0.221977 0.230471 0.231371 0.257305 0.225468 0.254953 0.221939 0.232674 0.255291 0.225264 0.231602 0.00000 -6.56027326e-01 -1.88193394e+00 1.12752544e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6675 -4.7834 2.8659 5.8202 -138.1265 -164.5220 -161.0222 -11.6585 8.3366 16.8849 16.4304 -9.9651 -6.4653 -11.6585 8.3366 16.8849 58.3617 -185.3254 3.4382 -30.0726 -24.0458 -36.3304 -30.3276 1.0594 48.6726 -25.3985 -9572.4602 -4636.6265 -1204.5233 -158.3550 365.3637 -148.7798 355.9841 -99.5494 107.3905 -2296.8361 -1871.9124 -997.6976 54.0315 42.3510 50.8500 0 -1243.2575219 4.456E-9 4.742E-5 12.2156228,-7.4087992,-4.8068236,-8.6678023,6.1980848,12.5535367 C01 [X(C21H23N1O5)] -0.6560273 -1.8819339 1.1275254 @ -0.000020469 0.000127220 0.000071214 -0.000051546 0.000085080 -0.000101300 0.000027376 -0.000065600 -0.000002915 0.000038948 0.000055016 -0.000005206 -0.000039990 -0.000068406 0.000060315 0.000040817 -0.000037145 -0.000062121 0.000023766 -0.000044305 -0.000010031 -0.000036324 0.000026304 0.000013664 0.000011535 0.000015205 -0.000047748 -0.000094658 0.000047100 0.000053116 -0.000091327 -0.000011839 0.000040254 -0.000016829 0.000004576 0.000007050 -0.000065730 0.000058740 0.000115200 0.000056831 0.000028096 -0.000099479 0.000037617 0.000020068 -0.000027155 0.000062683 -0.000040516 -0.000070378 -0.000097881 0.000025443 0.000015166 -0.000013325 -0.000083703 0.000077059 0.000050886 -0.000008582 -0.000024625 0.000116983 0.000018917 0.000026388 -0.000118988 0.000000656 0.000028087 -0.000077973 -0.000042049 -0.000065999 0.000178776 0.000020895 -0.000001814 0.000007027 -0.000059196 -0.000122014 0.000019188 0.000003534 0.000127874 -0.000057824 -0.000059896 0.000075060 0.000044325 0.000072865 -0.000103851 0.000022313 -0.000009123 0.000009564 -0.000008318 -0.000018426 0.000010332 0.000001243 0.000005737 0.000008766 0.000002413 -0.000033738 0.000022248 -0.000011641 -0.000011092 0.000006034 0.000020256 0.000012344 -0.000026234 0.000031932 -0.000002738 -0.000002252 -0.000001270 -0.000004076 0.000025806 -0.000025519 0.000008585 0.000017381 -0.000001442 -0.000015283 -0.000012123 0.000024748 -0.000007774 0.000006586 -0.000001599 0.000007449 0.000025975 0.000017406 0.000011832 0.000024417 0.000001940 0.000011780 -0.000007911 -0.000005959 -0.000000559 0.000005920 -0.000001302 0.000006779 -0.000033963 -0.000002696 -0.000005147 -0.000039383 0.000023046 0.000015264 -0.000029604 0.000018382 0.000010617 -0.000042845 -0.000002254 -0.000003435 0.000002165 -0.000019176 -0.000024012 0.000036017 -0.000021863 -0.000035552 0.000030352 0.000005464 -0.000007910 -0.000003060 346.22839999999974 AuxInfo=1/0/N:17,27,26,25,24,20,22,9,19,15,14,12,11,10,8,7,23,21,18,16,13,6,3,5,4,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1OONC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s8;s3s6;s10s13;s10;s1s12;s6;s2s15s16;s11;s11;s4s19;s20;s5s21s22;s1;s2;s4;s5;s9;s9;s12;s14;s15;s17;s17;s17;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000037731 