Gaussian 09 GINC-KIMIK2034 CBGUSER 000129948 EM64L-G09RevD.01 4-Jul-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 262.19809999999984 0 1 AuxInfo=1/0/N:21,19,20,17,18,7,12,5,15,6,11,10,9,16,8,4,14,13,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:42OONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s8;s9;s1s10;s2s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s11;s13;s12;s15;s1;s17;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12528.inp" -scrdir="/scratch/" chk=000129948.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 000129948 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 36 14 39 4 10 29 5 6 22 7 23 24 8 25 26 9 27 28 9 11 12 13 30 31 14 32 15 34 16 33 15 35 17 18 19 37 20 38 21 40 21 41 42 1.4279 0.9729 1.3609 0.9727 1.4622 1.4545 1.0197 1.5298 1.5349 1.0994 1.5289 1.0986 1.0969 1.5098 1.0962 1.0981 1.5079 1.0967 1.0974 1.4068 1.4034 1.4032 1.5307 1.0969 1.0944 1.3943 1.0879 1.3945 1.0874 1.5115 1.0977 1.3916 1.0865 1.385 1.385 1.3949 1.0862 1.3949 1.0859 1.3947 1.0861 1.395 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 10 3 3 3 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 9 7 7 8 3 3 3 13 13 30 8 8 14 9 9 15 1 1 1 10 10 16 2 2 11 12 12 14 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 39 10 29 29 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 11 11 8 12 12 13 30 31 30 31 31 14 32 32 15 34 34 10 16 33 16 33 33 11 15 15 14 35 35 17 18 18 19 37 37 20 38 38 21 40 40 21 41 41 20 42 42 107.7999 108.945 110.7468 109.7422 109.8383 110.0798 110.4073 109.0664 109.9741 107.934 109.3317 110.3303 109.9921 110.9895 109.5861 108.9852 106.8852 113.075 110.2622 110.6338 106.5623 107.8033 108.306 113.4506 108.65 109.1919 109.8551 107.9961 107.5313 121.5354 119.0037 119.3982 121.5632 118.9955 119.383 109.7674 110.8424 111.1972 110.1818 106.3891 108.3601 120.6375 119.5192 119.8432 120.6411 120.2184 119.1405 109.8053 108.4073 106.8187 111.7703 110.2469 109.6505 120.0 120.0427 119.9573 119.9629 119.6412 120.3959 119.285 119.2915 121.4235 119.2916 121.2141 119.4942 119.2912 122.1915 118.5102 119.994 120.0059 120.0 119.991 120.0189 119.9896 120.0087 120.0035 119.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 39 39 10 10 10 29 29 29 4 4 4 29 29 29 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 25 25 26 26 5 5 27 27 28 28 6 6 11 11 6 6 9 9 7 7 8 8 3 3 3 30 30 30 31 31 31 8 8 32 32 9 9 34 34 1 1 10 10 33 33 2 2 11 11 13 13 18 18 13 13 17 17 16 16 37 37 16 16 38 38 17 17 40 40 18 18 41 41 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 16 33 11 15 5 6 22 5 6 22 13 30 31 13 30 31 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 14 32 14 32 15 34 15 34 1 16 33 1 16 33 1 16 33 2 15 2 15 14 35 14 35 17 18 17 18 17 18 12 35 12 35 19 37 19 37 20 38 20 38 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 42 176.312 -61.3231 56.7663 0.0348 -179.99 178.8376 -59.5576 60.5941 57.4043 179.009 -60.8393 178.6884 -59.3676 61.2395 -59.9349 62.0091 -177.3839 -175.4465 63.5416 -54.5332 62.6911 -58.3207 -176.3956 -56.5077 -177.5196 64.4056 -169.7094 71.1104 -48.676 -48.0421 -167.2223 72.9913 70.2984 -48.8818 -168.6681 -46.9766 -169.4662 73.5261 74.2771 -48.2125 -165.2202 -169.0792 68.4312 -48.5765 19.2929 -163.6035 140.5867 -42.3097 -103.3304 73.7733 18.0141 -164.7824 139.8342 -42.9623 -103.1624 74.0411 -3.976 178.831 178.9315 1.7386 -178.4346 1.5115 -1.2681 178.678 -178.5154 1.4867 -1.2499 178.7522 -59.7546 179.8993 57.6728 177.908 57.5619 -64.6645 60.6557 -59.6904 178.0832 -179.7492 0.2756 0.3049 -179.6704 0.2575 -179.746 -179.7445 0.252 148.8154 -31.1583 -90.0246 90.0017 32.543 -147.4307 -179.7388 0.2647 0.2364 -179.7601 -179.9765 0.144 -0.0034 -179.8829 179.9801 -1.0046 0.007 179.0223 -0.002 -179.9539 179.8797 -0.0723 -0.0052 179.7646 -179.0569 0.7129 0.0036 -179.9324 179.9556 0.0196 0.0 179.936 -179.7698 0.1662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 72135 LenC2= 11842 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00263 0.00411 0.00510 0.00581 0.00682 0.00822 0.01137 0.01300 0.01590 0.01600 0.02004 0.02096 0.02102 0.02107 0.02157 0.02158 0.02159 0.02161 0.02171 0.02178 0.02186 0.02188 0.02209 0.02217 0.02230 0.02272 0.02759 0.03313 0.04081 0.04296 0.04510 0.04973 0.05262 0.05409 0.05639 0.05650 0.05820 0.05961 0.06165 0.07840 0.07948 0.08016 0.09319 0.09377 0.09446 0.10192 0.11702 0.12275 0.13120 0.14582 0.15477 0.15978 0.15991 0.16000 0.16001 0.16001 0.16004 0.16026 0.16146 0.16366 0.17701 0.18080 0.19677 0.19900 0.21990 0.22007 0.22120 0.22350 0.23170 0.23505 0.24089 0.24333 0.24717 0.24760 0.25685 0.28344 0.28696 0.28990 0.29536 0.30774 0.31326 0.31903 0.33559 0.33816 0.33856 0.33951 0.33997 0.34014 0.34052 0.34095 0.34168 0.34471 0.35077 0.35089 0.35212 0.35235 0.35260 0.35271 0.35273 0.35288 0.36561 0.37638 0.40182 0.41359 0.41639 0.42483 0.43055 0.44170 0.44674 0.45620 0.46020 0.46156 0.46419 0.46825 0.47776 0.49039 0.51019 0.52853 0.52960 RFO step: Lambda=-3.92259171D-09. 