Gaussian 09 GINC-KIMIK2029 CBGUSER 000227651 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.20269999999988 0 1 AuxInfo=1/0/N:14,18,20,11,12,9,6,7,15,13,5,17,19,16,4,10,3,8,2,1/E:(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:44O1CC3C3CCCC3CC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s4s5;s2;s5s6;s4s8;s2;s2;s8;s5;s10;s13;s15s16;s17;s1s16;s19;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-858.inp" -scrdir="/scratch/" chk=000227651.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227651 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 16 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 1 15.9949146 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 1.0078250 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 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 (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 1 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 20 20 20 19 3 8 11 12 4 6 7 10 7 9 14 21 9 22 23 24 25 10 13 26 27 15 28 29 30 31 32 33 16 34 35 36 37 17 38 17 19 18 39 40 41 20 42 43 44 1.2135 1.5398 1.5323 1.531 1.531 1.3573 1.4864 1.4875 1.4732 1.5487 1.545 1.5311 1.1181 1.5399 1.111 1.1085 1.1101 1.1075 1.431 1.3769 1.1045 1.1067 1.3827 1.0953 1.0975 1.0947 1.097 1.0952 1.0949 1.4149 1.0885 1.0957 1.0956 1.0955 1.4149 1.0865 1.406 1.4926 1.4922 1.0962 1.1072 1.0991 1.5061 1.0964 1.0977 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 11 2 2 4 3 3 7 7 7 7 9 9 14 3 3 3 9 9 22 4 4 4 5 5 24 2 2 10 5 5 5 6 6 26 4 4 8 2 2 2 28 28 29 2 2 2 31 31 32 8 8 16 5 5 5 35 35 36 10 10 17 13 13 17 15 15 16 17 17 17 39 39 40 1 1 16 19 19 19 42 42 43 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 8 11 12 11 12 12 4 6 6 7 10 10 9 14 21 14 21 21 9 22 23 22 23 23 5 24 25 24 25 25 10 13 13 6 26 27 26 27 27 8 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 35 36 37 36 37 37 17 38 38 17 19 19 16 18 18 39 40 41 40 41 41 16 20 20 42 43 44 43 44 44 101.082 110.983 110.9512 110.7974 111.0701 111.5254 111.7484 124.2024 124.0431 124.6823 109.5786 125.7344 110.7336 110.4971 107.9255 110.7111 108.1705 108.707 110.9499 109.206 110.7718 110.1332 109.8781 105.7733 110.6095 109.2646 110.7767 110.3891 109.8605 105.8361 109.5802 130.0638 120.3558 111.6622 110.0132 109.5313 109.796 109.4946 106.1924 108.0087 131.2503 120.7409 111.3334 111.1006 111.5998 107.2965 107.6842 107.621 111.146 111.3146 111.4587 107.41 107.6562 107.6589 119.2283 120.6506 120.1186 111.9221 111.3599 111.4016 107.3304 107.3152 107.2618 119.069 120.7951 120.1344 120.5361 118.5904 120.8658 120.0616 118.7708 121.1621 113.1336 111.1412 111.4116 106.9734 107.4208 106.4064 122.9564 120.7234 116.3194 112.4332 111.132 110.7433 107.6975 107.9724 106.6156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 8 8 11 11 12 12 3 3 11 11 12 12 3 3 3 8 8 8 12 12 12 3 3 3 8 8 8 11 11 11 2 2 6 6 2 2 2 4 4 4 3 3 3 10 10 10 3 3 7 7 9 9 9 14 14 14 21 21 21 7 7 7 14 14 14 21 21 21 7 7 7 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 2 2 13 13 2 2 10 10 4 4 8 8 8 8 34 34 10 10 38 38 13 13 19 19 13 13 17 17 15 15 15 16 16 16 1 1 1 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 4 6 4 6 4 6 10 13 10 13 10 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 10 7 10 9 22 23 9 22 23 5 24 25 5 24 25 8 15 8 15 4 24 25 4 24 25 4 24 25 6 26 27 6 26 27 6 26 27 35 36 37 35 36 37 35 36 37 5 26 27 5 26 27 5 26 27 4 15 4 15 16 34 16 34 17 38 17 38 17 19 17 19 16 18 16 18 15 18 15 18 1 20 1 20 39 40 41 39 40 41 42 43 44 42 43 44 -0.1491 178.9833 117.4077 -63.4598 -118.0064 61.126 0.3775 -179.7537 -117.3147 62.5541 118.1483 -61.983 -174.0371 -54.5101 65.6065 -62.5752 56.9518 177.0684 61.7026 -178.7703 -58.6537 55.4528 175.141 -64.6441 -56.1447 63.5436 -176.2415 179.7309 -60.5808 59.6341 -179.3775 -0.1268 1.4884 -179.2609 165.6456 -72.776 43.3276 -15.3269 106.2515 -137.6449 -16.5442 105.1731 -138.6094 164.3255 -73.9572 42.2603 0.3754 -179.5221 179.6164 -0.2811 44.8699 -76.1829 167.471 167.9091 46.8563 -69.4898 -73.3531 165.5942 49.248 -60.9398 176.8861 60.5196 176.145 53.9709 -62.3956 57.134 -65.0401 178.5934 -63.4652 56.6787 176.3814 59.5871 179.731 -60.5663 178.2734 -61.5827 58.12 44.2761 166.575 -77.2045 -76.7572 45.5416 161.7621 167.1122 -70.5889 45.6316 -0.4713 179.439 179.6451 -0.4446 -179.4527 -0.0278 0.404 179.8289 179.6567 0.0992 -0.2299 -179.7874 0.3029 179.2985 -179.1251 -0.1295 0.9317 -179.9132 -179.5078 -0.3527 -0.9798 179.8857 -179.9524 0.9131 -136.9599 43.3548 42.0323 -137.653 13.9341 134.3033 -107.2126 -166.9204 -46.5513 71.9329 -141.4416 97.7507 -20.5565 38.2513 -82.5565 159.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12701 LenP2D= 40605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.37D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00282 0.00355 0.00356 0.00356 0.00528 0.00546 0.00663 0.00698 0.00991 0.01269 0.01314 0.01462 0.01595 0.01704 0.01761 0.02001 0.02115 0.02130 0.02217 0.02635 0.02914 0.03772 0.03801 0.04271 0.04482 0.04567 0.04850 0.05338 0.05454 0.05517 0.05526 0.05527 0.05597 0.05609 0.05812 0.05886 0.06004 0.06708 0.07061 0.07175 0.07277 0.07912 0.08072 0.08199 0.09267 0.09327 0.09673 0.11345 0.11854 0.14681 0.14936 0.15028 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16035 0.16041 0.16108 0.16161 0.16326 0.17572 0.18944 0.19893 0.23049 0.23761 0.24134 0.24369 0.24994 0.25009 0.25078 0.26120 0.26938 0.27232 0.27830 0.27943 0.28585 0.29148 0.29347 0.29406 0.31746 0.31853 0.32360 0.32496 0.32592 0.32758 0.32860 0.32870 0.32962 0.33187 0.33265 0.33377 0.33718 0.33741 0.33835 0.33963 0.34014 0.34057 0.34108 0.34144 0.34177 0.34188 0.34202 0.34216 0.34238 0.34263 0.34620 0.35128 0.35736 0.36018 0.37880 0.40437 0.41396 0.44024 0.47445 0.48555 0.49503 0.56456 0.87859 RFO step: Lambda=-1.50884191D-08. 