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:17,27,26,25,24,20,22,9,19,15,14,12,11,10,8,7,23,21,18,16,13,6,3,5,4,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1OONC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s8;s3s6;s10s13;s10;s1s12;s6;s2s15s16;s11;s11;s4s19;s20;s5s21s22;s1;s2;s4;s5;s9;s9;s12;s14;s15;s17;s17;s17;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20110.inp" -scrdir="/scratch/" chk=000037731-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 000037731 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000208 0.000057 0.084059 0.024473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2431.4578145980 316 740 316 98 98 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 50 50 50 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 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:17,27,26,25,24,20,22,9,19,15,14,12,11,10,8,7,23,21,18,16,13,6,3,5,4,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1OONC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s8;s3s6;s10s13;s10;s1s12;s6;s2s15s16;s11;s11;s4s19;s20;s5s21s22;s1;s2;s4;s5;s9;s9;s12;s14;s15;s17;s17;s17;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909103 0.000000 7.835981 7.313098 0.000000 6.621134 8.006217 7.411137 0.000000 8.862040 10.562410 8.572419 2.935726 0.000000 6.152910 6.466421 2.374198 5.840557 6.959762 0.000000 4.928888 5.695336 3.650811 5.282358 6.607614 1.379418 0.000000 3.751141 4.275092 4.190084 5.524220 7.355491 2.425439 1.421152 0.000000 5.237456 6.662818 4.854547 4.988177 5.798017 2.484879 1.521492 2.576801 0.000000 4.281002 3.745809 3.688872 6.337350 8.376085 2.811664 2.479027 1.462328 3.899490 0.000000 5.857544 7.440983 5.478179 3.729301 4.263068 3.271117 2.575424 3.540308 1.535388 4.795969 0.000000 2.414594 3.750306 5.631208 5.469539 7.442204 3.762328 2.514397 1.441974 3.015883 2.496869 3.835439 0.000000 6.567240 6.205136 1.275448 6.646472 8.043973 1.477905 2.524107 2.917983 3.887524 2.493918 4.636449 4.358312 0.000000 5.684979 4.892488 2.421378 6.817952 8.649994 2.444028 2.843670 2.482411 4.363748 1.404356 5.198335 3.782155 1.431790 0.000000 3.755220 2.408642 4.904483 7.026625 9.345152 4.253914 3.787250 2.497320 5.073490 1.442930 5.937184 2.842180 3.814166 2.484117 0.000000 1.415415 2.493502 6.446837 6.220842 8.478097 4.891675 3.777081 2.466649 4.401895 2.865649 5.156756 1.386363 5.185090 4.269755 2.461068 0.000000 7.423355 7.937208 2.723015 6.150673 6.637439 1.482296 2.495002 3.796959 2.860119 4.292507 3.325379 5.008807 2.491322 3.773635 5.735122 6.242342 0.000000 2.498559 1.409733 6.135301 7.001884 9.413194 5.093396 4.285780 2.865403 5.280994 2.467011 6.099286 2.461382 4.960647 3.750672 1.385913 1.455812 6.554144 0.000000 5.504968 7.011352 5.792181 2.419123 3.764688 3.793316 3.065514 3.608098 2.570648 4.715604 1.416106 3.740033 4.898709 5.222139 5.680721 4.865268 4.134278 5.763278 0.000000 7.129565 8.842846 