Gaussian 09 GINC-KIMIK2025 CBGUSER 000102955 EM64L-G09RevD.01 30-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 310.1962999999998 0 1 AuxInfo=1/0/N:22,24,23,21,20,15,17,19,18,11,10,16,12,8,7,9,14,13,6,3,2,5,4,1/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OOOO1O1NC3C3C3C3C3C3C3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s1s9;s4s7s10;s5s8s11;;s2s8;s1s15;s3s15;s12s16;s10;s11;s18;s20;s21s23;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s6;s6;s23;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30056.inp" -scrdir="/scratch/" chk=000102955.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 000102955 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 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 15 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 12 17 16 40 18 41 13 14 9 36 37 8 9 13 14 16 12 11 13 20 14 21 19 17 18 25 26 19 27 28 22 29 30 23 31 24 32 33 34 35 24 38 39 1.3639 1.4254 1.3633 0.9724 1.425 0.9723 1.2246 1.2247 1.4157 1.0119 1.0097 1.3965 1.4 1.4772 1.4772 1.4001 1.3953 1.3964 1.4772 1.3999 1.4771 1.4001 1.3934 1.5246 1.5296 1.0978 1.097 1.3952 1.0978 1.0957 1.5226 1.0961 1.0876 1.3952 1.0867 1.3951 1.0867 1.0953 1.0955 1.0942 1.3934 1.0862 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 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 12 16 18 9 9 36 8 8 9 7 7 14 6 6 7 11 11 13 10 10 14 1 1 9 4 4 7 5 5 8 17 17 17 18 18 25 2 2 8 1 1 1 15 15 27 3 3 3 15 15 22 12 12 16 10 10 23 11 11 24 18 18 18 33 33 34 20 20 24 21 21 23 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 17 40 41 36 37 37 9 13 13 14 16 16 7 12 12 13 20 20 14 21 21 9 19 19 7 10 10 8 11 11 18 25 26 25 26 26 8 19 19 15 27 28 27 28 28 15 22 29 22 29 29 16 30 30 23 31 31 24 32 32 33 34 35 34 35 35 24 38 38 23 39 39 116.9696 109.6524 107.6012 119.4725 121.0794 119.4451 119.9185 120.4798 119.6017 120.4781 119.9192 119.6026 122.5454 117.4734 119.9812 120.4751 119.9194 119.6055 120.4855 119.9109 119.6036 121.1471 118.7566 120.0963 122.457 118.5025 119.0405 121.7423 119.2167 119.0409 112.4028 108.2799 109.2668 110.0813 110.3326 106.2699 122.8358 117.1938 119.9704 108.7994 110.7354 108.6238 109.4745 110.4758 108.727 110.0463 108.737 107.6681 111.5509 109.4872 109.2642 120.1143 119.8745 120.0083 119.9858 121.493 118.5211 119.9829 121.4305 118.5866 110.5338 110.9176 111.3214 106.6835 108.4917 108.7438 120.0951 119.9442 119.9607 120.1058 119.9437 119.9504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 40 40 41 41 41 36 36 37 37 9 9 13 13 8 8 13 13 8 8 9 9 7 7 16 16 7 7 14 14 6 6 7 7 13 13 20 20 11 11 20 20 11 11 13 13 10 10 21 21 10 10 14 14 1 1 9 9 18 18 18 25 25 25 26 26 26 17 17 17 25 25 25 26 26 26 2 2 8 8 3 3 3 15 15 15 29 29 29 10 10 31 31 11 11 32 32 20 20 38 38 1 1 1 1 1 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 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 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 12 12 17 17 17 16 16 18 18 18 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 11 11 11 11 13 13 13 13 20 20 20 20 14 14 14 14 21 21 21 21 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 19 15 27 28 8 19 15 22 29 7 12 7 12 14 16 14 16 6 12 6 12 4 10 4 10 5 11 5 11 2 19 2 19 1 19 1 19 14 21 14 21 4 7 4 7 23 31 23 31 5 8 5 8 24 32 24 32 16 30 16 30 1 27 28 1 27 28 1 27 28 3 22 29 3 22 29 3 22 29 12 30 12 30 33 34 35 33 34 35 33 34 35 24 38 24 38 23 39 23 39 21 39 21 39 -119.9495 60.002 151.0717 30.7111 -88.6193 179.9111 -0.0756 178.3586 -59.1841 59.0893 -179.6508 0.3994 -0.2816 179.7686 -179.9659 0.0099 -0.0121 179.9637 -179.9535 -0.005 0.0923 -179.9591 179.9575 -0.0193 -0.0886 179.9346 -179.9883 0.0397 0.0358 -179.9362 -179.998 -0.0117 -0.022 179.9643 -0.0962 179.9529 179.9527 0.0017 0.0047 -179.9654 179.9826 0.0125 -179.9546 0.0231 0.0675 -179.9548 -0.0026 -179.9937 179.9755 -0.0157 179.9913 -0.0359 -0.0385 179.9343 -0.0158 179.9889 -179.9861 0.0186 -179.9556 0.6514 -0.0035 -179.3965 -179.2983 -58.1619 61.5441 58.879 -179.9846 -60.2785 -56.4631 64.6733 -175.6207 -61.3751 177.8444 56.7779 59.4171 -61.3634 177.5701 176.3912 55.6107 -65.4558 179.9956 -0.6123 0.0085 179.4007 58.6428 -59.4794 179.291 -179.8147 62.0632 -59.1664 -58.6183 -176.7404 62.0299 -0.004 -179.993 179.9874 -0.0015 0.0092 -179.9921 -179.9954 0.0033 0.0007 -179.998 179.9897 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 12807 LenP2D= 40161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00390 0.00469 0.00513 0.01052 0.01349 0.01367 0.01493 0.01623 0.01645 0.01746 0.01776 0.01842 0.01874 0.01917 0.02055 0.02108 0.02119 0.02120 0.02122 0.02126 0.02156 0.02157 0.02161 0.02166 0.02175 0.02422 0.03695 0.04012 0.04349 0.04496 0.04919 0.05026 0.05533 0.05590 0.05595 0.05644 0.06448 0.07540 0.08155 0.11135 0.12113 0.13365 0.14445 0.15551 0.15959 0.15997 0.16000 0.16000 0.16001 0.16003 0.16017 0.16040 0.16068 0.16402 0.16853 0.19550 0.21728 0.21873 0.22001 0.22486 0.22674 0.24045 0.24161 0.24511 0.24966 0.24990 0.25000 0.25013 0.25015 0.25324 0.25772 0.28402 0.29764 0.30076 0.30520 0.31869 0.32826 0.33699 0.33919 0.33953 0.34024 0.34102 0.34184 0.34207 0.34300 0.34374 0.34784 0.35047 0.35195 0.35200 0.35255 0.35294 0.36681 0.39865 0.40915 0.41833 0.41905 0.42493 0.43299 0.43821 0.44826 0.45528 0.45619 0.45717 0.45989 0.46069 0.46389 0.46500 0.49104 0.50164 0.52594 0.52783 0.52994 0.70579 0.84358 0.92758 RFO step: Lambda=-7.64702224D-08. 1 2 3 0.00101508 0.00000148 0.00000000 0.00000036 0.00000009 0.00000009 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 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 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 2.63667 2.79633 2.64063 1.87547 2.80120 1.87128 2.44910 2.41015 2.59082 1.92384 1.95382 2.74689 2.71316 2.78093 2.81061 2.68203 2.72869 2.68547 2.80562 2.68218 2.83662 2.67917 2.63295 2.88923 2.90738 2.08887 2.08960 2.69648 2.09754 2.08789 2.90454 2.10509 2.07097 2.65871 2.06771 2.66011 2.06827 2.09159 2.08754 2.08904 2.68366 2.07020 2.07034 2.05920 1.92060 1.90693 2.07562 2.02474 2.18280 2.10785 2.11170 2.06364 2.10509 2.06230 2.11579 2.15295 2.06105 2.06919 2.10668 2.09294 2.08357 2.12473 2.08617 2.07228 1.98644 2.18853 2.10821 2.13262 2.07951 2.07106 2.15549 2.08058 2.04711 1.94320 1.90798 1.91381 1.90447 1.90659 1.88692 2.09814 2.07042 2.11462 1.86719 1.89922 1.91710 1.94290 1.92822 1.90861 1.83717 1.94418 1.90109 1.96466 1.90554 1.90917 2.10416 2.10070 2.07831 2.09755 2.05996 2.12567 2.10067 2.05556 2.12695 1.94105 1.92587 1.93692 1.88992 1.87550 1.89279 2.09371 2.09557 2.09390 2.09532 2.09488 2.09299 -3.13050 0.00961 -3.13555 1.04666 -1.04221 -3.12912 0.01372 -3.01035 -0.87609 1.23130 3.13804 -0.00501 0.00335 -3.13970 -3.13757 0.00377 0.00421 -3.13763 -3.14009 0.00296 0.00132 -3.13882 3.13951 -0.00187 -0.00190 3.13991 3.13539 -0.00408 -0.00594 3.13777 3.13616 -0.00671 -0.00569 3.13463 -0.00709 3.13591 3.13312 -0.00706 0.00047 -3.14064 3.14110 -0.00001 3.14132 -0.00048 0.00069 -3.14112 0.00003 -3.14131 3.14068 -0.00067 -3.13780 0.00177 0.00332 -3.14029 -0.00012 3.14153 -3.14125 0.00040 -3.13571 0.00884 0.00430 -3.13433 -3.09296 -1.02011 1.10403 1.08479 -3.12555 -1.00141 -0.98098 1.09187 -3.06718 -0.96208 -3.08307 1.07642 1.14542 -0.97557 -3.09926 -3.07828 1.08391 -1.03978 -3.14007 -0.00140 0.00279 3.14145 1.09045 -1.00725 -3.10585 -3.13382 1.05166 -1.04693 -1.01219 -3.10989 1.07470 0.00008 3.14154 3.14141 -0.00032 0.00024 -3.14108 -3.14142 