1 2 0.00051733 0.00000027 0.00000021 0.00000004 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 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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.40384 2.90910 2.89955 2.94189 2.94268 2.60179 2.84812 2.85603 2.78174 2.93767 2.93216 2.91485 2.10009 2.93151 2.10133 2.09630 2.10067 2.09567 2.69697 2.63330 2.09235 2.09643 2.66526 2.08887 2.08681 2.09000 2.08686 2.08907 2.08994 2.71033 2.06892 2.09258 2.09067 2.08970 2.68193 2.07220 2.72782 2.82659 2.86737 2.08719 2.08584 2.08593 2.89927 2.08970 2.08972 2.07980 1.76661 1.94454 1.93859 1.94363 1.94993 1.91689 1.94692 2.18200 2.15425 2.16716 1.90218 2.21381 1.92262 1.94082 1.87810 1.94851 1.87663 1.89441 1.93606 1.91691 1.93239 1.91512 1.92020 1.84089 1.94601 1.91833 1.92553 1.90949 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0.00002 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00002 -0.00002 0.00013 -0.00003 0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00002 -0.00010 0.00009 0.00001 0.00000 0.00004 -0.00004 0.00015 -0.00026 0.00004 -0.00002 0.00008 0.00002 0.00031 0.00015 0.00028 0.00012 0.00030 0.00014 -0.00027 -0.00018 -0.00022 -0.00013 -0.00024 -0.00015 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00011 -0.00023 0.00004 -0.00008 0.00017 0.00013 0.00014 0.00000 -0.00004 -0.00003 -0.00007 -0.00011 -0.00009 0.00007 0.00003 0.00005 0.00004 0.00006 -0.00008 -0.00006 0.00005 0.00009 0.00008 0.00002 0.00006 0.00005 0.00003 0.00007 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00007 -0.00006 -0.00009 -0.00010 -0.00009 -0.00008 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00016 0.00015 0.00008 0.00006 -0.00022 -0.00020 -0.00011 -0.00009 0.00011 0.00008 0.00013 0.00009 -0.00002 0.00003 -0.00004 0.00001 -0.00026 0.00011 -0.00023 0.00015 0.00020 -0.00019 0.00015 -0.00024 -0.00054 -0.00093 -0.00048 -0.00088 0.00022 0.00009 0.00013 0.00062 0.00048 0.00052 -0.00081 -0.00070 -0.00060 -0.00043 -0.00033 -0.00022 2.40382 2.90912 2.89957 2.94186 2.94268 2.60179 2.84815 2.85605 2.78174 2.93768 2.93218 2.91485 2.10008 2.93151 2.10132 2.09630 2.10067 2.09567 2.69697 2.63331 2.09236 2.09644 2.66525 2.08889 2.08682 2.09002 2.08687 2.08910 2.08996 2.71034 2.06893 2.09260 2.09069 2.08971 2.68197 2.07222 2.72780 2.82673 2.86735 2.08722 2.08589 2.08590 2.89929 2.08967 2.08976 2.07980 1.76661 1.94450 1.93861 1.94362 1.94993 1.91692 1.94692 2.18200 2.15426 2.16715 1.90218 2.21382 1.92261 1.94081 1.87810 1.94850 1.87665 1.89442 1.93606 1.91689 1.93241 1.91510 1.92021 1.84089 1.94600 1.91831 1.92555 1.90947 1.91547 1.84640 1.91375 2.27621 2.09323 1.95718 1.91698 1.89567 1.91692 1.90767 1.86707 1.89529 2.29182 2.09606 1.92773 1.93839 1.93221 1.88883 1.88097 1.89405 1.93771 1.93026 1.93021 1.88865 1.89351 1.88188 2.10936 2.09155 2.08228 1.93284 1.94318 1.94341 1.87949 1.88072 1.88150 2.11156 2.09926 2.07237 2.08268 2.07438 2.12613 2.07347 2.05727 2.15245 1.92257 1.94849 1.94888 1.90524 1.90503 1.83107 2.14048 2.06647 2.07624 1.94692 1.94706 1.88627 1.87979 1.90173 1.90133 0.00472 3.14101 2.07236 -1.07454 -2.06765 1.06863 -0.00006 3.14021 -2.06833 1.07194 2.06414 -1.07876 -3.07769 -0.98188 1.12349 -1.11951 0.97630 3.08168 1.04993 -3.13743 -1.03206 0.99383 3.09065 -1.10907 -0.96457 1.13225 -3.06748 -3.13035 -1.03353 1.04993 3.12559 -0.00753 -0.01080 3.13927 2.89311 -1.27001 0.75600 -0.25440 1.86567 -2.39150 -0.25670 1.86381 -2.38984 2.87488 -1.28779 0.74175 0.00734 -3.13729 -3.12549 0.01306 0.77146 -1.35418 2.91038 2.94117 0.81554 -1.20309 -1.26948 2.88806 0.86944 -1.07517 3.07140 1.03497 3.04274 0.90612 -1.13031 0.96668 -1.16994 3.07681 -1.13305 0.95755 3.05783 1.02195 3.11256 -1.07036 3.08742 -1.10516 0.99512 0.78926 2.92592 -1.31393 -1.33186 0.80480 2.84813 2.93344 -1.21310 0.83024 -0.00423 3.14000 3.13852 -0.00044 -3.13927 0.00197 0.00089 -3.14105 -3.13883 0.00499 -0.00056 -3.13993 -0.00035 3.14094 3.14159 -0.00030 0.00108 -3.14009 3.14049 -0.00069 -0.00063 3.14053 3.14127 -0.00076 -3.13348 0.00824 0.00781 -3.13366 -0.00284 2.11690 -2.12258 3.13919 -1.02426 1.01945 -2.09293 2.08709 -0.00271 1.04855 -1.05462 3.13876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.004003 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.630066e-08 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 1 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 20 20 20 19 3 8 11 12 4 6 7 10 7 9 14 21 9 22 23 24 25 10 13 26 27 15 28 29 30 31 32 33 16 34 35 36 37 17 38 17 19 18 39 40 41 20 42 43 44 1.2721 1.5394 1.5344 1.5568 1.5572 1.3768 1.5072 1.5113 1.472 1.5546 1.5516 1.5425 1.1113 1.5513 1.112 1.1093 1.1116 1.109 1.4272 1.3935 1.1072 1.1094 1.4104 1.1054 1.1043 1.106 1.1043 1.1055 1.1059 1.4342 1.0948 1.1073 1.1063 1.1058 1.4192 1.0966 1.4435 1.4958 1.5173 1.1045 1.1038 1.1038 1.5342 1.1058 1.1058 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 11 2 2 4 3 3 7 7 7 7 9 9 14 3 3 3 9 9 22 4 4 4 5 5 24 2 2 10 5 5 5 6 6 26 4 4 8 2 2 2 28 28 29 2 2 2 31 31 32 8 8 16 5 5 5 35 35 36 10 10 17 13 13 17 15 15 16 17 17 17 39 39 40 1 1 16 19 19 19 42 42 43 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 8 11 12 11 12 12 4 6 6 7 10 10 9 14 21 14 21 21 9 22 23 22 23 23 5 24 25 24 25 25 10 13 13 6 26 27 26 27 27 8 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 35 36 37 36 37 37 17 38 38 17 19 19 16 18 18 39 40 41 40 41 41 16 20 20 42 43 44 43 44 44 101.2193 111.4137 111.0727 111.3619 111.723 109.8299 111.5504 125.0194 123.4294 124.1692 108.9868 126.8419 110.158 111.2007 107.607 111.6416 107.523 108.5415 110.928 109.8311 110.7175 109.7285 110.0193 105.475 111.4981 109.9121 110.325 109.406 109.7475 105.79 109.6496 130.4181 119.9323 112.1383 109.8353 108.6143 109.8321 109.3014 106.974 108.5921 131.3111 120.0965 110.4508 111.0615 110.7082 108.2212 107.7726 108.5204 111.0228 110.5942 110.5924 108.2119 108.4904 107.8251 120.8583 119.8346 119.3071 110.7446 111.3365 111.3495 107.6862 107.7566 107.801 120.9827 120.2762 118.741 119.3283 118.8535 121.8182 118.8019 117.8747 123.3234 110.1576 111.6392 111.6611 109.1674 109.1454 104.9119 122.6402 118.3977 118.9621 111.542 111.5731 108.0728 107.7053 108.9567 108.