6.267872 4.235471 3.726026 4.214742 3.779804 4.891944 2.559832 6.129033 1.417860 5.187773 5.624184 6.394340 7.322630 6.517908 3.775057 7.500336 2.438553 0.000000 6.528686 8.088628 6.788756 1.413816 2.488554 4.995996 4.433940 4.969691 3.869997 5.979767 2.458807 5.029062 6.031153 6.409368 6.879985 6.034680 5.117083 6.926806 1.410230 2.822456 0.000000 7.959696 9.726509 7.184330 3.756624 2.425662 5.313160 4.951499 5.968557 3.862484 7.146055 2.458264 6.189200 6.623247 7.389359 8.289203 7.440552 4.815568 8.433282 2.818813 1.411338 2.446531 0.000000 7.718303 9.408327 7.414272 2.485398 1.413516 5.644277 5.224480 6.012523 4.385337 7.091784 2.850144 6.140242 6.800989 7.400485 8.108778 7.251622 5.397330 8.199360 2.455854 2.449976 1.426179 1.410721 0.000000 1.483372 3.133747 8.617357 6.445300 8.929500 7.044384 5.874833 4.692048 6.201799 5.069344 6.533680 3.454033 7.375879 6.428554 4.389491 2.434980 8.320315 3.128231 5.877930 7.800775 6.664976 8.423768 7.941776 0.000000 3.082840 1.483730 8.281772 9.099134 11.533210 7.332498 6.475565 5.093661 7.297484 4.734765 8.222259 4.390524 7.163644 5.900753 3.497687 3.108518 8.770806 2.442935 7.948497 9.576688 9.080508 10.544424 10.340279 3.530974 0.000000 6.973143 8.649734 8.846724 1.482379 3.107447 7.160785 6.448674 6.582669 5.979434 7.475305 4.712547 6.250768 8.023807 8.107484 8.016562 6.864038 7.481391 7.773567 3.503504 5.057303 2.440364 4.398367 3.099242 6.609531 9.644816 0.000000 9.562648 10.938952 8.534844 3.118415 1.483310 7.268173 7.123752 7.841339 6.578706 8.660325 5.077844 8.087087 8.150437 8.773047 9.621026 9.062784 6.930987 9.823259 4.405291 4.699918 3.107293 3.502236 2.439249 9.522638 12.042901 3.489519 0.000000 6.132529 7.496987 4.892359 5.847778 6.227147 2.674727 2.160761 3.374874 1.105170 4.567887 2.159444 3.932152 4.112823 4.821033 5.811340 5.296694 2.583034 6.112612 3.450313 2.624429 4.613235 4.029178 4.849082 7.195383 8.038182 6.839173 7.037386 0.000000 4.522110 6.299034 5.711193 5.308175 6.241302 3.358036 2.144716 2.669922 1.103507 4.108315 2.166984 2.582950 4.641637 4.856430 5.055092 3.904744 3.901216 4.987367 2.995864 3.131791 4.275785 4.378244 4.854133 5.580543 6.762977 6.091994 7.162112 1.757697 0.000000 2.583711 4.611364 6.285282 5.159401 6.892444 4.166698 2.798152 2.219697 2.702934 3.503065 3.371496 1.093708 5.042584 4.691239 3.934443 2.120194 5.192453 3.436828 3.369720 4.615111 4.599842 5.587418 5.600583 3.600038 5.097824 5.781823 7.704144 3.629109 1.985743 0.000000 6.324569 5.026203 2.674508 7.619798 9.545831 3.430679 3.936534 3.482915 5.455966 2.178021 6.258056 4.671746 2.148628 1.093184 2.734960 4.927292 4.634070 4.115399 6.205247 7.440637 7.327086 8.391940 8.345328 6.972167 6.058798 8.916936 9.557703 5.883678 5.935228 5.649278 0.000000 4.635453 2.611427 5.063344 7.832261 10.207931 4.908066 4.674822 3.493355 6.047725 2.202226 6.900925 3.936734 4.161154 2.731466 1.094752 3.450264 6.358595 2.140540 6.615576 8.271109 7.766004 9.217340 