1 2 0.00021000 0.00000003 0.00000002 0.00000000 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 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 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 2.78574 1.87436 2.66446 1.86953 2.79266 2.78299 1.94490 2.91547 2.92234 2.12366 2.91478 2.09221 2.09612 2.88444 2.09208 2.09652 2.88571 2.09190 2.09878 2.68773 2.67965 2.68137 2.91228 2.11756 2.09148 2.66735 2.07819 2.65910 2.07371 2.88689 2.10905 2.67060 2.06692 2.67658 2.68076 2.67103 2.07450 2.66893 2.07090 2.67222 2.07086 2.67398 2.07119 2.07074 1.88830 1.92951 2.02786 1.94830 1.95357 1.91313 1.92925 1.94958 1.90266 1.88212 1.88587 1.93179 1.89234 1.92027 1.93213 1.91318 1.87315 1.97824 1.92878 1.86435 1.90812 1.92195 1.85829 1.96686 1.91885 1.90301 1.91530 1.90432 1.85184 2.12332 2.07651 2.08309 2.11617 2.09410 2.07272 1.95785 1.96473 1.91841 1.87361 1.87840 1.86643 2.10952 2.07919 2.09447 2.13059 2.07707 2.07553 1.86802 1.94790 1.91520 1.94455 1.89334 1.89408 2.14400 2.04045 2.09874 2.07170 2.12840 2.08308 2.10675 2.09728 2.07908 2.10461 2.08838 2.09018 2.10070 2.07793 2.10452 2.09488 2.09359 2.09470 2.09840 2.09205 2.09273 2.08867 2.09680 2.09771 -3.03790 -0.90611 1.19417 -0.00997 3.13340 2.99353 -1.19195 0.90854 0.72464 2.82235 -1.36034 -2.96304 -0.84753 1.23099 -0.69667 1.41884 -2.78582 -3.04909 1.11170 -0.93197 1.12027 -1.00214 -3.04580 -0.92314 -3.04555 1.19397 -2.94011 1.19429 -0.82029 -0.83615 -2.98493 1.28368 1.20488 -0.94390 -2.95848 -0.84962 -2.99220 1.26760 1.24919 -0.89340 -2.91678 -2.97091 1.16969 -0.85370 0.32109 -2.84528 2.48121 -0.68516 -1.76610 1.35072 0.31715 -2.84604 2.46173 -0.70146 -1.79932 1.32067 -0.05255 3.11038 3.11391 -0.00634 -3.11004 0.02786 0.00736 -3.13792 -3.11841 0.02479 0.00211 -3.13786 -1.17955 2.96975 0.88585 2.93653 0.80264 -1.28126 0.93281 -1.20108 2.99821 3.13946 -0.00397 0.00158 3.14134 0.00127 -3.13864 3.14125 0.00134 2.45461 -0.70071 -1.74145 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0.00002 0.00002 0.00001 -0.00006 -0.00009 0.00003 0.00000 0.00008 0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00005 -0.00009 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00012 0.00010 0.00010 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00004 0.00002 -0.00006 0.00006 -0.00009 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00058 -0.00055 -0.00056 -0.00001 -0.00001 0.00014 0.00013 0.00013 -0.00021 -0.00022 -0.00022 -0.00002 -0.00005 -0.00012 0.00033 0.00030 0.00023 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00003 0.00003 0.00005 -0.00012 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00014 -0.00016 0.00017 0.00019 0.00019 0.00016 0.00017 0.00018 0.00015 0.00017 0.00017 0.00013 0.00015 0.00016 0.00017 0.00016 0.00018 -0.00019 -0.00018 -0.00022 -0.00021 -0.00023 -0.00022 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00011 0.00012 0.00010 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00020 -0.00018 -0.00020 -0.00017 -0.00019 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00005 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 2.78577 1.87435 2.66440 1.86952 2.79260 2.78291 1.94487 2.91550 2.92233 2.12366 2.91477 2.09221 2.09612 2.88446 2.09208 2.09652 2.88571 2.09191 2.09878 2.68775 2.67963 2.68135 2.91224 2.11760 2.09149 2.66738 2.07820 2.65910 2.07372 2.88689 2.10905 2.67060 2.06692 2.67658 2.68078 2.67105 2.07450 2.66891 2.07090 2.67221 2.07086 2.67399 2.07119 2.07074 1.88826 1.92952 2.02798 1.94839 1.95368 1.91312 1.92928 1.94959 1.90264 1.88213 1.88585 1.93184 1.89231 1.92027 1.93213 1.91318 1.87315 1.97820 1.92883 1.86434 1.90811 1.92196 1.85830 1.96687 1.91883 1.90304 1.91529 1.90432 1.85183 2.12332 2.07652 2.08309 2.11619 2.09410 2.07270 1.95788 1.96477 1.91842 1.87355 1.87845 1.86635 2.10954 2.07921 2.09444 2.13061 2.07708 2.07550 1.86800 1.94788 1.91520 1.94461 1.89333 1.89408 2.14400 2.04047 2.09871 2.07170 2.12838 2.08311 2.10674 2.09729 2.07908 2.10462 2.08838 2.09018 2.10069 2.07789 2.10457 2.09487 2.09358 2.09472 2.09841 2.09207 2.09271 2.08867 2.09682 2.09769 -3.03848 -0.90665 1.19360 -0.00999 3.13338 2.99367 -1.19182 0.90867 0.72443 2.82212 -1.36057 -2.96306 -0.84758 1.23087 -0.69634 1.41914 -2.78560 -3.04906 1.11171 -0.93193 1.12027 -1.00214 -3.04578 -0.92311 -3.04552 1.19402 -2.94024 1.19417 -0.82043 -0.83628 -2.98506 1.28352 1.20474 -0.94404 -2.95864 -0.84945 -2.99201 1.26779 1.24934 -0.89322 -2.91660 -2.97077 1.16985 -0.85353 0.32122 -2.84513 2.48136 -0.68499 -1.76594 1.35090 0.31696 -2.84622 2.46151 -0.70167 -1.79955 1.32045 -0.05251 3.11041 3.11393 -0.00634 -3.11005 0.02785 0.00737 -3.13791 -3.11844 0.02477 0.00210 -3.13787 -1.17952 2.96979 0.88588 2.93653 0.80265 -1.28126 0.93292 -1.20096 2.99831 3.13943 -0.00399 0.00156 3.14132 0.00127 -3.13864 3.14125 0.00134 2.45443 -0.70090 -1.74164 1.38622 0.34183 -2.81350 3.13951 -0.00372 -0.00035 3.13960 3.11954 -0.02629 -0.00845 3.12889 -3.12071 0.02949 0.00736 -3.12562 0.00392 3.13930 -3.13343 0.00196 -0.00176 -3.14159 3.13110 -0.00873 0.00179 3.13805 -3.13359 0.00267 -0.00286 -3.13911 3.13697 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001544 0.000210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.849261e-09 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 36 14 39 4 10 29 5 6 22 7 23 24 8 25 26 9 27 28 9 11 12 13 30 31 14 32 15 34 16 33 15 35 17 18 19 37 20 38 21 40 21 41 