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 8 8 11 11 12 12 3 3 11 11 12 12 3 3 3 8 8 8 12 12 12 3 3 3 8 8 8 11 11 11 2 2 6 6 2 2 2 4 4 4 3 3 3 10 10 10 3 3 7 7 9 9 9 14 14 14 21 21 21 7 7 7 14 14 14 21 21 21 7 7 7 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 2 2 13 13 2 2 10 10 4 4 8 8 8 8 34 34 10 10 38 38 13 13 19 19 13 13 17 17 15 15 15 16 16 16 1 1 1 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 4 6 4 6 4 6 10 13 10 13 10 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 10 7 10 9 22 23 9 22 23 5 24 25 5 24 25 8 15 8 15 4 24 25 4 24 25 4 24 25 6 26 27 6 26 27 6 26 27 35 36 37 35 36 37 35 36 37 5 26 27 5 26 27 5 26 27 4 15 4 15 16 34 16 34 17 38 17 38 17 19 17 19 16 18 16 18 15 18 15 18 1 20 1 20 39 40 41 39 40 41 42 43 44 42 43 0.253 179.9578 118.7218 -61.5735 -118.4849 61.2198 0.012 179.931 -118.4941 61.4249 118.2807 -61.8003 -176.3389 -56.2584 64.3701 -64.1416 55.9389 176.5675 60.1581 -179.7614 -59.1328 56.9413 177.0796 -63.5461 -55.2664 64.8719 -175.7538 -179.3563 -59.218 60.1563 179.0895 -0.4183 -0.6208 179.8714 165.7529 -72.7736 43.3076 -14.5762 106.8973 -137.0214 -14.704 106.7949 -136.9221 164.7144 -73.7867 42.4963 0.4181 -179.7568 -179.073 0.752 44.1981 -77.5942 166.7483 168.5155 46.7232 -68.9344 -72.738 165.4697 49.8122 -61.6015 175.9786 59.3006 174.3358 51.9159 -64.7621 55.3869 -67.033 176.2889 -64.9153 54.8678 175.2041 58.5588 178.3419 -61.3218 176.9007 -63.3162 57.0201 45.2224 167.6441 -75.2822 -76.3113 46.1105 163.1841 168.0722 -69.506 47.5677 -0.2517 179.9002 179.8195 -0.0286 -179.8545 0.1242 0.0574 -179.9639 -179.8479 0.2813 -0.0396 -179.9103 -0.019 179.9609 180.0022 -0.0179 0.0769 -179.9207 179.9496 -0.0481 -0.0478 179.9498 179.9729 -0.0295 -179.5042 0.5255 0.4752 -179.4951 -0.1756 121.2843 -121.6223 179.8269 -58.7132 58.3801 -119.8697 119.6216 -0.1211 60.1019 -60.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:14,18,20,11,12,9,6,7,15,13,5,17,19,16,4,10,3,8,2,1/E:(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:44O1CC3C3CCCC3CC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s4s5;s2;s5s6;s4s8;s2;s2;s8;s5;s10;s13;s15s16;s17;s1s16;s19;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.117071 0.000000 7.011716 1.539757 0.000000 6.508437 2.400388 1.357297 0.000000 8.927739 4.370765 2.848340 2.496594 0.000000 8.484458 2.674540 1.486377 2.512047 2.552433 0.000000 7.525978 3.838812 2.520428 1.487488 1.548729 3.035992 0.000000 4.708033 1.532303 2.371879 2.349814 4.787754 3.820581 3.787997 0.000000 9.246220 3.957640 2.493489 2.834692 1.545012 1.539924 2.545553 4.795942 0.000000 5.049049 2.421864 2.313587 1.473200 3.903731 3.749822 2.634878 1.431008 4.288497 0.000000 6.445299 1.531005 2.530442 3.464779 5.259093 3.245179 4.793050 2.521481 4.488937 3.488225 0.000000 6.729235 1.530987 2.529945 3.469158 5.070148 3.224943 4.803909 2.525599 4.675027 3.498769 2.531393 0.000000 3.526609 2.638176 3.734586 3.656819 6.123893 5.154690 5.024720 1.376948 6.170164 2.436257 3.247011 3.248368 0.000000 10.042441 5.852026 4.323712 3.834571 1.531052 3.903545 2.530468 6.180588 2.530677 5.148437 6.632367 6.599820 7.484818 0.000000 4.363696 3.735934 3.665894 2.601605 4.725227 5.054068 3.257951 2.445902 5.382358 1.382698 4.696410 4.713438 2.833664 5.736111 0.000000 2.381353 3.888845 4.704175 4.241853 6.686408 6.183995 5.379985 2.408422 6.988640 2.791025 4.531883 4.542184 1.414888 7.908514 2.443657 0.000000 2.987906 4.315533 4.680895 3.840047 6.101466 6.146114 4.659995 2.801603 6.660596 2.411360 5.123904 5.145448 2.449502 7.149792 1.414851 1.405961 0.000000 2.889141 5.804517 6.078594 5.100256 7.151787 7.514348 5.653313 4.293728 7.877482 3.768257 6.577650 6.602276 3.823605 8.016772 2.502114 2.524761 1.492153 0.000000 1.213482 5.136768 6.118655 5.730353 8.177286 7.582064 6.864735 3.762879 8.453651 4.283493 5.591974 5.606307 2.500163 9.393704 3.817776 1.492557 2.521430 2.943890 0.000000 2.368217 5.472878 6.652712 6.487254 8.903859 8.044262 7.734415 4.326918 9.099185 5.129868 5.942866 5.547385 2.996317 10.227645 4.905151 2.547461 3.740460 4.237682 1.506131 0.000000 9.117650 4.475745 3.068635 2.839177 1.118145 2.754779 2.171354 4.924485 2.171352 4.137003 5.570937 4.848774 6.223813 2.166219 4.966530 6.812628 6.285154 7.343647 8.276355 8.856644 0.000000 8.951177 3.052134 2.128440 3.138027 2.945691 1.111041 3.638360 4.255524 2.187142 4.288189 3.819819 3.055856 5.528365 4.287709 5.582805 6.599870 6.627518 8.001174 7.958734 8.251358 2.714929 0.000000 8.814030 2.882858 2.146346 3.320864 3.500403 1.108514 3.948357 4.219889 2.181976 4.400213 2.910621 3.444394 5.462050 4.703494 5.738706 6.605800 6.723429 8.133413 7.930225 8.350760 3.811293 1.769971 0.000000 7.589573 4.372095 3.138873 2.129450 2.197462 3.625851 1.110103 4.223850 2.935139 3.033501 5.055606 5.549821 5.382231 2.684643 3.446110 5.625803 4.814456 5.686640 7.075350 8.100625 3.091223 4.423519 4.343743 0.000000 7.448005 4.487485 3.329963 2.146586 2.188709 3.954441 1.107471 4.163973 3.495963 2.860239 5.608957 5.302296 5.255974 2.855137 3.088057 5.380861 4.474521 5.269273 6.820577 7.701504 2.432877 4.367328 4.941996 1.769123 0.000000 10.314700 4.819446 3.434158 3.889994 2.185189 2.177931 3.504897 5.790676 1.104512 5.347182 5.284317 5.323587 7.162566 2.730063 6.446194 8.032464 7.728701 8.943486 9.490201 10.068040 2.536897 2.433752 2.587453 3.894275 4.342182 0.000000 9.237814 4.247791 2.886304 3.114313 2.180604 2.175664 2.786866 5.000934 1.106669 4.467721 4.476556 5.223640 6.333279 2.790831 5.488158 7.103147 6.746312 7.921228 8.548833 9.315584 3.091312 3.081454 2.424998 2.744936 3.837890 1.768160 0.000000 6.024678 2.182608 3.489988 4.318669 6.286206 4.284077 5.720028 2.804459 5.573225 4.028181 1.095306 2.810300 3.050336 7.680994 5.086115 4.362337 5.219909 6.633969 5.173915 5.358621 6.540745 4.743215 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6.477073 5.341803 6.135084 6.473362 5.021157 5.530126 5.172825 6.442148 0.000000 3.856739 6.266369 6.260320 5.091328 6.867914 7.622099 5.351338 4.835872 7.744825 3.980712 7.153056 7.161225 4.645582 7.554313 2.570739 3.503196 2.162708 1.104495 4.148970 5.676230 7.103460 8.152830 8.324853 5.298864 4.836326 8.795435 7.724142 7.383418 6.859750 8.154191 6.865976 7.405652 8.156011 5.626490 7.641856 7.197378 8.611566 2.262452 0.000000 2.508735 6.412648 6.772721 5.828295 7.961698 8.228197 6.425290 4.903077 8.573112 4.495502 7.008273 7.331584 4.278170 8.802962 3.265065 2.933655 2.180799 1.103777 3.042237 4.521265 8.256232 8.820772 8.749720 6.316646 6.145921 9.668212 8.453472 6.997716 6.672427 8.090323 7.234596 7.339973 8.373718 5.053493 8.803847 8.606713 9.863466 3.465792 1.799660 0.000000 2.508669 6.415297 6.776655 5.830532 7.876755 8.232709 6.422672 4.904507 8.650804 4.498004 7.321905 7.023275 4.277691 8.778035 