9.004806 5.126490 3.695966 8.855317 10.374948 6.728266 6.099169 5.028667 2.525768 0.000000 7.694921 8.350692 3.372779 6.916183 7.177235 2.141956 2.885410 4.205218 2.949847 4.809396 3.670446 5.314391 3.168360 4.380217 6.220752 6.577141 1.105101 6.966422 4.739041 3.928242 5.766238 5.106289 5.913941 8.731149 9.026549 8.161708 7.625146 2.280630 3.862339 5.402390 5.242655 6.873808 0.000000 7.541749 8.323817 3.559279 5.352507 5.577646 2.136105 2.770193 4.122245 2.720451 4.814342 2.660049 5.167692 3.278594 4.460131 6.233452 6.461143 1.101297 6.929854 3.452318 2.900200 4.247361 3.793391 4.377792 8.328913 9.210928 6.658841 5.885114 2.550017 3.820237 5.182780 5.362313 6.934500 1.804307 0.000000 8.222291 8.422466 2.118265 6.745405 7.225274 2.078795 3.355865 4.500684 3.934044 4.685688 4.305260 5.823143 2.427860 3.850793 6.103293 6.964253 1.101236 7.086504 4.954894 4.694552 5.823103 5.584623 6.087087 9.068638 9.323386 8.144843 7.321002 3.673481 4.969652 6.129477 4.506744 6.565759 1.793187 1.809907 0.000000 4.679863 5.996337 5.570724 2.597719 4.636149 3.674433 2.829024 2.950907 2.803352 3.938507 2.194234 2.999615 4.557455 4.597537 4.752174 3.976086 4.384144 4.790487 1.095143 3.443576 2.151675 3.913490 3.434026 4.974330 7.004401 3.684335 5.119575 3.841918 3.084879 2.843886 5.531020 5.677762 5.062028 3.923483 5.144504 0.000000 7.638122 9.356680 6.410708 5.332110 4.597360 4.400333 4.070224 5.291991 2.759079 6.532490 2.181228 5.646880 5.849644 6.726538 7.776531 7.013522 3.742360 7.990857 3.435008 1.096695 3.919098 2.172901 3.438867 8.458737 9.984503 6.120863 5.586294 2.372803 3.291188 5.066747 7.776491 8.717508 3.590620 3.006812 4.673597 4.358284 0.000000 8.978549 10.800560 7.936029 4.634832 2.612882 6.163122 5.897818 6.985540 4.749478 8.163472 3.457673 7.222070 7.479803 8.341590 9.340522 8.489849 5.471361 9.499383 3.913283 2.191123 3.429222 1.094711 2.154669 9.458279 11.588621 5.121939 3.686087 4.728954 5.250765 6.584058 9.336731 10.263073 5.649033 4.437593 6.174377 5.007706 2.523022 0.000000 2.141972 2.456828 8.615322 6.963566 9.605103 7.305128 6.262949 4.966428 6.816908 5.022455 7.199113 3.927613 7.417732 6.320053 4.088497 2.713244 8.663670 2.852236 6.488997 8.527493 7.285239 9.160182 8.626312 1.104935 3.020910 7.220412 10.066461 7.812546 6.298822 4.328939 6.700922 4.625205 9.137388 8.751009 9.311643 5.495078 9.202552 10.221788 0.000000 2.132862 3.819831 8.405000 5.423460 7.964564 6.769704 5.614183 4.573917 5.851774 5.071653 5.938802 3.413835 7.186605 6.364508 4.614515 2.744481 7.964607 3.554361 5.114661 7.170948 5.754835 7.654714 7.051773 1.106770 4.481380 5.535109 8.517540 6.905478 5.327246 3.435880 6.972117 5.406942 8.458621 7.844275 8.714548 4.223232 7.927280 8.689328 1.810618 0.000000 2.069533 3.911579 9.647356 7.107620 9.473944 7.987602 6.758534 5.629381 6.928821 6.090579 7.238335 4.298790 8.393353 7.469068 5.398081 3.329960 9.221024 4.078594 6.622958 8.425054 7.333803 9.010925 8.542611 