0.00045 -0.00021 3.14110 3.14152 -0.00035 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 -0.00005 -0.00005 0.00004 0.00004 -0.00052 -0.00035 -0.00050 -0.00033 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00008 -0.00012 -0.00024 0.00192 0.00188 0.00177 0.00174 0.00171 0.00160 0.00170 0.00167 0.00156 0.00102 0.00102 0.00084 0.00123 0.00123 0.00106 0.00132 0.00132 0.00115 0.00001 0.00013 0.00003 0.00015 0.00031 0.00029 0.00030 0.00025 0.00023 0.00024 0.00032 0.00030 0.00031 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00012 0.00003 0.00002 0.00002 0.00005 0.00003 0.00004 0.00004 -0.00001 0.00002 0.00002 0.00003 0.00006 -0.00008 0.00001 0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00004 0.00005 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00017 0.00000 -0.00009 0.00006 -0.00013 0.00007 0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00028 0.00029 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00012 0.00017 -0.00015 0.00009 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00006 -0.00004 0.00013 -0.00009 0.00004 -0.00010 -0.00015 0.00004 -0.00004 0.00014 -0.00007 0.00007 0.00001 0.00010 -0.00010 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00176 -0.00191 0.00107 0.00116 0.00123 0.00019 0.00021 0.00035 0.00044 0.00053 0.00020 0.00023 -0.00039 -0.00036 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00008 -0.00009 -0.00029 -0.00004 -0.00024 0.00074 0.00017 0.00076 0.00019 0.00009 0.00007 0.00006 0.00005 -0.00009 0.00005 -0.00006 0.00009 -0.00015 -0.00012 -0.00003 0.00000 0.00015 0.00035 0.00003 0.00023 -0.00003 -0.00005 0.00009 0.00008 -0.00066 -0.00011 -0.00068 -0.00014 0.00003 0.00000 0.00006 0.00003 0.00010 0.00000 -0.00006 -0.00016 0.00152 0.00146 0.00131 0.00139 0.00133 0.00117 0.00135 0.00129 0.00113 0.00085 0.00082 0.00069 0.00104 0.00101 0.00088 0.00112 0.00109 0.00096 -0.00004 0.00006 -0.00002 0.00008 0.00034 0.00031 0.00032 0.00027 0.00024 0.00025 0.00032 0.00029 0.00030 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 2.63679 2.79636 2.64065 1.87549 2.80125 1.87131 2.44914 2.41020 2.59080 1.92386 1.95384 2.74692 2.71321 2.78085 2.81062 2.68203 2.72866 2.68548 2.80557 2.68219 2.83663 2.67918 2.63299 2.88922 2.90736 2.08886 2.08964 2.69652 2.09757 2.08789 2.90453 2.10512 2.07094 2.65873 2.06771 2.66012 2.06827 2.09160 2.08757 2.08904 2.68369 2.07021 2.07035 2.05937 1.92059 1.90684 2.07569 2.02461 2.18287 2.10788 2.11169 2.06362 2.10511 2.06227 2.11581 2.15299 2.06102 2.06918 2.10668 2.09295 2.08356 2.12475 2.08616 2.07228 1.98616 2.18881 2.10821 2.13260 2.07950 2.07108 2.15553 2.08060 2.04706 1.94307 1.90814 1.91366 1.90455 1.90659 1.88694 2.09809 2.07046 2.11464 1.86725 1.89918 1.91723 1.94281 1.92825 1.90852 1.83702 1.94422 1.90105 1.96480 1.90547 1.90924 2.10417 2.10080 2.07821 2.09755 2.05992 2.12571 2.10068 2.05551 2.12699 1.94105 1.92586 1.93691 1.88995 1.87549 1.89279 2.09371 2.09559 2.09389 2.09532 2.09490 2.09297 -3.13226 0.00769 -3.13448 1.04782 -1.04098 -3.12893 0.01393 -3.01001 -0.87565 1.23183 3.13824 -0.00477 0.00295 -3.14006 -3.13759 0.00373 0.00424 -3.13762 -3.14009 0.00293 0.00127 -3.13890 3.13942 -0.00216 -0.00194 3.13967 3.13613 -0.00391 -0.00518 3.13796 3.13625 -0.00664 -0.00562 3.13467 -0.00718 3.13596 3.13306 -0.00698 0.00032 -3.14077 3.14108 -0.00001 3.14148 -0.00013 0.00072 -3.14089 0.00000 -3.14136 3.14077 -0.00059 -3.13845 0.00166 0.00264 -3.14043 -0.00009 3.14154 -3.14119 0.00044 -3.13561 0.00885 0.00424 -3.13449 -3.09143 -1.01864 1.10534 1.08618 -3.12422 -1.00024 -0.97963 1.09316 -3.06604 -0.96123 -3.08225 1.07711 1.14646 -0.97456 -3.09839 -3.07717 1.08500 -1.03882 -3.14010 -0.00134 0.00277 3.14153 1.09079 -1.00694 -3.10552 -3.13355 1.05191 -1.04668 -1.01187 -3.10960 1.07500 0.00010 3.14154 3.14145 -0.00029 0.00019 -3.14112 -3.14143 0.00044 -0.00020 3.14111 3.14154 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.004945 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 15 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 12 17 16 40 18 41 13 14 9 36 37 8 9 13 14 16 12 11 13 20 14 21 19 17 18 25 26 19 27 28 22 29 30 23 31 24 32 33 34 35 24 38 39 1.3953 1.4798 1.3974 0.9925 1.4823 0.9902 1.296 1.2754 1.371 1.0181 1.0339 1.4536 1.4357 1.4716 1.4873 1.4193 1.444 1.4211 1.4847 1.4194 1.5011 1.4178 1.3933 1.5289 1.5385 1.1054 1.1058 1.4269 1.11 1.1049 1.537 1.114 1.0959 1.4069 1.0942 1.4077 1.0945 1.1068 1.1047 1.1055 1.4201 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 18 9 9 36 8 8 9 7 7 14 6 6 7 11 11 13 10 10 14 1 1 9 4 4 7 5 5 8 17 17 17 18 18 25 2 2 8 1 1 1 15 15 27 3 3 3 15 15 22 12 12 16 10 10 23 11 11 24 18 18 18 33 33 34 20 20 24 21 21 23 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 17 40 41 36 37 37 9 13 13 14 16 16 7 12 12 13 20 20 14 21 21 9 19 19 7 10 10 8 11 11 18 25 26 25 26 26 8 19 19 15 27 28 27 28 28 15 22 29 22 29 29 16 30 30 23 31 31 24 32 32 33 34 35 34 35 35 24 38 38 23 39 39 117.9834 110.0422 109.2591 118.9245 116.0091 125.065 120.7708 120.9913 118.2379 120.6129 118.1612 121.2259 123.355 118.0892 118.5557 120.7039 119.9165 119.3795 121.7383 119.5288 118.7329 113.8149 125.3933 120.7918 122.1904 119.1469 118.6627 123.5007 119.2087 117.2905 111.337 109.319 109.6532 109.1178 109.2393 108.1123 120.2146 118.6265 121.1589 106.9821 108.8175 109.8415 111.3199 110.4786 109.3555 105.2621 111.3935 108.9244 112.5667 109.1794 109.3874 120.5597 120.3615 119.0785 120.181 118.0271 121.7919 120.3596 117.7751 121.8652 111.2141 110.3442 110.9774 108.2846 107.4583 108.4488 119.9609 120.0672 119.9719 120.0531 120.0276 119.9193 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 40 40 41 41 41 36 36 37 37 9 9 13 13 8 8 13 13 8 8 9 9 7 7 16 16 7 7 14 14 6 6 7 7 13 13 20 20 11 11 20 20 11 11 13 13 10 10 21 21 10 10 14 14 1 1 9 9 18 18 18 25 25 25 26 26 26 17 17 17 25 25 25 26 26 26 2 2 8 8 3 3 3 15 15 15 29 29 29 10 10 31 31 11 11 32 32 20 20 38 1 1 1 1 1 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 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 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 12 12 17 17 17 16 16 18 18 18 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 11 11 11 11 13 13 13 13 20 20 20 20 14 14 14 14 21 21 21 21 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 19 15 27 28 8 19 15 22 29 7 12 7 12 14 16 14 16 6 12 6 12 4 10 4 10 5 11 5 11 2 19 2 19 1 19 1 19 14 21 14 21 4 7 4 7 23 31 23 31 5 8 5 8 24 32 24 32 16 30 16 30 1 27 28 1 27 28 1 27 28 3 22 29 3 22 29 3 22 29 12 30 12 30 33 34 35 33 34 35 33 34 35 24 38 24 38 23 39 23 39 21 39 21 -179.3644 0.5504 -179.6539 59.9693 -59.714 -179.2853 0.7861 -172.4804 -50.1961 70.5482 179.7963 -0.2869 0.1917 -179.8915 -179.7696 0.2159 0.2413 -179.7732 -179.9138 0.1697 0.0755 -179.8409 179.8805 -0.107 -0.1089 179.9037 179.6448 -0.2339 -0.3403 179.7811 179.6888 -0.3845 -0.3258 179.6009 -0.4063 179.6745 179.5145 -0.4047 0.0271 -179.9457 179.9719 -0.0008 179.9846 -0.0275 0.0395 -179.9727 0.002 -179.9837 179.9475 -0.0381 -179.7826 0.1015 0.1904 -179.9255 -0.0069 179.9967 -179.9805 0.0231 -179.6631 0.5068 0.2463 -179.5839 -177.2133 -58.4478 63.2563 62.1539 -179.0806 -57.3765 -56.2058 62.5597 -175.7362 -55.1232 -176.6469 61.6745 65.6277 -55.896 -177.5746 -176.3727 62.1037 -59.575 -179.9125 -0.0801 0.1596 179.992 62.478 -57.7112 -177.9518 -179.5548 60.2559 -59.9847 -57.9944 -178.1837 61.5757 0.0046 179.9967 179.9897 -0.0182 0.0135 -179.9707 -179.9903 