3.267318 2.931929 2.181109 1.103826 3.037864 4.512457 7.938577 8.624744 8.895199 6.584443 5.936278 9.698493 8.752810 7.314603 7.226718 8.368360 6.686091 7.026605 8.102192 5.052238 8.991930 8.473418 9.779712 3.469597 1.799454 1.750375 0.000000 3.151953 5.138842 6.460536 6.500427 8.937786 7.802369 7.870375 4.219700 8.972558 5.246152 5.498014 5.072548 2.909941 10.344529 5.264924 2.920383 4.288405 5.089422 2.196043 1.105821 8.856510 7.983672 8.018351 8.303672 7.939246 9.908116 9.179693 4.797797 5.910265 6.404595 5.199560 4.307242 6.046787 2.303010 10.640358 10.510580 11.130057 6.284341 6.124243 5.222380 4.904580 0.000000 3.150928 5.134540 6.459389 6.504409 9.021820 7.800415 7.880887 4.218907 8.901676 5.249648 5.059918 5.496037 2.907372 10.375230 5.271475 2.922997 4.294952 5.097893 2.196442 1.105833 9.155052 8.201440 7.854574 8.097786 8.109758 9.883139 8.894723 4.279911 5.201138 6.024934 5.899722 4.803283 6.409255 2.292977 10.488088 10.630677 11.213849 6.292062 6.134577 4.921877 5.220942 1.785916 0.000000 2.481700 6.504112 7.755777 7.623730 10.133727 9.163494 8.909884 5.406914 10.219026 6.246460 6.687951 6.696989 4.013448 11.451277 5.954198 3.507954 4.714316 5.081589 2.147742 1.100582 10.171401 9.479106 9.352042 9.172136 8.938541 11.218087 10.287628 5.959052 6.866897 7.665842 6.866811 5.980283 7.681836 3.591533 11.634040 11.562687 12.324005 6.874907 6.185315 4.862594 4.852910 1.795785 1.795573 0.000000 0.6477338 0.1955979 0.1568520 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= 240 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12649 LenP2D= 40367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.35D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.082435525965 -812.250565141312 -0.168129615347 -812.444180659575 -0.193615518263 -810.724562875179 1.719617784396 -812.310849339825 -1.586286464646 -812.531481339874 -0.220632000049 -812.541052951735 -0.009571611861 -812.542126294463 -0.001073342728 -812.542282844700 -0.000156550237 -812.542289500267 -0.000006655567 -812.542410733112 -0.000121232845 -812.542410530340 0.000000202772 -812.542411198041 -0.000000667701 -812.542411308673 -0.000000110632 -812.542411346480 -0.000000037807 -812.542411348079 -0.000000001599 -812.542411348232 -0.000000000154 -812.542411348239 -0.000000000006 -812.542411348216 0.000000000023 -812.542411348 19 8.091931923485e+02 -4.983690098143e+03 1.814193231381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43763801e+00 -6.53962837e-01 -6.78488565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 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 1 0.048778519 0.039844159 0.046130260 -0.000757572 0.013163346 0.000376846 0.006802120 -0.012668037 -0.000872075 0.014016745 0.008310681 0.001292131 -0.002226777 0.002814697 -0.000226222 -0.006158808 -0.007179679 -0.000209391 -0.005465186 0.004848855 -0.000967848 -0.015952676 0.001978954 0.000844189 -0.001920557 -0.001115204 -0.001156219 -0.014005750 -0.020165417 -0.001069460 0.000732039 -0.002694620 0.007218599 0.000260241 -0.002543274 -0.006861692 0.003649170 -0.004703838 -0.003110165 -0.002079327 0.001167532 -0.003917450 0.009210830 0.005981802 0.000269734 0.004892877 -0.006746557 0.000486699 -0.008909956 0.012516778 0.004160709 0.014968800 0.011140748 0.008260350 -0.039559997 -0.031998344 -0.037160584 0.009400811 -0.008270609 -0.011839778 0.000345948 -0.000198393 0.004364966 -0.001598761 -0.000878085 -0.000231461 -0.000338667 -0.001122105 -0.000406738 -0.001958593 0.001192773 0.000563106 -0.000184420 0.000945497 -0.000511989 -0.001881407 0.000116264 -0.001067662 0.001282553 0.001542397 0.001429352 0.005676563 -0.003746342 -0.001007137 -0.000191155 0.003111146 0.003796507 -0.005509467 -0.005231425 -0.001036726 -0.000241704 0.003682746 -0.003744801 0.005780701 -0.004032140 0.000330784 -0.005520137 -0.005043798 0.000494411 0.002669669 -0.004540610 -0.000669536 0.001043132 -0.000264024 0.007440827 0.001666153 0.006482523 -0.002931001 -0.006410447 -0.002182684 -0.002304241 -0.001074202 0.006393689 0.000327520 -0.005847686 0.002398888 -0.000701985 -0.002291874 0.000562498 -0.003026419 0.002905891 0.001709932 -0.004791545 -0.004467979 -0.000583424 -0.003040342 -0.001731697 -0.005932497 0.002343475 0.002202038 0.001935199 0.002732001 0.048778519 0.010221766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.557534821843 -812.557564996373 -0.000030174530 -812.557564903724 0.000000092649 -812.557565105384 -0.000000201660 -812.557565191693 -0.000000086309 -812.557565193694 -0.000000002001 -812.557565193784 -0.000000000090 -812.557565193783 0.000000000001 -812.557565193772 0.000000000011 -812.557565194 9 8.082317955207e+02 -4.949555025043e+03 1.797677981812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735398 -9.976147 -9.926345 -9.919299 -9.911530 -9.910109 -9.907214 -9.906475 -9.906324 -9.905369 -9.904319 -9.904047 -9.900029 -9.899599 -9.896793 -9.893367 -9.893334 -9.889206 -9.885375 -9.874448 -0.929267 -0.809743 -0.765477 -0.742115 -0.709175 -0.692203 -0.682736 -0.667064 -0.645121 -0.623322 -0.622935 -0.606916 -0.579603 -0.553078 -0.534732 -0.516033 -0.509853 -0.470407 -0.460792 -0.437104 -0.422047 -0.407718 -0.404192 -0.396026 -0.391840 -0.388801 -0.385685 -0.383375 -0.375723 -0.368161 -0.363030 -0.355841 -0.353561 -0.348715 -0.346428 -0.340268 -0.330076 -0.323683 -0.319832 -0.316066 -0.312866 -0.311340 -0.304609 -0.300475 -0.295809 -0.283335 -0.280376 -0.269966 -0.268681 -0.247079 -0.214860 -0.187463 -0.183493 -0.084306 -0.032876 -0.026590 0.031861 0.065328 0.077059 0.086671 0.095928 0.100736 0.108034 0.110828 0.114612 0.115057 0.119535 0.127499 0.129695 0.133839 0.136070 0.139832 0.145958 0.149452 0.154329 0.156364 0.160926 0.164640 0.169571 0.172584 0.176239 0.179139 0.182018 0.183686 0.187113 0.190944 0.195908 0.204814 0.206046 0.212176 0.222772 0.231151 0.238855 0.241339 0.242347 0.243080 0.252132 0.257215 0.260587 0.268661 0.269538 0.274988 0.283874 0.290232 0.293927 0.298776 0.305078 0.309264 0.316360 0.322573 0.330526 0.332513 0.337461 0.346768 0.353790 0.361601 0.366673 0.369925 0.372151 0.378714 0.388035 0.391597 0.397929 0.409322 0.415722 0.422336 0.430254 0.434051 0.440687 0.445607 0.450925 0.452979 0.454891 0.467488 0.474791 0.495117 0.503702 