42 1.4742 0.9919 1.41 0.9893 1.4778 1.4727 1.0292 1.5428 1.5464 1.1238 1.5424 1.1072 1.1092 1.5264 1.1071 1.1094 1.527 1.107 1.1106 1.4223 1.418 1.4189 1.5411 1.1206 1.1068 1.4115 1.0997 1.4071 1.0974 1.5277 1.1161 1.4132 1.0938 1.4164 1.4186 1.4135 1.0978 1.4123 1.0959 1.4141 1.0959 1.415 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 4 4 10 3 3 3 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 9 7 7 8 3 3 3 13 13 30 8 8 14 9 9 15 1 1 1 10 10 16 2 2 11 12 12 14 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 39 10 29 29 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 11 11 8 12 12 13 30 31 30 31 31 14 32 32 15 34 34 10 16 33 16 33 33 11 15 15 14 35 35 17 18 18 19 37 37 20 38 38 21 40 40 21 41 41 20 42 42 108.1919 110.5529 116.1879 111.6292 111.9315 109.6144 110.5378 111.7025 109.0145 107.8375 108.0525 110.6836 108.4232 110.0236 110.703 109.6174 107.3237 113.3446 110.5112 106.8193 109.3275 110.1197 106.4722 112.6926 109.9423 109.0345 109.7385 109.1095 106.1027 121.6573 118.9755 119.3522 121.2475 119.9831 118.7581 112.1765 112.571 109.9167 107.35 107.6243 106.9388 120.8665 119.1291 120.0041 122.0737 119.0074 118.9189 107.0294 111.6067 109.7327 111.4148 108.4806 108.5231 122.8421 116.9091 120.2487 118.6996 121.9485 119.3518 120.7076 120.1651 119.1227 120.5854 119.6555 119.7587 120.3612 119.0566 120.5804 120.0275 119.954 120.0175 120.2296 119.8659 119.9044 119.6718 120.1375 120.19 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 39 39 10 10 10 29 29 29 4 4 4 29 29 29 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 25 25 26 26 5 5 27 27 28 28 6 6 11 11 6 6 9 9 7 7 8 8 3 3 3 30 30 30 31 31 31 8 8 32 32 9 9 34 34 1 1 10 10 33 33 2 2 11 11 13 13 18 18 13 13 17 17 16 16 37 37 16 16 38 38 17 17 40 40 18 18 41 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 16 33 11 15 5 6 22 5 6 22 13 30 31 13 30 31 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 14 32 14 32 15 34 15 34 1 16 33 1 16 33 1 16 33 2 15 2 15 14 35 14 35 17 18 17 18 17 18 12 35 12 35 19 37 19 37 20 38 20 38 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 -174.0588 -51.916 68.4206 -0.5715 179.5304 171.5167 -68.2938 52.0556 41.5191 161.7086 -77.942 -169.7698 -48.56 70.5308 -39.9165 81.2933 -159.6159 -174.6997 63.6956 -53.3979 64.1865 -57.4181 -174.5116 -52.8923 -174.4969 68.4096 -168.4561 68.4278 -46.9991 -47.9078 -171.0239 73.5492 69.0345 -54.0816 -169.5085 -48.6794 -171.4404 72.6282 71.5731 -51.188 -167.1194 -170.2209 67.0181 -48.9133 18.397 -163.0224 142.1627 -39.2568 -101.1898 77.3907 18.1716 -163.066 141.0466 -40.1909 -103.0934 75.6691 -3.0109 178.2119 178.4138 -0.3635 -178.1924 1.5963 0.4215 -179.7899 -178.672 1.4206 0.1211 -179.7863 -67.5831 170.154 50.7557 168.2507 45.9878 -73.4105 53.4463 -68.8167 171.785 179.8776 -0.2276 0.0908 179.9856 0.0727 -179.8308 179.9802 0.0767 140.6386 -40.1475 -99.778 79.4359 19.5951 -161.191 179.8799 -0.2141 -0.021 179.885 178.7369 -1.5065 -0.4852 179.2715 -178.8045 1.6867 0.4219 -179.0869 0.2251 179.8686 -179.5313 0.1122 -0.0995 -179.9997 179.4018 -0.4985 0.1031 179.7958 -179.5401 0.1526 -0.1654 -179.858 179.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,19,20,17,18,7,12,5,15,6,11,10,9,16,8,4,14,13,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:42OONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s8;s9;s1s10;s2s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s11;s13;s12;s15;s1;s17;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.056812 0.000000 2.847486 7.351922 0.000000 4.187500 6.173810 1.462171 0.000000 5.098302 6.466168 2.452374 1.529793 0.000000 4.490575 4.895998 2.461504 1.534903 2.510056 0.000000 6.503650 5.672762 3.799378 2.510561 1.528876 2.987036 0.000000 5.982222 3.671071 3.808404 2.540043 2.888659 1.509764 2.544311 0.000000 6.791710 4.165568 4.295781 2.888189 2.538946 2.545584 1.507929 1.406751 0.000000 2.421405 7.532917 1.454501 2.400053 3.753067 2.872283 4.908550 4.324559 5.121457 0.000000 6.789516 2.386133 4.966073 3.823603 4.283448 2.510669 3.822293 1.403369 2.426223 5.214788 0.000000 8.162965 3.655597 5.698466 4.281541 3.823183 3.823567 2.508857 2.425927 1.403244 6.483288 2.784373 0.000000 1.427926 8.910415 2.442251 3.752852 4.893220 4.262357 6.214891 5.757505 6.543574 1.530707 6.611473 7.925652 0.000000 8.155616 1.360870 6.214246 4.957486 5.142903 3.801223 4.311931 2.430628 2.804716 6.554940 1.394332 2.412411 7.977843 0.000000 8.762590 2.384302 6.520752 5.140995 4.958464 4.313443 3.799527 2.804422 2.430706 7.097872 2.412201 1.394496 8.555241 1.391637 0.000000 2.384698 9.438801 3.789447 4.918198 6.218288 5.183559 7.426106 6.638957 7.582203 2.518736 7.280832 8.914760 1.511530 8.658144 9.390610 0.000000 3.614470 10.241088 4.589187 5.633160 6.942874 6.068409 8.080497 7.454505 8.317299 3.328820 8.119270 9.626840 2.500204 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6.252689 6.876414 8.650299 7.601851 4.346254 3.251717 4.368397 8.720825 2.396825 10.314096 11.609760 4.032449 0.000000 2.632113 9.553572 4.524566 5.581414 6.901453 5.530077 8.097807 6.974823 8.075914 3.275331 7.429185 9.374764 2.742792 8.829579 9.726344 2.173345 3.433572 1.095875 3.921899 2.184136 3.447634 5.893682 