1.100649 3.963763 7.075430 10.155180 7.885957 6.193699 4.259065 8.024406 6.114525 9.566849 9.199236 10.019788 5.805287 9.052956 10.003695 1.812793 1.807887 0.000000 3.864044 2.066995 9.169561 9.806618 12.346466 8.333666 7.504793 6.103981 8.343163 5.658316 9.204886 5.392163 8.086557 6.768224 4.327396 4.057237 9.788199 3.330122 8.839224 10.570328 9.904679 11.485978 11.203189 3.967930 1.100337 10.281159 12.811312 9.112327 7.810417 6.077742 6.815431 4.340758 10.082485 10.216806 10.305130 7.857860 11.018737 12.541009 3.263708 4.949266 4.249649 0.000000 2.382317 2.143416 8.618049 8.828246 11.154219 7.381205 6.367052 5.041481 6.974293 5.002932 7.873965 4.082916 7.432283 6.286489 3.964037 2.823252 8.764450 2.717135 7.641748 9.177973 8.756413 10.136298 9.967538 2.986737 1.104254 9.259595 11.780836 7.718049 6.302910 4.585269 6.615542 4.412540 8.956248 9.127686 9.428610 6.760435 9.566939 11.155842 2.790035 4.019011 3.229940 1.813982 0.000000 3.764038 2.129484 7.991044 9.667748 11.986816 7.189927 6.443668 5.128115 7.334930 4.659173 8.416751 4.632771 6.937005 5.692829 3.496032 3.540185 8.604924 2.764559 8.302132 9.746865 9.523996 10.814298 10.731300 4.478129 1.106290 10.319917 12.505562 7.955827 6.838946 5.397741 5.786538 3.578808 8.773674 9.161700 9.110468 7.407770 10.053205 11.836756 4.055413 5.385041 4.936677 1.806730 1.811564 0.000000 7.882282 9.673344 9.405353 2.144774 2.412293 7.695709 7.043018 7.346962 6.400985 8.314605 5.007230 7.064437 8.653136 8.879254 8.956086 7.781708 7.823350 8.746891 3.989824 5.041194 2.723874 4.122374 2.835683 7.593322 10.634181 1.104790 2.922314 7.141357 6.553148 6.507297 9.723708 9.816451 8.448149 6.904413 8.486739 4.418842 6.054205 4.641431 8.257958 6.537028 8.007767 11.301683 10.209030 11.279687 0.000000 6.220151 8.153899 9.044342 2.131159 3.751753 7.183162 6.288225 6.300189 5.737021 7.288696 4.617707 5.746675 8.106575 8.085943 7.735073 6.288048 7.616883 7.323000 3.490113 5.063524 2.752419 4.601246 3.502172 5.856080 9.027958 1.106545 4.419649 6.635494 5.651574 5.168830 8.935890 8.634499 8.205470 6.865997 8.383854 3.574910 6.075436 5.371232 6.572437 4.809391 6.215013 9.660562 8.547005 9.733144 1.808221 0.000000 7.319693 8.772131 9.306165 2.066519 3.917640 7.793472 7.129231 7.126362 6.833916 7.861953 5.631060 6.789370 8.505809 8.482274 8.273777 7.238742 8.201068 8.020594 4.326500 6.067808 3.330928 5.411890 4.061194 6.753067 9.834097 1.100416 3.957115 7.743208 6.956045 6.436865 9.198286 9.028455 8.959163 7.418575 8.785138 4.311833 7.147242 6.122687 7.244187 5.648556 7.215564 10.376475 9.513765 10.575132 1.813673 1.807320 0.000000 9.008206 10.219289 8.207875 2.426910 2.144671 7.019350 6.847522 7.403785 6.493440 8.112990 5.053997 7.630974 7.773442 8.256875 8.974942 8.496956 6.883301 9.170565 4.124833 4.986044 2.843515 3.983886 2.720903 8.856518 11.384729 2.930118 1.104787 7.092345 7.058441 7.345349 8.983709 9.681639 7.682688 5.912049 7.245888 4.633299 5.973111 4.416502 