0.507475 0.519639 0.534213 0.535214 0.542335 0.557353 0.564118 0.575205 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 1.13253 0.85916 0.97389 0.87299 1.22431 1.18218 0.95954 0.35189 0.31115 0.36952 1.17434 0.81373 0.71712 0.60793 0.85580 0.87438 0.85699 0.15538 -0.00575 0.00932 1.17443 0.81366 0.74736 0.48243 0.89114 0.91300 0.75085 -0.06944 -0.14865 0.20582 1.17436 0.81372 0.74702 0.44059 0.89537 0.91797 0.78227 -0.07168 -0.00916 0.22338 1.17434 0.81416 0.72245 0.54903 0.84979 0.85709 0.89963 0.01309 0.00427 0.13762 1.17423 0.81415 0.71901 0.66964 0.86929 0.90244 0.91355 0.10908 0.20020 0.19714 1.17425 0.81412 0.72030 0.66150 0.86857 0.89493 0.91688 0.08270 0.18037 0.20932 1.17435 0.81362 0.74906 0.43789 0.92616 0.89843 0.77543 -0.10262 -0.25021 0.20421 1.17431 0.81420 0.72221 0.64074 0.89370 0.85791 0.90003 0.18975 0.06475 0.18853 1.17438 0.81363 0.75493 0.49076 0.91866 0.93052 0.75246 -0.01768 -0.20573 0.20968 1.17427 0.81425 0.72469 0.70930 0.92136 0.88877 0.88720 0.22887 0.19881 0.18254 1.17427 0.81425 0.72446 0.71147 0.92255 0.90533 0.86967 0.23222 0.22476 0.15759 1.17433 0.81378 0.74435 0.62063 0.93536 0.93238 0.75919 0.14141 0.25281 0.25970 1.17426 0.81429 0.72392 0.71089 0.89499 0.89731 0.91162 0.19806 0.19835 0.22895 1.17433 0.81389 0.74493 0.58383 0.91465 0.93211 0.78240 0.20853 0.24377 0.26851 1.17434 0.81386 0.74445 0.50005 0.89260 0.90684 0.80534 -0.05983 -0.22994 0.23188 1.17446 0.81382 0.75806 0.43165 0.91865 0.90644 0.72636 -0.07145 -0.21243 0.18045 1.17419 0.81427 0.72502 0.72406 0.93205 0.86820 0.93289 0.19534 0.18511 0.25199 1.17466 0.81375 0.78884 0.36834 0.89986 0.87927 0.66948 0.09202 0.06460 0.18497 1.17421 0.81422 0.72666 0.71701 0.93212 0.88407 0.91575 0.26013 0.17425 0.20231 0.51603 0.26888 0.50969 0.27097 0.51203 0.26467 0.50934 0.27585 0.51210 0.26565 0.51458 0.28001 0.51267 0.28004 0.51154 0.26710 0.50985 0.25340 0.51152 0.27484 0.50994 0.25412 0.51159 0.26724 0.51175 0.26715 0.51871 0.22759 0.51016 0.27972 0.51093 0.27296 0.51150 0.26883 0.51663 0.23529 0.51467 0.27699 0.50476 0.24662 0.50481 0.24711 0.50637 0.25748 0.50640 0.25780 0.50654 0.23212 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 O 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 H -0.237168 -0.059234 0.239395 0.086162 -0.021464 -0.568739 -0.522945 0.373692 -0.446125 0.178405 -0.730056 -0.736566 -0.633949 -0.752645 -0.666946 0.220395 0.374010 -0.803126 0.064207 -0.800725 0.215091 0.219336 0.223298 0.214815 0.222244 0.205408 0.207292 0.221354 0.236749 0.213632 0.235933 0.221168 0.221099 0.253692 0.210122 0.216109 0.219676 0.248087 0.208338 0.248614 0.248083 0.236145 0.235795 0.261341 0.00000 -1.83363425e+00 -9.69402075e-01 -5.29260183e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6606 -2.4640 -0.1345 5.2736 -133.8556 -114.2236 -121.6129 -10.7539 0.3330 1.4601 -10.6249 9.0071 1.6178 -10.7539 0.3330 1.4601 -119.4445 -31.8175 41.2745 -0.1492 -76.0782 11.1272 5.0957 -13.1561 12.9568 3.5557 -7494.9586 -2142.5294 -390.2217 -345.0898 170.5828 -42.1496 -73.8659 131.1536 -70.1290 -1538.3503 -1198.6154 -434.2130 -5.7722 49.6777 -17.7267 0 -812.5575652 4.296E-9 1.03E-5 -7.899364,6.6965937,1.2027702,-7.9952636,0.2475785,1.0855763 C01 [X(C19H24O1)] -1.8336343 -0.9694021 -0.052926 @ -0.000010804 -0.000012902 0.000005574 0.000000618 -0.000005907 -0.000009576 0.000004505 0.000001101 0.000015683 0.000009504 -0.000000397 -0.000008185 -0.000001123 0.000001688 -0.000005440 -0.000009536 -0.000009276 0.000006550 -0.000007091 0.000009929 -0.000002874 -0.000004158 0.000012080 0.000009219 -0.000001994 -0.000003557 0.000004347 -0.000001147 -0.000003705 0.000002182 -0.000000049 0.000015065 0.000001385 0.000001963 0.000003867 0.000003774 0.000004166 -0.000009036 -0.000002499 -0.000000927 -0.000001973 -0.000003214 -0.000016150 -0.000009834 0.000004071 -0.000052774 0.000008547 0.000021166 0.000025265 0.000003081 -0.000030991 0.000005697 -0.000001540 -0.000026671 0.000054851 0.000016290 -0.000028593 0.000016987 -0.000007209 -0.000016884 -0.000001114 -0.000002299 0.000002861 0.000000277 0.000000011 0.000004431 0.000000059 -0.000000414 0.000005060 -0.000000999 -0.000001682 -0.000000129 -0.000000476 -0.000001116 -0.000002099 -0.000000993 -0.000001965 0.000001198 0.000003021 0.000001265 0.000004362 0.000006750 -0.000002719 0.000001703 0.000001554 0.000005275 0.000005680 -0.000003737 -0.000004176 0.000002816 -0.000000984 -0.000000255 0.000000760 0.000005066 -0.000008185 0.000001791 -0.000003741 -0.000008497 0.000004207 0.000004422 0.000000035 0.000000718 0.000001828 -0.000001030 0.000006996 0.000001808 0.000002112 -0.000004082 -0.000003910 -0.000004854 -0.000001726 0.000001987 0.000008351 -0.000001740 -0.000010776 0.000004969 0.000003483 0.000002116 0.000007031 0.000006173 -0.000007641 -0.000004580 0.000000265 -0.000006079 -0.000000409 0.000007101 -0.000007697 0.000004078 0.000010702 0.000001456 0.000002744 0.000000444 244.20269999999988 AuxInfo=1/0/N:14,18,20,11,12,9,6,7,15,13,5,17,19,16,4,10,3,8,2,1/E:(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:44O1CC3C3CCCC3CC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s4s5;s2;s5s6;s4s8;s2;s2;s8;s5;s10;s13;s15s16;s17;s1s16;s19;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227651 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:14,18,20,11,12,9,6,7,15,13,5,17,19,16,4,10,3,8,2,1/E:(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:44O1CC3C3CCCC3CC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s4s5;s2;s5s6;s4s8;s2;s2;s8;s5;s10;s13;s15s16;s17;s1s16;s19;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1745.inp" -scrdir="/scratch/" chk=000227651-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 000227651 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 16 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 1 15.9949146 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 1.0078250 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 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 (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| 0.000187 0.000047 0.015024 0.003787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.0876982959 248 576 248 73 73 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 44 44 44 