0.0256 -0.0123 179.9719 179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1962999999998 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4.220841 5.065546 6.621406 4.992637 5.208166 6.265961 2.449866 2.835454 7.468162 3.801438 4.336187 11.048608 6.604544 9.928632 12.420634 7.605656 1.406928 2.449613 13.598671 0.000000 8.890365 6.654061 12.608742 5.065303 4.215541 7.202921 5.192550 5.003267 6.588634 2.829712 2.451316 7.606229 4.314300 3.812168 11.304950 6.296912 10.056632 12.585263 7.481322 2.447834 1.407670 13.861774 1.420134 0.000000 2.669435 7.120765 2.674082 7.241613 9.037389 4.692400 6.242511 6.815924 4.875518 8.682604 9.099172 3.990825 7.294162 8.292835 1.105384 6.175387 2.162792 2.168616 4.795525 9.769996 10.499117 2.764967 11.074979 11.404776 0.000000 2.625031 7.136610 3.372433 7.160584 9.021611 4.609920 6.192541 6.788439 4.818774 8.622835 9.054881 3.960584 7.228729 8.264625 1.105771 6.171832 2.167373 2.170473 4.797059 9.700526 10.456411 2.816309 11.009745 11.351591 1.790135 0.000000 2.116906 4.890977 3.184113 6.854390 7.091273 4.622340 5.120910 5.190930 4.077672 7.627000 7.677092 2.745657 6.461812 6.591708 2.191716 4.211672 1.109971 2.789886 2.854308 8.910464 8.997516 4.242744 10.059417 10.097891 3.097714 2.543877 0.000000 2.126088 4.891253 2.481197 6.882532 7.111710 4.643255 5.144356 5.210207 4.098083 7.655915 7.703987 2.757532 6.489376 6.614108 2.177221 4.219915 1.104865 2.813701 2.855868 8.941642 9.025294 4.217518 10.091291 10.128231 2.489766 3.088277 1.807116 0.000000 4.108309 7.286351 2.123513 9.082103 9.627215 6.621149 7.596894 7.757084 6.406862 10.119823 10.243040 5.158130 8.869558 9.165402 2.175789 6.744450 2.787236 1.113964 5.372794 11.354818 11.574751 2.177170 12.557791 12.657889 3.087175 2.496424 2.582697 3.199696 0.000000 2.762027 2.642709 4.531006 6.182780 5.011155 4.577152 3.940072 3.460615 3.463447 6.280040 6.000675 2.164687 5.411368 4.712612 4.103186 2.181079 2.583077 4.774543 1.095909 7.673471 7.216526 6.283833 8.646758 8.446450 4.615582 4.645119 2.361048 2.341289 4.712126 0.000000 7.405863 7.331289 11.478276 2.448494 5.811625 5.029315 4.144919 4.957251 5.075936 2.161318 3.436698 6.462382 2.681978 4.711926 9.729405 6.347676 8.820317 11.194817 6.986229 1.094183 3.921516 12.220667 2.190604 3.452155 9.662083 9.582851 9.081391 9.113070 11.423025 8.080944 0.000000 8.392511 5.074463 11.695314 5.805708 2.435555 7.328444 4.938697 4.147864 6.358855 3.430574 2.157338 7.009727 4.680776 2.672132 10.720416 5.128182 9.319871 11.827694 6.496659 3.921811 1.094479 13.224741 3.454309 2.192287 10.934714 10.902093 9.232443 9.258205 11.808093 7.296252 5.015287 0.000000 5.920392 9.531584 2.791975 10.821863 11.871334 8.250264 9.600824 9.906766 8.296402 12.123322 12.367495 7.157744 10.785234 11.353703 3.522127 8.949258 4.722796 2.195144 7.538963 13.290825 13.733497 1.106822 14.558923 14.763482 3.788347 3.822248 4.917671 4.914084 2.518573 6.908789 13.243339 14.021569 0.000000 5.125192 9.247106 2.740586 9.757245 11.393851 7.188357 8.781184 9.270161 7.416100 11.241641 11.624786 6.446339 9.850080 10.743294 2.817571 8.479753 4.211327 2.182503 7.063571 12.327891 13.017930 1.104676 13.638384 13.956343 2.569175 3.194981 4.784762 4.386031 3.098494 6.627440 12.192455 13.404330 1.792363 0.000000 5.136244 9.335506 3.454851 9.725399 11.453611 7.155904 8.793444 9.310594 7.418053 11.243064 11.648203 6.475123 9.842505 10.786242 2.825468 8.544394 4.256107 2.191134 7.127218 12.315033 13.044929 1.105471 13.632660 13.969125 3.119995 2.633185 4.500202 4.800673 2.537486 6.716282 12.163309 13.445333 1.783616 1.793120 0.000000 2.241382 6.142967 6.098447 3.532340 7.007563 1.018053 3.377377 4.577108 2.065479 5.390840 6.197360 2.571930 