6.941229 7.190865 4.905356 5.335665 9.001650 8.391699 5.053261 3.735574 2.769226 6.828369 3.779386 10.246758 10.792123 2.784212 4.339950 0.000000 9.243557 0.989313 7.433085 6.364237 6.823778 4.963217 6.225503 3.945588 4.712972 7.687063 2.536125 4.409134 9.116851 1.986500 3.244373 9.728329 10.677667 9.591095 11.421270 10.411580 11.299039 6.507606 6.861459 7.900915 4.830659 5.213088 6.775910 6.683277 8.336895 7.762737 7.026643 2.370027 9.813783 5.367274 3.575970 10.187664 10.984962 9.027029 0.000000 5.814386 12.575049 6.759472 7.690199 8.896530 8.393077 9.936393 9.682275 10.365118 5.525811 10.415311 11.644920 4.736316 11.688366 12.267503 3.448637 2.178420 3.921934 1.095853 3.440261 2.179668 7.333295 9.438639 8.674763 7.814410 8.740868 10.872248 9.671352 6.719690 5.013201 5.945125 10.103934 4.729706 12.269686 13.289590 5.639012 2.505498 5.017707 12.236385 0.000000 4.956345 11.135177 6.730657 7.670368 9.096121 7.607463 10.178200 8.945396 10.087791 5.314599 9.233153 11.320735 4.729567 10.573613 11.558770 3.447456 3.917889 2.176611 3.439515 1.096025 2.179430 7.723586 9.282266 9.340630 6.786570 7.592364 11.160185 10.309419 7.204035 5.343204 4.894349 8.524705 5.566110 12.217830 12.584271 4.831433 5.015632 2.515670 10.513603 4.346588 0.000000 6.169011 12.550168 7.613543 8.537342 9.927880 8.824366 10.965464 10.131119 11.087950 6.180300 10.581517 12.332673 5.465074 11.883149 12.713419 3.937563 3.442708 3.444515 2.180903 2.182303 1.095788 8.320224 10.328862 9.953827 8.038605 9.037774 11.967040 10.858234 7.858749 5.846350 6.151772 10.023749 5.921578 13.119743 13.730280 5.951053 4.347454 4.354536 12.030775 2.512467 2.512476 0.000000 0.6314678 0.1057161 0.0971356 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= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 72135 LenC2= 11682 LenP2D= 36634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.095868845702 -902.214988253095 -0.119119407393 -902.462683976498 -0.247695723403 -902.476752663459 -0.014068686960 -902.484270627653 -0.007517964194 -902.485242759288 -0.000972131635 -902.485272470125 -0.000029710837 -902.485277879103 -0.000005408978 -902.485190878374 0.000087000729 -902.485191022782 -0.000000144408 -902.485191199102 -0.000000176320 -902.485191358908 -0.000000159807 -902.485191368183 -0.000000009274 -902.485191368475 -0.000000000292 -902.485191368561 -0.000000000087 -902.485191368596 -0.000000000035 -902.485191369 16 8.992904157131e+02 -5.216113148543e+03 1.857639442681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30609229e+00 -2.35246811e-01 6.21866541e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023865677 -0.000043134 -0.023970638 0.024910069 0.024100005 -0.000106621 0.004840897 0.005032845 -0.007833611 0.006041462 -0.005744078 -0.012068867 0.003688293 0.001884470 -0.000586182 0.006413184 0.002267686 0.007099358 -0.001290151 -0.002667026 -0.000972858 -0.000442776 -0.002326156 -0.003182390 -0.000203382 -0.007347745 0.002767252 -0.014240961 -0.006906521 -0.015178606 -0.007134795 -0.006034065 0.000935819 -0.000099609 0.002770355 -0.001332027 -0.007070521 0.003343859 0.010280281 -0.011427129 -0.014332912 0.000277411 0.019234035 -0.003237257 0.004868080 0.018609673 -0.021471265 0.001701771 -0.008208445 -0.000545781 0.013649393 -0.001914492 0.017249160 -0.012780692 -0.006411856 -0.001330363 0.012067000 -0.002219149 0.008711803 -0.005834654 -0.009969548 0.009716770 0.003151265 0.005310048 0.005078302 0.014952198 -0.002584473 0.001348248 -0.005530619 -0.004378453 -0.006212983 0.002475539 -0.005403908 0.004343907 -0.000643684 -0.006644849 -0.003371289 -0.005358090 0.005812805 -0.004022061 0.000262562 0.000685582 -0.003940059 0.007797475 -0.002909249 -0.010965691 0.000215181 -0.006203309 0.006410908 0.013098120 0.002642006 0.003744406 -0.002270933 -0.005994494 0.005762045 -0.001963046 -0.001216393 -0.008125503 0.012454050 0.003525704 -0.004860488 0.001237712 0.004789290 0.004253824 0.000081226 -0.013173013 -0.003724307 -0.007793392 0.002219174 -0.006451250 0.003034339 0.004867830 -0.004660612 -0.003960369 -0.008142107 0.012936731 -0.004254807 -0.003905302 -0.000285086 0.005700270 -0.001332973 0.005268231 -0.004116618 -0.004934395 0.004382078 0.001632401 0.024910069 0.008247746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.506641079002 -902.506649838002 -0.000008759001 -902.506649798520 0.000000039482 -902.506649883524 -0.000000085003 -902.506649887796 -0.000000004273 -902.506649889045 -0.000000001249 -902.506649889076 -0.000000000031 -902.506649889132 -0.000000000056 -902.506649889 8 8.978922559244e+02 -5.148670376904e+03 1.824766619656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784456 -18.758673 -13.972806 -9.960690 -9.957999 -9.923343 -9.919521 -9.919233 -9.913629 -9.913234 -9.912598 -9.912300 -9.909495 -9.908361 -9.899362 -9.897153 -9.896495 -9.895043 -9.893646 -9.890391 -9.889636 -0.960839 -0.928538 -0.822358 -0.783014 -0.775704 -0.726021 -0.703979 -0.690173 -0.680286 -0.665061 -0.643704 -0.630701 -0.578676 -0.558087 -0.551732 -0.544236 -0.535458 -0.524918 -0.495601 -0.476448 -0.470468 -0.456309 -0.441390 -0.430468 -0.423869 -0.410876 -0.398353 -0.396579 -0.387795 -0.379239 -0.378232 -0.372506 -0.370255 -0.360405 -0.352775 -0.342743 -0.342473 -0.335596 -0.327438 -0.320175 -0.319477 -0.316529 -0.306800 -0.303252 -0.287315 -0.278232 -0.271937 -0.269676 -0.265398 -0.236315 -0.232673 -0.215993 -0.212170 -0.182979 -0.161123 -0.047041 -0.044810 -0.031636 -0.014757 0.038041 0.049148 0.070840 0.083117 0.092081 0.095108 0.097764 0.098133 0.104153 0.106503 0.118349 0.123988 0.125847 0.133210 0.136173 0.139185 0.145713 0.152319 0.156683 0.161885 0.166360 0.171811 0.173306 0.180701 0.185224 0.186919 0.191634 0.198100 0.203574 0.210903 0.219611 0.225836 0.230751 0.233515 0.246278 0.249986 0.260036 0.269146 0.272426 0.275083 0.280468 0.283098 0.287593 0.296207 0.304811 0.311496 0.323585 0.328642 0.332845 0.339589 0.346225 0.348358 0.356416 0.357271 0.362352 0.364607 0.370248 0.371300 0.377499 0.381920 0.389826 0.391708 0.396577 0.400260 0.402112 0.407861 0.418514 0.420197 0.422770 0.428489 0.432036 0.438143 0.441547 0.450486 0.459943 0.466060 0.477480 0.488347 0.491691 0.504355 0.509146 0.516842 0.531440 0.537327 0.553341 0.563920 0.577443 0.594479 0.598806 0.614279 0.618743 0.624532 0.639998 0.649992 0.652814 0.698730 0.702471 0.710949 0.717528 0.737699 0.746866 0.761685 0.769367 0.775352 0.800177 0.815204 0.839986 0.853411 0.863798 0.884080 0.903211 0.908871 0.921995 0.927435 0.929939 0.942710 0.955465 0.968336 0.973868 0.997843 1.005829 1.027093 1.033991 1.049368 1.052325 1.065623 1.070342 1.087485 1.091920 1.102357 1.113407 1.129667 1.160426 1.164779 1.195746 1.197798 1.212814 1.220609 1.234415 1.254907 1.312527 1.316789 1.326612 1.352518 1.435028 1.447833 1.487290 1.521528 1.616836 1.701171 1.726424 22.306556 22.335247 22.512340 22.531697 22.549638 22.563107 22.592554 22.604749 22.628095 22.650761 22.653201 22.677434 22.679644 22.700713 22.715272 22.737718 22.771948 22.805008 31.559376 41.514823 41.526393 29.117069 29.118242 22.048013 15.959036 15.957037 15.959715 15.954488 15.957522 15.955656 15.955184 15.955990 15.956236 15.954697 15.954796 15.954491 15.953466 15.954681 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85942 0.94738 0.92759 1.10431 1.33002 0.99431 0.32089 0.52292 0.29118 1.13231 0.85944 0.94846 0.89983 1.16963 1.01271 1.27018 0.40359 0.25777 0.48563 1.15932 0.83098 0.82682 0.80215 0.90462 0.92154 1.22752 0.09535 0.10054 0.44517 1.17438 0.81413 0.72878 0.55240 0.80763 0.87975 0.89375 -0.01604 0.03711 0.15123 1.17428 0.81418 0.72100 0.64940 0.86568 0.88001 0.91730 0.10883 0.14403 0.20312 1.17425 0.81409 0.72226 0.66702 0.86650 0.90303 0.91384 0.11446 0.18961 0.20944 1.17425 0.81417 0.72109 0.65888 0.88730 0.88195 0.90776 0.17133 0.15815 0.18764 1.17440 0.81383 0.75226 0.43721 0.89255 0.89895 0.78636 -0.08813 -0.13208 0.12515 1.17435 0.81389 0.74832 0.43555 0.90616 0.88165 0.80580 -0.15174 -0.04610 0.14097 1.17432 0.81417 0.73381 0.62358 0.82300 0.87935 0.93414 0.01324 0.13637 0.21271 1.17429 0.81405 0.73889 0.57019 0.89727 0.91440 0.83566 0.12703 0.22542 0.28473 1.17438 0.81403 0.75096 0.55000 0.91619 0.90999 0.78810 0.07712 0.15132 0.24793 1.17443 0.81395 0.73509 0.64717 0.90701 0.92298 0.71850 0.13438 0.18375 0.01832 1.17447 0.81401 0.77430 0.31674 0.91925 0.78176 0.82520 -0.03893 -0.01347 0.15634 1.17433 0.81412 0.74736 0.55037 0.92864 0.89455 0.80920 0.16832 0.06569 0.22734 1.17441 0.81393 0.75488 0.40485 0.84152 0.86917 0.87278 0.01433 -0.13243 -0.03078 1.17439 0.81405 0.75072 0.55799 0.84798 0.89282 0.87098 0.15105 0.22680 0.15485 1.17439 0.81403 0.75127 0.54943 0.85358 0.86615 0.89242 0.16959 0.08404 0.23482 1.17442 0.81415 0.75585 0.51949 0.84891 0.87192 0.88158 0.14637 0.03293 0.17402 1.17442 0.81414 0.75531 0.52664 0.84272 0.88960 0.87033 0.09210 0.17398 0.08536 1.17443 0.81417 0.75568 0.53548 0.85677 0.87914 0.86481 0.18083 0.10656 0.07240 0.51404 0.29258 0.51120 0.25552 0.51446 0.29846 0.51516 0.26352 0.50657 0.24772 0.51337 0.26350 0.51158 0.27243 0.50683 0.25018 0.51080 0.29732 0.51449 0.25679 0.51416 0.26174 0.51550 0.30718 0.51675 0.25151 0.51190 0.23906 0.48962 0.17086 0.51567 0.25207 0.51279 0.21805 0.48585 0.16370 0.51596 0.25687 0.51589 0.25689 0.51571 0.25415 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.430404 -0.439549 -0.313999 -0.023116 -0.477833 -0.574493 -0.562524 0.339490 0.291159 -0.344709 -0.581911 -0.380016 -0.255593 0.290334 -0.379908 0.417338 -0.441633 -0.389724 -0.219639 -0.224604 -0.240268 0.193381 0.233276 0.187073 0.221327 0.245714 0.223132 0.215989 0.242993 0.191878 0.228719 0.224096 0.177326 0.231744 0.249044 0.339515 0.232254 0.269153 0.350456 0.227171 0.227220 0.230140 0.00000 -1.46424316e+00 -1.73355145e-01 5.44660916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7217 -0.4406 1.3844 3.9952 -126.5778 -111.6373 -126.4949 -5.6918 -2.5206 -9.8026 -5.0078 9.9327 -4.9249 -5.6918 -2.5206 -9.8026 -166.9694 33.9752 0.9563 -12.9407 -34.6750 27.0162 -21.7734 8.3052 -14.4809 -13.3282 -12384.3428 -1537.9259 -628.9560 -632.2164 19.1387 -8.3115 -35.9796 23.8861 30.1922 -2211.4919 -2037.1632 -378.6976 -39.7640 -17.7733 2.2217 0 -902.5066499 5.712E-9 7.092E-6 -3.723183,7.3847415,-3.6615585,-4.2317037,-1.8740332,-7.2879644 C01 [X(C18H21N1O2)] -1.4642432 -0.1733551 0.5446609 @ 0.000000878 0.000009844 -0.000008671 -0.000009499 -0.000016569 0.000009480 -0.000010247 0.000011517 0.000017058 -0.000006487 0.000003901 -0.000010663 0.000010204 -0.000002841 -0.000002549 -0.000008391 -0.000001369 0.000002924 -0.000007324 -0.000003492 -0.000004292 0.000005568 0.000010321 -0.000002787 0.000004864 -0.000009283 0.000004014 0.000009192 -0.000030617 -0.000025297 -0.000008283 -0.000013452 0.000007099 -0.000009689 -0.000001274 -0.000002092 0.000001611 0.000008962 0.000010158 0.000016255 0.000021184 0.000000604 0.000001550 -0.000002159 0.000002291 0.000001183 -0.000002720 -0.000005363 0.000002488 -0.000001390 -0.000001768 -0.000007120 0.000014954 0.000001319 -0.000004027 0.000004040 0.000000303 0.000007436 -0.000001121 0.000002022 -0.000001768 -0.000004882 0.000008690 -0.000000187 -0.000002716 -0.000004339 -0.000002702 0.000002391 -0.000004964 -0.000001792 -0.000001533 -0.000006531 0.000002876 0.000002657 0.000000400 -0.000000213 0.000001406 0.000000370 -0.000000364 -0.000003666 -0.000007743 0.000002905 -0.000006501 -0.000004820 0.000001223 0.000004511 -0.000010848 -0.000004517 0.000005909 0.000006212 0.000003063 0.000006857 0.000005181 0.000001827 0.000003459 0.000005424 -0.000000610 -0.000000381 -0.000003389 0.000001981 -0.000004399 -0.000000962 0.000000500 -0.000005677 0.000004113 0.000000817 0.000003300 0.000000521 -0.000000953 -0.000002558 -0.000003283 0.000002913 0.000001301 0.000003174 0.000002712 -0.000000875 0.000009054 0.000000939 -0.000003809 0.000000595 -0.000000269 0.000004822 0.000006546 0.000001456 0.000001947 0.000002808 262.19809999999984 AuxInfo=1/0/N:21,19,20,17,18,7,12,5,15,6,11,10,9,16,8,4,14,13,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:42OONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s8;s9;s1s10;s2s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s11;s13;s12;s15;s1;s17;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000129948 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,19,20,17,18,7,12,5,15,6,11,10,9,16,8,4,14,13,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:42OONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s8;s9;s1s10;s2s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s11;s13;s12;s15;s1;s17;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13360.inp" -scrdir="/scratch/" chk=000129948-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 000129948 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000356 0.000068 0.087147 0.026690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1523.5048743747 252 588 252 76 76 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 42 42 42 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 0 262.19809999999984 AuxInfo=1/0/N:21,19,20,17,18,7,12,5,15,6,11,10,9,16,8,4,14,13,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:42OONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s8;s9;s1s10;s2s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s11;s13;s12;s15;s1;s17;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.550330 0.000000 2.962252 7.494693 0.000000 4.371901 6.299357 1.477810 0.000000 5.280697 6.565626 2.468780 1.542801 0.000000 4.798175 5.014496 2.485738 1.546435 2.515222 0.000000 6.725184 5.774525 3.833524 2.537791 1.542436 3.016306 0.000000 6.311643 3.768263 3.847982 2.567490 2.897318 1.526380 2.570616 0.000000 7.092218 4.248535 4.342322 2.923421 2.555060 2.575176 1.527049 1.422288 0.000000 2.424629 7.902414 1.472696 2.504733 3.828432 3.091646 5.028284 4.554055 5.314212 0.000000 7.167370 2.477702 5.017331 3.861456 4.307230 2.537250 3.863050 1.418010 2.451703 5.481471 0.000000 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7.578047 9.337873 8.920383 9.690214 4.681624 9.617549 10.993396 3.860417 10.929396 11.573142 2.457909 1.413451 2.826098 0.000000 4.296743 10.952282 5.972997 6.968243 8.366471 7.095847 9.483040 8.476404 9.524041 4.541446 8.912381 10.801227 3.854699 10.270982 11.155273 2.456112 2.821870 1.412335 2.445999 0.000000 5.105861 11.782802 6.543904 7.515606 8.884178 7.850077 9.966077 9.197866 10.131718 5.122327 9.720420 11.408955 4.369296 11.048317 11.842221 2.841775 2.449051 2.451377 1.414078 1.415007 0.000000 4.969656 6.407602 2.162195 1.123793 2.169177 2.175192 2.697756 2.877799 3.098038 2.758278 4.086966 4.397890 4.141145 5.141916 5.279886 5.081002 5.593313 5.882406 6.731482 6.972752 7.350073 0.000000 5.155508 6.636651 2.729746 2.164639 1.107151 2.707459 2.193701 3.124511 2.915527 4.151325 4.425075 4.134956 5.131049 5.303754 5.194430 6.546696 7.383421 7.271815 8.711161 8.615381 9.263059 3.080371 0.000000 5.345714 7.620898 2.672817 2.186898 1.109219 3.484939 2.181353 3.964434 3.499647 4.033010 5.381559 4.708344 4.907373 6.226675 5.955160 6.253167 6.772381 7.254083 8.114414 8.519599 8.903274 2.559027 1.785361 0.000000 4.708927 5.057098 2.819809 2.194730 3.482746 1.107080 3.953760 2.161946 3.394175 2.861786 2.697823 4.557419 4.334611 4.078904 4.851156 5.073185 6.020441 5.274446 6.975633 6.341584 7.118773 2.475313 3.761457 4.345153 0.000000 4.421700 5.336063 2.594386 2.148292 2.827620 1.109429 3.565517 2.173862 3.175941 3.277189 2.965395 4.397646 4.509387 4.256990 4.851282 5.620268 6.722176 5.886484 7.850731 7.146463 8.038730 