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 0 244.20269999999988 AuxInfo=1/0/N:14,18,20,11,12,9,6,7,15,13,5,17,19,16,4,10,3,8,2,1/E:(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:44O1CC3C3CCCC3CC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s4s5;s2;s5s6;s4s8;s2;s2;s8;s5;s10;s13;s15s16;s17;s1s16;s19;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.328711 0.000000 7.189059 1.539428 0.000000 6.626956 2.412985 1.376806 0.000000 9.039718 4.410463 2.889535 2.534326 0.000000 8.692846 2.702637 1.507161 2.540370 2.574533 0.000000 7.633692 3.870965 2.552861 1.511344 1.554550 3.055984 0.000000 4.883629 1.534378 2.375564 2.354427 4.827442 3.848311 3.819939 0.000000 9.437278 3.987624 2.519586 2.854510 1.551634 1.551291 2.546892 4.819111 0.000000 5.154939 2.421545 2.319751 1.472031 3.943430 3.773072 2.668144 1.427175 4.305580 0.000000 6.834095 1.556781 2.558000 3.514922 5.329440 3.279910 4.868617 2.553054 4.538772 3.525794 0.000000 6.850997 1.557201 2.553147 3.508903 5.123822 3.270243 4.851037 2.558882 4.726132 3.528891 2.548171 0.000000 3.698155 2.658694 3.755370 3.673168 6.177512 5.201084 5.067508 1.393481 6.209508 2.441984 3.284157 3.294420 0.000000 10.165854 5.910698 4.383736 3.888149 1.542472 3.941843 2.555415 6.237700 2.559712 5.206221 6.730422 6.665205 7.554043 0.000000 4.360927 3.758759 3.701914 2.626257 4.789409 5.106200 3.312754 2.458618 5.425594 1.410397 4.755738 4.761540 2.829772 5.815714 0.000000 2.430629 3.939054 4.762160 4.293936 6.775903 6.263990 5.459063 2.459484 7.060832 2.841259 4.599958 4.611357 1.434244 8.012486 2.464113 0.000000 2.947036 4.373337 4.741105 3.883654 6.176010 6.223468 4.722900 2.856706 6.722500 2.462563 5.215388 5.225091 2.483726 7.234369 1.419215 1.443499 0.000000 2.767861 5.883398 6.146216 5.141530 7.209048 7.593754 5.698693 4.372917 7.929324 3.828060 6.696510 6.707303 3.901244 8.074371 2.515981 2.606257 1.517350 0.000000 1.272059 5.180934 6.172545 5.784033 8.269081 7.658234 6.949188 3.810906 8.525854 4.336495 5.649083 5.662279 2.522875 9.502711 3.850409 1.495770 2.568605 3.065688 0.000000 2.414194 5.403871 6.662078 6.573801 9.083581 8.063903 7.897649 4.323625 9.133472 5.229635 5.628185 5.636207 2.932106 10.426071 5.072570 2.610299 3.949398 4.598565 1.534227 0.000000 9.147208 4.488712 3.081891 2.862053 1.111319 2.750065 2.167211 4.947851 2.163555 4.167099 5.606852 4.874027 6.264248 2.168972 5.028344 6.894010 6.356437 7.404806 8.358481 9.125365 0.000000 9.113123 3.092451 2.155256 3.177740 2.959096 1.111974 3.656720 4.302221 2.192619 4.328872 3.853543 3.112229 5.596751 4.305428 5.652431 6.701187 6.724329 8.101633 8.055221 8.385281 2.706854 0.000000 9.098806 2.916732 2.164492 3.347649 3.523135 1.109313 3.972504 4.248651 2.194381 4.421127 2.942529 3.494886 5.510110 4.746369 5.787534 6.684029 6.801772 8.217683 8.004404 8.256809 3.806568 1.767856 0.000000 7.784458 4.429204 3.189160 2.159687 2.191046 3.656794 1.111627 4.275941 2.934197 3.078934 5.165162 5.620239 5.443518 2.694254 3.504634 5.718072 4.883852 5.730076 7.177371 8.190000 3.078854 4.448126 4.383454 0.000000 7.458562 4.507657 3.352250 2.162947 2.193500 3.969036 1.108982 4.190234 3.498842 2.895957 5.676372 5.332039 5.292379 2.874708 3.149873 5.457297 4.534985 5.311380 6.904779 7.978678 2.432414 4.379543 4.961133 1.771006 0.000000 10.503549 4.856463 3.465359 3.918268 2.190757 2.190413 3.509051 5.822336 1.107224 5.372908 5.329030 5.384231 7.211615 2.743946 6.498359 8.113968 7.799382 9.002850 9.570881 10.125495 2.542215 2.443231 2.594583 3.886544 4.349791 0.000000 9.462890 4.260134 2.891821 3.097891 2.176512 2.185161 2.762085 4.992743 1.109383 4.446208 4.519829 5.264800 6.338539 2.828291 5.487611 7.135356 6.765283 7.927133 8.583556 9.217584 3.077538 3.090213 2.447365 2.717613 3.818650 1.781535 0.000000 6.461446 2.201812 3.516326 4.372792 6.359744 4.318783 5.803505 2.843101 5.628120 4.074529 1.105383 2.795658 3.094538 7.785118 5.153413 4.434787 5.323481 6.776188 5.233840 4.945707 6.573863 4.770559 3.970282 6.105459 6.523117 6.406730 5.622336 0.000000 6.792792 2.208765 2.793538 3.465541 5.278056 3.539458 4.683818 2.786980 4.498959 3.468410 1.104292 3.519466 3.511002 6.548081 4.569400 4.621552 5.072197 6.470439 5.699716 5.837822 5.759895 4.352674 3.186007 4.741304 5.551376 5.362506 4.222023 1.790169 0.000000 7.919829 2.205544 2.853276 4.052119 5.408949 3.039279 5.260138 3.513887 4.360758 4.377067 1.105980 2.791455 4.328712 6.772963 5.690054 5.675056 6.257928 7.747207 6.719524 6.616942 5.657544 3.513741 2.389117 5.589086 6.154309 4.961096 4.379611 1.786448 1.794029 0.000000 6.807925 2.208664 2.791945 3.457725 4.924915 3.535432 4.657344 2.788695 4.830470 3.469764 3.519079 1.104317 3.515445 6.441908 4.573386 4.628503 5.079243 6.479353 5.707996 5.836202 4.479062 3.186791 4.043807 5.564748 4.932859 5.469463 5.519583 3.809819 4.381914 3.813481 0.000000 6.493548 2.204094 3.514453 4.374093 6.188578 4.308342 5.794437 2.858308 5.781258 4.087366 2.790315 1.105490 3.117756 7.730731 5.171226 4.460445 5.347004 6.801512 5.261689 4.966132 5.954607 4.181480 4.394845 6.506162 6.229409 6.450384 6.244264 2.581821 3.810567 3.130232 1.790171 0.000000 7.937328 2.204413 2.838791 4.036228 5.188596 3.016329 5.230512 3.516754 4.544316 4.373055 2.798145 1.105947 4.339387 6.691799 5.688878 5.685526 6.263319 7.753382 6.734518 6.631426 4.905857 2.652982 3.043106 6.005506 5.820505 5.007195 5.142519 3.152120 3.814421 2.585348 1.793683 1.787104 0.000000 3.985522 2.941110 4.309831 4.511792 6.955263 5.635279 5.973648 2.158338 6.812969 3.435831 3.244028 3.254877 1.094827 8.389469 3.924595 2.189280 3.473550 4.789632 2.715323 2.500046 6.997465 5.950602 5.786069 6.376479 6.270449 7.754149 6.957026 2.705153 3.651468 4.216970 3.655036 2.728557 4.232564 0.000000 10.311197 6.189445 4.688894 4.164885 2.194407 4.279033 2.852148 6.479446 2.806973 5.430959 6.806676 7.138994 7.773342 1.107344 5.985506 8.196058 7.390401 8.186910 9.675002 10.619409 3.097879 4.859882 4.911766 2.545639 3.331906 3.051529 2.624342 7.875320 6.453127 6.859484 7.052464 8.170815 7.179143 8.618025 0.000000 10.094893 6.445033 4.975138 4.238305 2.201136 4.766651 2.780206 6.555622 3.528438 5.384153 7.408608 7.166150 7.793401 1.106338 5.757885 8.080442 7.156751 7.828026 9.543295 