3.907596 5.906561 3.996874 4.776033 3.638520 5.532411 3.960484 6.251020 7.595189 6.336730 7.630692 8.219993 3.858497 3.768281 4.238356 4.253154 5.943039 4.664836 5.979317 8.292356 7.404135 6.286002 6.241394 0.000000 3.687604 6.186664 7.750364 1.762800 6.325432 1.033916 2.627708 4.071046 2.047391 3.911795 4.973778 3.335412 2.471800 5.090838 5.758617 4.800696 5.166289 7.281780 4.508465 4.559860 6.290564 8.150103 5.962269 6.706292 5.628744 5.540999 5.634114 5.657198 7.627722 5.467686 4.187031 7.130137 9.209665 8.091329 8.048325 1.820670 0.000000 9.551444 8.321050 13.518269 4.875727 6.135965 7.391074 5.966163 6.277320 7.172752 3.443282 3.930950 8.433458 4.679263 5.431619 11.944186 7.681602 10.881643 13.348940 8.645548 2.173475 3.440839 14.480719 1.095502 2.184340 11.933818 11.862958 11.038976 11.072016 13.507219 9.698815 2.532311 4.362808 15.463873 14.492512 14.477815 8.380699 6.638481 0.000000 9.951834 7.429770 13.611048 6.136540 4.867075 8.298462 6.261314 5.975419 7.667901 3.925285 3.443717 8.649557 5.409857 4.684791 12.361970 7.210231 11.088221 13.619638 8.451770 3.439044 2.173778 14.916258 2.183833 1.095574 12.471980 12.420665 11.101474 11.132002 13.672119 9.381612 4.360519 2.533785 15.803941 15.019249 15.035337 9.315471 7.794838 2.513870 0.000000 4.831983 0.992457 6.430306 6.860036 3.605815 6.006068 4.436449 3.266681 4.671747 6.133876 5.369588 3.831273 5.771572 3.877762 6.312786 1.971837 4.799546 6.855680 2.442235 7.540807 6.275684 8.386224 8.200750 7.646403 6.803283 6.838406 4.449418 4.434876 6.678336 2.218911 8.215425 6.040898 8.906050 8.752076 8.858314 6.382308 6.688417 9.295438 8.417942 0.000000 5.155480 7.797988 0.990240 10.149518 10.270275 7.722164 8.539525 8.562113 7.416817 11.062352 11.085429 6.100872 9.864507 9.923076 3.275617 7.437702 3.760917 2.036225 6.121064 12.336995 12.380433 2.612314 13.500778 13.520377 3.539899 4.149284 3.994755 3.410672 2.457260 5.313882 12.458974 12.535176 2.496804 2.907952 3.649973 7.074192 8.737923 14.476497 14.509303 7.075437 0.000000 0.6125517 0.0976529 0.0848275 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= 255 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 12607 LenP2D= 39458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.24D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.12126725905 -1125.16931310069 -0.048045841639 -1124.60527006794 0.564043032749 -1125.38088408268 -0.775614014740 -1125.26114261759 0.119741465094 -1125.43887124928 -0.177728631690 -1125.53560003831 -0.096728789028 -1125.55195012998 -0.016350091677 -1125.55488219890 -0.002932068911 -1125.55533357303 -0.000451374131 -1125.55534662055 -0.000013047525 -1125.55535017876 -0.000003558206 -1125.55533088928 0.000019289474 -1125.55533085962 0.000000029668 -1125.55533111558 -0.000000255959 -1125.55533119414 -0.000000078560 -1125.55533123690 -0.000000042761 -1125.55533124038 -0.000000003480 -1125.55533124049 -0.000000000111 -1125.55533124056 -0.000000000067 -1125.55533124054 0.000000000016 -1125.55533124 21 1.121998984093e+03 -6.564594978669e+03 2.350076622062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17322706e+00 6.62488046e-01 8.28032752e-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 8 8 8 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 -0.000573820 0.034106016 -0.023647610 0.023687926 -0.017381441 0.005623596 0.004299639 -0.028570710 -0.020122069 -0.019248546 0.082673991 -0.009534058 0.020190993 -0.068105110 0.008774049 -0.004508640 -0.024212701 0.002559960 0.011487287 0.016091977 0.000187868 0.019979645 -0.018349029 0.005131331 -0.013858170 0.066795720 -0.010265952 -0.005009848 0.003155070 -0.001239443 -0.000857761 -0.003331152 0.000127039 0.000717266 -0.038056499 0.002448900 