3.067602 2.572257 3.782500 1.775665 0.000000 7.437405 6.224581 4.644027 3.494642 2.183866 3.947155 1.106987 3.390795 2.167742 5.949275 4.565215 2.729804 7.117734 4.850094 4.105185 8.406177 9.017763 9.214096 10.286051 10.457765 10.949777 3.752613 2.479333 2.565278 4.952748 4.305382 0.000000 7.125831 6.205915 4.166688 2.877697 2.174856 3.582937 1.110629 3.172802 2.162364 5.214186 4.395444 2.954987 6.477681 4.828883 4.250370 7.571913 8.000637 8.437576 9.175300 9.558164 9.895506 2.591283 3.093010 2.436618 4.334068 4.334973 1.772263 0.000000 3.127314 8.329895 1.029197 2.089119 2.566366 3.376681 4.017419 4.599136 4.839616 2.088132 5.865844 6.239808 2.608814 7.059927 7.229480 4.022517 4.667262 5.058258 6.050167 6.355229 6.779324 2.598752 2.863147 2.327089 3.806417 3.473634 4.691744 4.253522 0.000000 3.377128 7.952412 2.165948 2.746067 4.138830 3.422686 5.123961 4.714019 5.406913 1.120566 5.608580 6.733480 2.158856 6.897356 7.396566 2.640566 3.188471 3.478587 4.288102 4.506740 4.846593 2.522143 4.708019 4.279583 3.034965 3.915725 6.122629 5.079869 2.629520 0.000000 2.579722 7.357047 2.122321 2.860249 4.271706 2.853440 5.357936 4.330903 5.340253 1.106765 5.019081 6.667471 2.152397 6.418351 7.144001 2.824086 3.976168 3.068676 4.999800 4.311110 5.139520 3.221761 4.454105 4.712237 2.360144 2.901781 6.303335 5.661283 2.974565 1.789766 0.000000 6.894278 2.735979 5.128539 4.203211 4.926241 2.718893 4.744452 2.176778 3.444807 5.338303 1.099733 3.899778 6.754279 2.180419 3.445211 7.427534 8.420664 7.374206 9.253449 8.311237 9.205537 4.466088 4.983755 5.992232 2.502353 2.989129 5.512111 5.268763 6.074954 5.502573 4.680032 0.000000 2.128305 9.980915 2.675833 4.030203 4.878027 5.025770 6.266074 6.448129 6.948088 2.170489 7.522923 8.359120 1.116059 8.838183 9.218377 2.159324 2.638839 3.437410 4.042685 4.602059 4.846733 4.241266 5.137685 4.594657 4.994995 5.065204 7.008805 6.358043 2.341015 2.566437 3.068558 7.459828 0.000000 9.188255 4.566739 6.373820 4.959778 4.213556 4.745242 2.738496 3.437136 2.174315 7.415129 3.897405 1.097361 8.812520 3.418530 2.162781 9.914382 10.551809 10.518601 11.673720 11.643084 12.184097 4.966484 4.518003 4.878388 5.508461 5.268495 2.547319 2.978149 6.708624 7.421371 7.503158 4.997138 8.909649 0.000000 10.237105 2.605268 7.686476 6.284020 5.995720 5.469831 4.743145 3.944569 3.470280 8.456895 3.434862 2.192070 9.950503 2.169993 1.093766 10.878162 11.640180 11.191406 12.614314 12.200749 12.878552 6.306534 6.162291 6.890389 5.920676 5.919962 4.830972 5.056367 8.282311 8.456693 8.228692 4.340359 10.296002 2.516768 0.000000 0.991867 10.518457 3.877357 5.318708 6.170994 5.789933 7.643827 7.303217 8.066561 3.288953 8.149621 9.464990 2.017398 9.534508 10.137318 2.599919 3.677576 2.962782 4.721824 4.185966 4.932606 5.874399 6.027598 6.139867 5.677054 5.395593 8.323400 8.019801 3.893685 4.123792 3.473081 7.847794 2.435504 10.147296 11.226809 0.000000 4.027765 11.199076 4.575749 5.615589 6.644796 6.573038 7.799208 7.901392 8.424998 3.614246 8.857274 9.768442 2.763311 10.139657 10.561871 2.179433 1.097778 3.439827 2.177907 3.919621 3.442072 5.378656 7.157426 6.312359 6.252690 6.876415 8.650299 7.601851 4.346254 3.251718 4.368397 8.720825 2.396826 10.314097 11.609761 4.032450 0.000000 2.632114 9.553572 4.524567 5.581414 6.901453 5.530077 8.097807 6.974823 8.075914 3.275331 7.429186 9.374765 2.742792 8.829579 9.726344 2.173346 3.433572 1.095876 3.921900 2.184136 3.447633 5.893682 6.941229 7.190866 4.905357 5.335665 9.001651 8.391699 5.053262 3.735574 2.769226 6.828370 3.779386 10.246759 10.792123 2.784212 4.339951 0.000000 9.243557 0.989313 7.433085 6.364237 6.823778 4.963218 6.225503 3.945588 4.712973 7.687063 2.536125 4.409134 9.116851 1.986500 3.244373 9.728329 10.677667 9.591096 11.421271 10.411580 11.299039 6.507606 6.861459 7.900915 4.830658 5.213088 6.775910 6.683277 8.336896 7.762737 7.026644 2.370027 9.813783 5.367274 3.575970 10.187664 10.984962 9.027029 0.000000 5.814386 12.575049 6.759472 7.690199 8.896530 8.393077 9.936392 9.682274 10.365117 5.525811 10.415311 11.644920 4.736317 11.688366 12.267503 3.448637 2.178420 3.921933 1.095852 3.440260 2.179668 7.333295 9.438639 8.674763 7.814410 8.740868 10.872248 9.671351 6.719689 5.013201 5.945124 10.103934 4.729707 12.269686 13.289590 5.639012 2.505497 5.017707 12.236384 0.000000 4.956345 11.135178 6.730657 7.670368 9.096121 7.607463 10.178200 8.945396 10.087791 5.314600 9.233154 11.320735 4.729567 10.573613 11.558770 3.447457 3.917889 2.176611 3.439515 1.096025 2.179430 7.723587 9.282266 9.340630 6.786571 7.592364 11.160186 10.309419 7.204035 5.343204 4.894349 8.524706 5.566110 12.217830 12.584272 4.831433 5.015632 2.515670 10.513604 4.346588 0.000000 6.169011 12.550167 7.613543 8.537342 9.927880 8.824366 10.965463 10.131118 11.087950 6.180300 10.581517 12.332673 5.465074 11.883149 12.713419 3.937563 3.442708 3.444515 2.180903 2.182302 1.095789 8.320224 10.328862 9.953827 8.038605 9.037774 11.967040 10.858233 7.858749 5.846351 6.151772 10.023749 5.921579 13.119743 13.730280 5.951053 4.347454 4.354535 12.030775 2.512467 2.512475 0.000000 