9.320499 7.829315 9.526536 12.100377 11.177748 11.891969 2.661164 3.964014 3.196336 0.000000 9.979939 11.207378 8.028009 3.766890 2.131777 6.950467 7.005075 7.860543 6.519448 8.615955 5.082155 8.290761 7.791315 8.560852 9.683911 9.345361 6.435301 10.029257 4.610204 4.602725 3.511695 3.483713 2.751242 10.054667 12.332756 4.422080 1.106320 6.851595 7.239321 7.977411 9.318648 10.395918 7.130505 5.384510 6.708842 5.372040 5.378654 3.563429 10.561633 9.095288 10.756032 13.141435 12.126207 12.711764 3.956774 5.316710 4.907458 1.808477 0.000000 10.439092 11.880350 9.609384 3.925576 2.067880 8.366844 8.204258 8.899601 7.609663 9.726359 6.090954 9.080544 9.245506 9.857273 10.649460 10.018588 8.001574 10.804730 5.418512 5.623989 4.068111 4.330274 3.330646 10.318189 12.979933 3.953458 1.100425 8.051497 8.145087 8.654925 10.628092 11.400352 8.669909 6.943856 8.375850 6.119171 6.462002 4.322641 10.876264 9.282271 10.891620 13.719034 12.691740 13.483779 3.185243 4.900159 4.282972 1.813688 1.807059 0.000000 C21H23NO5 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 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:17,27,26,25,24,20,22,9,19,15,14,12,11,10,8,7,23,21,18,16,13,6,3,5,4,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1OONC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s8;s3s6;s10s13;s10;s1s12;s6;s2s15s16;s11;s11;s4s19;s20;s5s21s22;s1;s2;s4;s5;s9;s9;s12;s14;s15;s17;s17;s17;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480026 0.1128075 0.0880079 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= 21736 NPrTT= 111321 LenC2= 17911 LenP2D= 54626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.51D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1242.84062376537 -1242.85113600211 -0.010512236744 -1242.64903198822 0.202104013889 -1242.99020966261 -0.341177674390 -1243.17994959390 -0.189739931284 -1243.23249449114 -0.052544897243 -1243.24933464754 -0.016840156396 -1243.25596602585 -0.006631378312 -1243.25707028472 -0.001104258872 -1243.25722256375 -0.000152279029 -1243.25724886760 -0.000026303846 -1243.25752772825 -0.000278860658 -1243.25753777095 -0.000010042698 -1243.25753096373 0.000006807220 -1243.25753875245 -0.000007788717 -1243.25753911178 -0.000000359332 -1243.25753912107 -0.000000009287 -1243.25753912135 -0.000000000288 -1243.25753912158 -0.000000000224 -1243.25753912153 0.000000000049 -1243.25753912160 -0.000000000068 -1243.25753912 21 1.237300412547e+03 -7.763895940537e+03 2.851880174270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 7.80D+02 1.51D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.36D+02 1.96D+00. 150 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 9.64D-01 5.93D-02. 150 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 4.71D-04 1.82D-03. 108 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 8.62D-08 1.58D-05. 