10.578372 2.545496 5.058063 5.666026 2.931963 2.659671 3.783416 3.824741 8.417664 7.231011 7.565964 6.806080 8.206587 7.309745 8.702466 1.787336 0.000000 11.137922 6.517334 4.985072 4.721342 2.200909 4.243768 3.524566 7.026208 2.837599 6.106383 7.298065 7.112159 8.377383 1.105820 6.813226 8.933040 8.225784 9.111409 10.426275 11.279592 2.504463 4.419509 4.970298 3.753833 3.848592 2.568833 3.240149 8.370234 7.197954 7.189956 6.881820 8.207430 6.982707 9.149165 1.787721 1.787412 0.000000 5.040202 4.600179 4.224345 2.939299 4.618698 5.475883 3.093931 3.454952 5.494672 2.179714 5.612082 5.617137 3.926333 5.395111 1.096562 3.454957 2.171008 2.682942 4.734668 6.056655 4.916448 6.040284 6.244840 3.139091 2.685638 6.536474 5.522747 6.118301 5.337181 6.477073 5.341803 6.135084 6.473362 5.021157 5.530126 5.172825 6.442148 0.000000 3.856739 6.266369 6.260320 5.091328 6.867914 7.622099 5.351338 4.835872 7.744825 3.980712 7.153056 7.161225 4.645582 7.554313 2.570739 3.503195 2.162708 1.104494 4.148970 5.676230 7.103460 8.152830 8.324853 5.298865 4.836326 8.795436 7.724143 7.383418 6.859750 8.154191 6.865976 7.405652 8.156012 5.626490 7.641857 7.197378 8.611567 2.262452 0.000000 2.508734 6.412648 6.772720 5.828295 7.961698 8.228197 6.425290 4.903077 8.573112 4.495502 7.008273 7.331584 4.278170 8.802963 3.265065 2.933655 2.180799 1.103777 3.042237 4.521265 8.256232 8.820771 8.749720 6.316646 6.145921 9.668212 8.453473 6.997716 6.672426 8.090323 7.234596 7.339973 8.373718 5.053493 8.803848 8.606714 9.863467 3.465793 1.799660 0.000000 2.508668 6.415297 6.776654 5.830531 7.876755 8.232709 6.422672 4.904506 8.650804 4.498004 7.321904 7.023275 4.277690 8.778034 3.267317 2.931928 2.181109 1.103826 3.037864 4.512456 7.938576 8.624743 8.895198 6.584443 5.936278 9.698493 8.752811 7.314603 7.226718 8.368359 6.686091 7.026604 8.102191 5.052237 8.991930 8.473418 9.779713 3.469597 1.799454 1.750375 0.000000 3.151953 5.138842 6.460535 6.500427 8.937786 7.802369 7.870374 4.219700 8.972558 5.246152 5.498014 5.072548 2.909941 10.344529 5.264924 2.920384 4.288405 5.089422 2.196043 1.105821 8.856510 7.983671 8.018350 8.303672 7.939246 9.908116 9.179693 4.797798 5.910265 6.404595 5.199560 4.307242 6.046786 2.303010 10.640358 10.510579 11.130057 6.284341 6.124242 5.222380 4.904579 0.000000 3.150929 5.134540 6.459388 6.504409 9.021820 7.800414 7.880887 4.218907 8.901677 5.249649 5.059918 5.496036 2.907372 10.375230 5.271475 2.922998 4.294952 5.097893 2.196442 1.105833 9.155052 8.201440 7.854573 8.097786 8.109759 9.883139 8.894723 4.279911 5.201138 6.024933 5.899723 4.803283 6.409255 2.292977 10.488088 10.630677 11.213849 6.292063 6.134577 4.921877 5.220942 1.785916 0.000000 2.481700 6.504112 7.755777 7.623729 10.133727 9.163494 8.909884 5.406914 10.219026 6.246461 6.687951 6.696989 4.013448 11.451277 5.954198 3.507954 4.714316 5.081589 2.147742 1.100582 10.171401 9.479106 9.352041 9.172136 8.938541 11.218087 10.287628 5.959052 6.866897 7.665842 6.866811 5.980283 7.681836 3.591533 11.634040 11.562687 12.324005 6.874908 6.185315 4.862593 4.852909 1.795786 1.795573 0.000000 C19H24O 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 0 244.20269999999988 AuxInfo=1/0/N:14,18,20,11,12,9,6,7,15,13,5,17,19,16,4,10,3,8,2,1/E:(4,5)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:44O1CC3C3CCCC3CC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s4s5;s2;s5s6;s4s8;s2;s2;s8;s5;s10;s13;s15s16;s17;s1s16;s19;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6477338 0.1955979 0.1568520 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= 14196 NPrTT= 71368 LenC2= 12649 LenP2D= 40367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.35D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.118971495351 -812.274889241643 -0.155917746291 -812.413703132209 -0.138813890566 -809.534199066367 2.879504065842 -812.218153134593 -2.683954068227 -812.527902343473 -0.309749208879 -812.549556683575 -0.021654340102 -812.556832674271 -0.007275990696 -812.557446404717 -0.000613730446 -812.557468121719 -0.000021717002 -812.557479242900 -0.000011121181 -812.557524451632 -0.000045208732 -812.557524726665 -0.000000275033 -812.557524648178 0.000000078487 -812.557524880536 -0.000000232358 -812.557524895053 -0.000000014517 -812.557524895557 -0.000000000504 -812.557524895689 -0.000000000132 -812.557524895678 0.000000000011 -812.557524895689 -0.000000000011 -812.557524896 20 8.082320215382e+02 -4.949555618734e+03 1.797678374004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410959. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 8.13D+02 2.38D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.73D+02 2.70D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 6.38D-01 6.83D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.23D-04 1.05D-03. 67 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.92D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.50D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.09D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.017 -15.530 223.551 0.266 1.144 128.229 566.894 -71.640 432.496 -1.245 5.058 219.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4410.800S Sun Jan 7 15:25:11 2018 -18.73540 -9.97614 -9.92634 -9.91929 -9.91152 -9.91010 -9.90720 -9.90648 -9.90632 -9.90538 -9.90432 -9.90404 -9.90002 -9.89959 -9.89679 -9.89336 -9.89332 -9.88921 -9.88538 -9.87445 -0.92926 -0.80974 -0.76547 -0.74211 -0.70917 -0.69220 -0.68274 -0.66706 -0.64512 -0.62332 -0.62293 -0.60691 -0.57960 -0.55307 -0.53473 -0.51603 -0.50985 -0.47040 -0.46079 -0.43710 -0.42204 -0.40771 -0.40419 -0.39602 -0.39184 -0.38880 -0.38568 -0.38337 -0.37572 -0.36816 -0.36303 -0.35584 -0.35356 -0.34871 -0.34643 -0.34027 -0.33008 -0.32368 -0.31983 -0.31606 -0.31286 -0.31134 -0.30460 -0.30047 -0.29580 -0.28333 -0.28038 -0.26996 -0.26868 -0.24708 -0.21486 -0.18746 -0.18349 -0.08430 -0.03286 -0.02658 0.03187 0.06533 0.07706 0.08667 0.09593 0.10074 0.10804 0.11084 0.11462 0.11506 0.11954 0.12750 0.12970 0.13384 0.13607 0.13984 0.14597 0.14945 0.15433 0.15637 0.16093 0.16465 0.16957 0.17258 0.17624 0.17915 0.18202 0.18369 0.18712 0.19095 0.19592 0.20482 0.20606 0.21218 0.22278 0.23117 0.23886 0.24135 0.24237 0.24310 0.25214 0.25723 0.26059 0.26868 