0.011835704 -0.063219884 0.006919084 -0.014279854 0.040899056 -0.005633095 -0.000450050 -0.007312712 -0.005262841 -0.007771162 0.001476642 -0.001295470 -0.022547574 -0.008521995 0.014937655 0.004019959 0.022636307 0.000441688 -0.005791693 0.010335339 -0.001586239 0.005869373 0.011973322 0.000283592 0.009461241 -0.007309260 0.002301198 -0.001018495 0.006361481 0.000863490 0.003248385 0.012175333 -0.000223801 0.008490989 -0.008809021 0.002269746 -0.004844940 -0.000599470 -0.004500889 0.001311090 0.005101871 0.004129382 0.004798057 -0.001148333 0.006667688 -0.005887232 -0.006285051 0.001832738 0.008276187 0.004991010 0.010704941 -0.005774976 -0.003206260 -0.001042747 -0.006741289 0.003286960 -0.001540115 -0.004887279 -0.006318313 -0.000478528 -0.005008936 0.000250866 0.006818903 -0.000606714 -0.000127414 -0.006452099 0.000696214 0.007213112 0.001898550 -0.006658787 -0.004885847 -0.002218841 0.013258387 0.001728599 0.002063732 0.004302660 0.004732998 0.000450438 0.005896580 -0.002079312 0.001266612 -0.013294837 -0.011120329 -0.001853242 -0.012206979 -0.007035827 0.008194859 0.082673991 0.016720981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.59481187763 -1125.59483028595 -0.000018408316 -1125.59483018827 0.000000097676 -1125.59483031933 -0.000000131059 -1125.59483037640 -0.000000057068 -1125.59483038489 -0.000000008484 -1125.59483038634 -0.000000001459 -1125.59483038665 -0.000000000301 -1125.59483038671 -0.000000000068 -1125.59483038665 0.000000000061 -1125.59483039 10 1.120268173815e+03 -6.493246688538e+03 2.315596795094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V -18.817589 -18.798290 -18.776503 -18.743995 -18.728325 -14.008094 -9.986501 -9.982609 -9.979518 -9.976138 -9.972135 -9.970570 -9.967864 -9.928160 -9.923337 -9.920474 -9.918484 -9.916352 -9.914456 -9.910984 -9.910692 -9.909489 -9.905749 -9.903702 -0.994457 -0.980677 -0.943087 -0.934171 -0.922310 -0.850425 -0.787670 -0.776184 -0.745657 -0.721749 -0.693605 -0.682155 -0.680226 -0.669071 -0.624337 -0.596907 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85939 0.94034 0.91013 0.96644 1.17231 1.29782 0.17007 0.37501 0.46351 1.13236 0.85932 0.95742 0.89906 1.13838 1.00904 1.29202 0.31729 0.25393 0.50638 1.13236 0.85949 0.94306 0.92673 1.11868 1.11867 1.19616 0.36519 0.36504 0.44780 1.13249 0.85924 0.96375 0.88653 1.32375 1.03924 1.01399 0.45816 0.23540 0.39636 1.13255 0.85912 0.97760 0.86658 1.33782 1.05848 0.96244 0.41311 0.22490 0.35225 1.15909 0.83126 0.82155 0.76943 1.02901 0.97160 1.14156 0.22489 0.19725 0.50212 1.17423 0.81381 0.73744 0.49546 0.89138 0.90161 0.84125 -0.08377 -0.25166 0.25421 1.17426 0.81378 0.73950 0.51208 0.90064 0.89511 0.83253 -0.04038 -0.29691 0.23624 1.17435 0.81381 0.75968 0.39258 0.93669 0.85259 0.79174 0.04074 0.02140 0.18131 1.17434 0.81370 0.75171 0.48794 0.91216 0.92152 0.78013 -0.06070 -0.26731 0.21772 1.17436 0.81369 0.75208 0.50230 0.92238 0.91222 0.76948 -0.04211 -0.27164 0.21511 1.17437 0.81387 0.77148 0.29421 0.78704 0.93248 0.83309 -0.07719 0.04101 0.19448 1.17453 0.81363 0.77978 0.38560 0.94033 0.84757 0.70954 0.20348 0.08544 0.18786 1.17453 0.81366 0.77973 0.38901 0.92290 0.86220 0.71204 0.29643 0.07931 0.18934 1.17425 0.81414 0.72616 0.62684 0.85150 0.88817 0.93978 0.04004 0.14082 0.20793 1.17441 0.81379 0.76644 0.37914 0.95169 0.77342 0.80655 0.03566 -0.01284 0.18110 1.17441 0.81411 0.74663 0.63484 0.74442 0.86839 0.97024 0.01872 0.11411 0.20070 1.17449 0.81416 0.74455 0.53437 0.89754 0.78697 0.84011 0.07202 0.07288 0.08954 1.17422 0.81405 0.73603 0.57444 0.91643 0.91316 0.83962 0.10002 0.19892 0.30895 1.17438 0.81397 0.75512 0.55658 0.91581 0.95799 0.73655 0.04086 0.21104 0.22019 1.17438 0.81396 0.75512 0.56165 