11 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 7.32D-12 3.00D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.90D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 722 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.258 -41.707 300.049 -16.951 -3.889 194.244 581.188 -123.104 618.566 -70.566 -36.263 413.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9336S Sat May 6 19:23:14 2017 -18.78853 -18.78829 -18.78829 -18.78717 -18.71189 -14.06486 -9.98423 -9.97482 -9.97157 -9.96958 -9.96854 -9.96643 -9.94651 -9.94569 -9.94555 -9.94493 -9.93254 -9.93100 -9.93022 -9.92872 -9.92616 -9.91808 -9.91767 -9.91726 -9.91421 -9.90997 -9.89594 -0.97098 -0.97067 -0.95092 -0.95052 -0.93296 -0.87684 -0.79245 -0.79014 -0.73664 -0.72428 -0.70419 -0.69260 -0.67643 -0.65974 -0.65101 -0.63595 -0.62876 -0.62183 -0.61058 -0.57209 -0.56483 -0.56165 -0.54527 -0.52918 -0.49156 -0.48013 -0.47674 -0.46891 -0.45538 -0.44905 -0.44102 -0.42875 -0.42734 -0.41861 -0.41610 -0.41384 -0.40896 -0.40720 -0.40391 -0.39810 -0.39303 -0.39085 -0.38640 -0.38451 -0.38381 -0.37685 -0.37283 -0.36266 -0.35970 -0.34964 -0.34812 -0.33813 -0.33283 -0.32871 -0.32442 -0.31490 -0.30569 -0.30307 -0.29857 -0.29144 -0.27933 -0.26117 -0.25869 -0.24154 -0.23639 -0.22307 -0.21688 -0.21474 -0.20758 -0.19277 -0.16536 -0.09382 -0.04930 -0.04673 -0.03801 -0.01988 0.02271 0.02513 0.04627 0.04934 0.05030 0.06841 0.07149 0.08323 0.08970 0.09781 0.10031 0.10692 0.10917 0.11702 0.12013 0.12129 0.12378 0.12748 0.13352 0.13568 0.14029 0.15154 0.15350 0.15615 0.15814 0.16062 0.16308 0.16483 0.16802 0.17022 0.17278 0.17435 0.17654 0.17775 0.18388 0.19142 0.19716 0.20627 0.20783 0.21306 0.21526 0.22240 0.22280 0.22791 0.23310 0.23483 0.24376 0.24656 0.24982 0.25204 0.26017 0.26074 0.26851 0.27801 0.27964 0.28521 0.29197 0.29520 0.29819 0.30318 0.30932 0.31500 0.32055 0.32448 0.32772 0.33314 0.33738 0.34405 0.34836 0.35178 0.35685 0.36094 0.36749 0.37215 0.37586 0.38088 0.39157 0.39608 0.39938 0.40320 0.40854 0.41308 0.41844 0.42697 0.43248 0.43790 0.43967 0.44816 0.45452 0.46178 0.47150 0.47805 0.48493 0.49119 0.49815 0.50442 0.50800 0.51501 0.52814 0.53574 0.54086 0.54879 0.56432 0.57473 0.58471 0.58584 0.60187 0.61555 0.62190 0.62542 0.63563 0.65392 0.66751 0.67820 0.69681 0.69945 0.70636 0.72177 0.75455 0.77373 0.78444 0.79685 0.80216 0.81273 0.82346 0.82887 0.83129 0.84173 0.84750 0.86462 0.87638 0.88458 0.89200 0.89669 0.91118 0.91425 0.92276 0.93245 0.93592 0.94556 0.95562 0.96242 0.96391 0.97302 0.98836 0.99702 1.01888 1.02170 1.02725 1.04876 1.06149 1.06556 1.07211 1.08266 1.09705 1.10294 1.10936 1.11496 1.12157 1.12744 1.13584 1.13956 1.14232 1.16048 1.16934 1.17426 1.18119 1.18910 1.19802 1.20408 1.21174 1.22611 1.23238 1.25087 1.31518 1.36282 1.38076 1.40465 1.44385 1.48050 1.52758 1.71805 1.72011 1.73190 1.75413 1.75938 22.26648 22.35077 22.46721 22.50537 22.51172 22.52668 22.53046 22.53690 22.55064 22.57290 22.57979 22.58571 22.62580 22.63733 22.67974 22.70797 22.71849 22.73954 22.74607 22.78331 22.78987 31.51279 41.54343 