0.26954 0.27499 0.28387 0.29024 0.29396 0.29880 0.30508 0.30925 0.31638 0.32258 0.33054 0.33254 0.33748 0.34684 0.35379 0.36164 0.36668 0.36993 0.37222 0.37872 0.38806 0.39162 0.39794 0.40932 0.41573 0.42236 0.43027 0.43407 0.44069 0.44561 0.45095 0.45304 0.45490 0.46749 0.47482 0.49513 0.50371 0.50748 0.51964 0.53422 0.53522 0.54235 0.55737 0.56406 0.57521 0.59009 0.59895 0.60820 0.62730 0.63370 0.64720 0.65762 0.66243 0.66635 0.70079 0.71966 0.75142 0.78317 0.78771 0.82151 0.82493 0.83812 0.85735 0.87702 0.88406 0.90917 0.93348 0.93731 0.94881 0.95230 0.96043 0.97634 0.98513 1.03224 1.03574 1.04381 1.06297 1.06687 1.07522 1.07561 1.08193 1.09150 1.10042 1.11513 1.11781 1.12087 1.13266 1.14364 1.14849 1.16177 1.18596 1.18684 1.19611 1.20382 1.22824 1.24490 1.25296 1.26947 1.29092 1.31578 1.32161 1.36990 1.38943 1.42310 1.47153 1.49139 1.50462 1.72133 22.33019 22.49173 22.53821 22.57325 22.59994 22.61390 22.62170 22.63041 22.63878 22.64903 22.65812 22.67042 22.68623 22.70223 22.72020 22.76932 22.77915 22.83667 22.84662 41.57058 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 O 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 H -0.237249 -0.059212 0.239255 0.086281 -0.021560 -0.568830 -0.522929 0.373764 -0.446048 0.178314 -0.730071 -0.736490 -0.633891 -0.752632 -0.666761 0.220367 0.373933 -0.803048 0.064295 -0.800786 0.215099 0.219370 0.223300 0.214824 0.222238 0.205386 0.207283 0.221353 0.236737 0.213629 0.235911 0.221142 0.221089 0.253688 0.210116 0.216117 0.219673 0.248054 0.208326 0.248582 0.248061 0.236160 0.235805 0.261353 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 O C C C C C C C C C C C C C C C C C C C -0.237249 -0.059212 0.239255 0.086281 0.193540 -0.126160 -0.085867 0.373764 -0.033379 0.178314 -0.058352 -0.058348 -0.380202 -0.106726 -0.418707 0.220367 0.373933 -0.098079 0.064295 -0.067469 0.00000 -1.85332169e+00 9.31029175e-01 4.89482544e-02 3.11017445e+02 -1.55298361e+01 2.23550604e+02 2.65587111e-01 1.14385308e+00 1.28229173e+02 -9.2701 0.0005 0.0006 0.0007 3.9296 7.4136 30.4691 41.3130 63.5352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3167 41.2873 63.5331 81.2313 105.1568 108.9509 168.5026 176.1324 184.4680 188.6510 206.1511 212.1174 216.1648 229.1321 231.9496 245.3033 263.0880 275.4068 284.7875 309.1873 359.1203 383.3133 394.1618 405.3753 424.9375 429.9947 453.3798 460.6653 520.9069 549.5235 552.3396 587.7460 613.7947 622.8118 666.1612 689.3072 699.9298 733.8727 770.2215 789.5346 824.9925 874.5695 884.6121 895.9029 906.2790 924.3932 926.5921 935.4721 939.0320 955.4381 1005.4219 1007.4128 1008.4250 1017.7927 1021.5794 1044.0864 1053.7433 1072.9375 1090.7450 1103.7749 1121.3298 1145.2446 1152.0582 1155.3332 1182.9897 1215.1789 1218.2302 1231.9643 1250.0948 1258.2383 1265.9949 1279.0721 1297.7408 1318.3412 1333.0666 1357.5167 1362.8576 1373.1905 1374.0554 1385.2966 1387.8771 1395.1495 1407.4084 1408.1695 1448.5699 1448.6175 1450.4356 1455.1667 1460.9871 1465.3391 1466.3663 1467.0798 1467.9308 1475.5397 1476.0360 1477.1662 1482.2135 1487.0527 1547.4109 1585.8277 1623.3715 1631.6144 2941.0033 2943.8742 2956.9962 2966.8022 2972.1818 2974.8190 2977.5308 2983.5681 2987.3749 2993.7680 3001.4802 3036.2738 3061.0480 3066.9067 3067.5256 3070.2063 3072.0970 3076.0513 3082.5762 3084.5495 3086.3416 3121.1162 3122.5329 3143.1462 3.4441 5.0354 2.9943 2.9248 3.0355 4.0602 2.3717 1.0729 2.5775 2.2178 1.1155 1.2180 2.3098 1.2527 2.2478 2.1990 1.1441 3.2271 3.1042 3.2164 3.0501 2.9475 3.2300 3.2676 4.1318 2.6703 3.0840 3.1633 3.4856 3.5534 3.0343 3.7168 3.8818 3.6697 3.7579 3.7871 5.2183 3.5146 3.2901 2.2362 2.2996 1.4696 3.0854 1.5439 1.4934 2.0420 2.0132 1.4662 1.7398 1.7243 1.4653 1.8335 1.6185 1.7607 2.1545 1.6277 1.9471 2.5850 1.7991 2.4851 1.5493 2.3538 1.9779 2.3313 3.0022 1.8016 2.6753 1.7647 1.5108 1.8592 1.4122 2.4088 1.3294 1.9895 1.3816 1.7319 1.2428 1.9495 1.5787 2.1743 1.2356 1.4000 4.0321 1.4250 1.0745 1.1074 1.1040 1.0836 1.0489 1.2432 1.0912 1.0746 1.0540 1.0607 1.4978 1.0651 1.0724 1.6184 7.5435 7.8625 7.5740 7.5565 1.0635 1.0656 1.0774 1.0382 1.0664 1.0344 1.0348 1.0371 1.0367 1.0890 1.0963 1.1021 1.0990 1.1000 1.0992 1.0975 1.0992 1.0955 1.1008 1.1010 1.1002 1.0989 1.0914 1.0896 0.0019 0.0051 0.0071 0.0114 0.0198 0.0284 0.0397 0.0196 0.0517 0.0465 0.0279 0.0323 0.0636 0.0387 0.0713 0.0780 0.0467 0.1442 0.1483 0.1812 0.2318 0.2552 0.2957 0.3164 0.4396 0.2909 0.3735 0.3955 0.5572 0.6322 0.5454 0.7565 0.8616 0.8387 0.9825 1.0602 1.5062 1.1152 1.1500 0.8213 0.9221 0.6623 1.4225 0.7301 0.7227 1.0281 1.0184 0.7560 0.9039 0.9274 0.8727 1.0963 0.9697 1.0746 1.3248 1.0454 1.2738 1.7533 1.2611 1.7839 1.1478 1.8189 1.5467 1.8334 2.4754 1.5675 2.3392 1.5781 1.3910 1.7342 1.3336 2.3219 1.3191 2.0373 1.4466 1.8805 1.3600 2.1658 1.7561 2.4584 1.4023 1.6055 4.7056 1.6649 1.3284 1.3692 1.3684 1.3519 1.3191 1.5728 1.3825 1.3627 1.3382 1.3606 1.9227 1.3693 1.3881 2.1086 10.6423 11.6499 11.7601 11.8524 5.4197 5.4412 5.5505 5.3838 5.5502 5.3934 5.4054 5.4395 5.4510 5.7504 5.8190 5.9863 6.0670 6.0962 6.0943 6.0952 6.1123 6.1071 6.1632 6.1718 6.1748 6.3070 6.2695 6.3422 3.0353 1.1005 0.3280 1.0532 0.1601 0.3672 0.1463 1.6728 0.8497 1.3516 0.2602 0.0248 0.1884 0.2186 0.6686 1.6480 0.0935 1.2579 0.3593 2.2901 1.7412 3.1380 0.8038 0.2996 5.9456 0.0460 0.4430 1.0793 6.5382 5.1986 4.5301 3.5771 7.5972 4.2916 3.0220 0.1858 1.4005 7.0395 0.7987 1.1406 0.6458 7.1864 7.4243 15.6876 8.2629 16.3084 2.6935 1.3622 10.5635 13.3867 0.2591 0.0233 6.8924 0.2453 3.6110 10.7226 10.2720 4.5609 2.2188 3.1224 1.7006 4.1810 4.2202 2.8388 4.5665 0.4123 35.7573 69.2597 45.5889 53.0757 2.6097 105.1129 0.2160 4.5905 2.1014 2.4893 40.6009 16.4753 16.9634 41.0302 11.9659 27.0904 18.2087 22.3265 23.8207 38.4606 2.1141 8.0576 0.4120 7.6333 19.0053 9.2320 6.0826 15.2084 3.3594 8.4913 18.2432 44.3675 171.1469 159.0710 109.0543 0.2111 34.5225 16.6442 15.5910 27.3951 56.8211 22.1586 48.3934 5.6675 26.3723 46.3483 31.8930 45.8755 55.5317 0.1320 41.9720 14.6447 57.5781 9.7593 16.8773 23.5381 37.6163 23.7142 18.0367 7.3757 8 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 1 0.00 -0.01 0.21 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 0.01 -0.03 0.00 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