C18H21NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,19,20,17,18,7,12,5,15,6,11,10,9,16,8,4,14,13,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:42OONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s8;s9;s1s10;s2s11;s12s14;s13;s16;s16;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s11;s13;s12;s15;s1;s17;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6314678 0.1057161 0.0971356 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= 72135 LenC2= 11682 LenP2D= 36634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.147772978661 -902.279629105576 -0.131856126914 -902.481329940550 -0.201700834974 -902.497285428404 -0.015955487854 -902.505509960188 -0.008224531784 -902.506533978503 -0.001024018315 -902.506565414178 -0.000031435675 -902.506571445430 -0.000006031252 -902.506667021367 -0.000095575937 -902.506667084663 -0.000000063296 -902.506667313500 -0.000000228837 -902.506667464799 -0.000000151299 -902.506667471425 -0.000000006626 -902.506667471707 -0.000000000282 -902.506667471823 -0.000000000116 -902.506667471815 0.000000000008 -902.506667472 16 8.978923572369e+02 -5.148670708368e+03 1.824766809285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228820. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.70D+02 1.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.09D+02 2.56D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.39D-01 4.87D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.01D-04 9.19D-04. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.45D-08 9.84D-06. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.43D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 9.69D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 589 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.070 8.150 209.895 -7.386 18.993 146.156 387.645 19.362 406.677 -18.440 56.054 277.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3542.200S Wed Jul 5 00:02:17 2017 -18.78445 -18.75867 -13.97280 -9.96069 -9.95800 -9.92335 -9.91952 -9.91923 -9.91363 -9.91323 -9.91260 -9.91230 -9.90949 -9.90835 -9.89936 -9.89715 -9.89648 -9.89505 -9.89364 -9.89041 -9.88964 -0.96084 -0.92854 -0.82236 -0.78300 -0.77570 -0.72603 -0.70398 -0.69017 -0.68029 -0.66506 -0.64370 -0.63070 -0.57867 -0.55809 -0.55173 -0.54424 -0.53546 -0.52492 -0.49560 -0.47644 -0.47047 -0.45631 -0.44139 -0.43047 -0.42387 -0.41087 -0.39835 -0.39658 -0.38780 -0.37924 -0.37823 -0.37251 -0.37026 -0.36040 -0.35277 -0.34274 -0.34248 -0.33559 -0.32744 -0.32017 -0.31947 -0.31653 -0.30680 -0.30325 -0.28732 -0.27823 -0.27194 -0.26968 -0.26539 -0.23632 -0.23268 -0.21599 -0.21217 -0.18298 -0.16112 -0.04704 -0.04481 -0.03163 -0.01475 0.03805 0.04915 0.07085 0.08312 0.09210 0.09510 0.09777 0.09814 0.10416 0.10651 0.11835 0.12399 0.12585 0.13321 0.13617 0.13919 0.14572 0.15232 0.15668 0.16189 0.16636 0.17181 0.17331 0.18070 0.18522 0.18692 0.19163 0.19811 0.20358 0.21090 0.21961 0.22583 0.23076 0.23351 0.24628 0.24998 0.26003 0.26914 0.27243 0.27509 0.28045 0.28313 0.28761 0.29622 0.30481 0.31150 0.32359 0.32865 0.33285 0.33959 0.34622 0.34837 0.35643 0.35727 0.36236 0.36461 0.37025 0.37130 0.37752 0.38193 0.38983 0.39174 0.39658 0.40031 0.40215 0.40787 0.41854 0.42026 0.42279 0.42849 0.43204 0.43816 0.44157 0.45051 0.45995 0.46607 0.47749 0.48836 0.49170 0.50435 0.50916 0.51684 0.53144 0.53733 0.55334 0.56392 0.57746 0.59449 0.59881 0.61428 0.61875 0.62453 0.63998 0.65000 0.65286 0.69873 0.70248 0.71095 0.71753 0.73770 0.74685 0.76168 0.76936 0.77535 0.80017 0.81521 0.83999 0.85341 0.86380 0.88407 0.90321 0.90887 0.92200 0.92743 0.92995 0.94271 0.95548 0.96833 0.97387 0.99783 1.00585 1.02709 1.03401 1.04937 1.05234 1.06562 1.07034 1.08749 1.09192 1.10238 1.11340 1.12967 1.16042 1.16478 1.19576 1.19779 1.21281 1.22061 1.23442 1.25491 1.31253 1.31679 1.32662 1.35252 1.43503 1.44784 1.48730 1.52153 1.61685 1.70117 1.72643 22.30656 22.33525 22.51234 22.53170 22.54964 22.56311 22.59256 22.60475 22.62809 22.65076 22.65320 22.67743 22.67964 22.70072 22.71528 22.73772 22.77195 22.80502 31.55938 41.51482 41.52640 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.430382 -0.439552 -0.313959 -0.023148 -0.478093 -0.574485 -0.562435 0.339457 0.291263 -0.344620 -0.582023 -0.380008 -0.255638 0.290333 -0.379900 0.417314 -0.441671 -0.389680 -0.219626 -0.224603 -0.240244 0.193428 0.233363 0.187125 0.221324 0.245703 0.223148 0.215987 0.242969 0.191841 0.228714 0.224105 0.177311 0.231753 0.249042 0.339514 0.232256 0.269166 0.350449 0.227155 0.227223 0.230122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.090868 -0.089103 -0.070990 0.170280 -0.057604 -0.107458 -0.123299 0.339457 0.291263 0.075935 -0.357918 -0.148254 -0.078326 0.290333 -0.130858 0.417314 -0.209415 -0.120515 0.007528 0.002620 -0.010123 0.00000 1.47034924e+00 -1.78813118e-01 -5.25874738e-01 2.55070226e+02 8.15039788e+00 2.09895437e+02 -7.38612811e+00 1.89932198e+01 1.46155738e+02 -0.0008 -0.0007 -0.0004 0.9171 4.8549 7.5971 17.7102 29.6598 33.9233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1381 29.4648 33.8996 45.8858 65.5247 100.2678 111.7138 140.5169 178.4377 203.3080 205.6207 223.3413 238.4551 277.7687 320.4165 326.3124 344.8637 354.8100 365.6242 398.6522 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