41.54492 41.55863 41.56168 41.59783 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 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298289 -0.295366 -0.298617 -0.301913 -0.298390 -0.197123 0.253276 0.238301 -0.696369 0.525869 0.567351 -0.540661 0.127318 -0.523075 -0.602808 0.160600 -0.660421 0.214391 -0.506286 -0.470884 0.223522 -0.337183 0.175027 -0.528308 -0.528680 -0.531147 -0.529901 0.246719 0.258933 0.247167 0.261194 0.260672 0.229627 0.259587 0.297606 0.268889 0.234861 0.252561 0.253683 0.221974 0.230462 0.231363 0.257305 0.225467 0.254949 0.221932 0.232679 0.255283 0.225257 0.231595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.298289 -0.295366 -0.298617 -0.301913 -0.298390 -0.197123 0.253276 0.238301 -0.190717 0.525869 0.567351 -0.293493 0.127318 -0.261881 -0.342137 0.160600 0.126399 0.214391 -0.237397 -0.236023 0.223522 -0.084622 0.175027 0.177811 0.185455 0.178413 0.182235 0.00000 -5.65042455e-01 -1.92772875e+00 1.09915832e+00 3.35258419e+02 -4.17066624e+01 3.00049168e+02 -1.69507024e+01 -3.88889758e+00 1.94243776e+02 -0.0007 -0.0005 -0.0003 2.7030 5.6123 9.8403 13.8295 23.0598 31.3278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2643 22.6235 31.2803 54.0026 64.6366 69.6813 92.2468 106.2944 111.9540 113.0779 124.1190 146.7219 155.6336 158.4932 162.6899 164.1941 169.5438 183.8735 194.6784 208.9722 220.9483 246.1573 256.6357 265.2609 281.7825 300.5020 327.7947 345.9450 348.8312 375.8623 393.7605 402.8268 410.5746 426.2842 449.1253 468.1548 471.9803 493.9044 499.6679 539.4918 573.5392 579.9609 601.7780 632.3707 672.4511 676.7235 681.9395 701.0172 707.8732 717.6291 734.4708 746.6563 752.1263 777.1499 819.0839 830.5244 840.0826 876.3863 881.7315 900.9516 907.3652 915.6385 940.9233 945.2932 946.8938 957.3453 981.7779 991.6797 1088.0450 1094.4376 1101.4297 1113.5175 1113.8839 1114.4571 1116.1824 1119.3048 1135.5706 1147.7350 1153.1201 1155.9174 1157.0944 1160.9122 1182.6925 1186.7846 1195.1731 1203.3009 1227.0876 1245.1075 1257.0549 1262.6292 1293.2843 1311.3269 1358.1282 1365.9120 1374.8324 1401.8026 1422.5611 1424.5644 1427.8947 1439.4014 1443.3671 1457.6214 1458.0250 1459.1036 1459.7149 1461.2530 1465.9503 1476.7743 1477.5020 1478.3352 1486.2319 1487.6556 1488.2959 1501.4851 1504.7775 1520.7204 1542.3434 1571.1697 1612.1338 1630.0022 1656.8284 2970.9637 2972.9189 2974.7513 2976.3252 2991.8697 3012.5742 3057.5535 3069.2174 3069.4716 3071.0992 3075.8656 3087.3499 3115.5397 3121.7168 3123.7003 3123.8111 3124.1663 3125.8141 3151.7466 3156.2111 3161.7681 3162.1414 3171.6113 4.6299 4.9542 5.1363 5.0144 3.6292 3.8630 3.6759 3.4072 2.9443 2.8805 4.3759 2.8892 2.4881 1.7824 1.1011 1.1105 1.1391 2.1810 1.3127 2.4609 3.8098 4.5632 5.3373 5.6080 4.7906 5.7870 4.7035 4.8333 5.6800 3.7654 4.1766 4.6035 3.7867 3.6447 4.3351 4.3980 4.3560 5.3072 4.1077 5.4465 4.0977 5.4322 4.6009 5.8764 4.6269 4.9298 6.1077 5.4152 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