0.91222 0.96355 0.73489 0.05484 0.19836 0.21652 1.17424 0.81432 0.72628 0.68973 0.88127 0.90244 0.93098 0.15829 0.19025 0.24245 1.17442 0.81412 0.75590 0.53706 0.93508 0.91965 0.74674 0.08674 0.02282 0.24087 1.17443 0.81411 0.75650 0.53802 0.94341 0.91275 0.74366 0.14031 -0.02997 0.23741 0.50946 0.26289 0.51021 0.27659 0.51430 0.28372 0.51107 0.22951 0.51669 0.29444 0.51339 0.23671 0.51049 0.20090 0.50947 0.19949 0.50983 0.27779 0.50724 0.25811 0.50773 0.27065 0.48846 0.18071 0.45853 0.15470 0.51575 0.25063 0.51567 0.25046 0.48632 0.16059 0.48863 0.16473 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 O O O 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 -0.287321 -0.365207 -0.473189 -0.308895 -0.184860 -0.647762 0.226024 0.233142 0.035091 0.268792 0.252116 0.235159 -0.127755 -0.219153 -0.409631 0.130632 -0.286570 -0.026626 -0.575846 -0.382493 -0.385501 -0.710241 -0.233401 -0.230636 0.227653 0.213199 0.201981 0.259417 0.188874 0.249899 0.288602 0.291040 0.212385 0.234646 0.221620 0.330826 0.386767 0.233620 0.233865 0.353093 0.346643 0.00000 -3.45592401e+00 3.93447813e-01 4.88738457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7841 1.0000 1.2422 8.9277 -81.9017 -143.5319 -143.1071 10.5457 -10.7178 -0.4129 40.9452 -20.6850 -20.2602 10.5457 -10.7178 -0.4129 -191.3001 -24.1736 -38.9307 -59.1999 -3.1900 24.8739 -2.9208 -12.9443 -14.9942 7.9413 -9701.4339 -2016.5661 -251.8622 345.8505 -113.9554 178.0435 98.9832 196.7515 107.5324 -2467.2163 -2393.1471 -387.9396 18.2219 36.0654 2.1342 0 -1125.5948304 5.11E-9 1.633E-5 30.4417375,-15.3787546,-15.062983,7.8404378,-7.9684577,-0.3069447 C01 [X(C18H17N1O5)] -3.455924 0.3934478 0.4887385 @ 0.000038281 0.000023752 0.000030252 0.000013251 0.000003795 0.000010326 0.000039753 0.000001165 -0.000010530 -0.000002584 0.000006358 -0.000012234 0.000006573 -0.000022251 -0.000023956 -0.000014178 -0.000003480 -0.000021783 0.000017139 0.000023669 0.000001361 0.000008477 0.000002758 -0.000024761 -0.000008050 0.000012022 -0.000010491 -0.000006243 0.000014346 0.000016072 0.000001948 -0.000010100 -0.000024680 -0.000028610 0.000006335 0.000000356 -0.000002002 -0.000031635 -0.000017472 0.000015127 -0.000010007 0.000083295 -0.000010294 -0.000035080 -0.000037789 0.000010372 -0.000028946 0.000007364 -0.000023957 0.000034896 -0.000035242 -0.000017059 0.000029162 -0.000011373 0.000000375 0.000012162 0.000010334 -0.000019283 0.000004624 0.000002206 -0.000013904 -0.000004715 0.000001408 -0.000005810 -0.000001686 0.000013010 0.000012350 -0.000000414 -0.000000819 0.000010869 -0.000002811 0.000005448 -0.000008471 0.000006771 0.000001002 0.000017556 0.000012025 0.000010516 0.000001822 -0.000006830 0.000009649 -0.000016131 -0.000010746 0.000005897 0.000004316 -0.000003984 0.000017666 0.000012157 -0.000008915 -0.000002623 -0.000002291 -0.000001930 -0.000001411 -0.000003290 -0.000004240 0.000006088 -0.000006528 -0.000000669 0.000000765 0.000001592 0.000003026 -0.000022391 0.000003219 0.000004608 -0.000003546 -0.000008972 0.000008750 -0.000000214 -0.000001159 -0.000006415 0.000020205 0.000007504 -0.000000168 -0.000000812 0.000007589 -0.000002221 0.000004166 -0.000011132 -0.000007206 0.000003525 -0.000020321 -0.000005774 0.000001214 310.1962999999998 AuxInfo=1/0/N:22,24,23,21,20,15,17,19,18,11,10,16,12,8,7,9,14,13,6,3,2,5,4,1/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OOOO1O1NC3C3C3C3C3C3C3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s1s9;s4s7s10;s5s8s11;;s2s8;s1s15;s3s15;s12s16;s10;s11;s18;s20;s21s23;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s6;s6;s23;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000102955 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:22,24,23,21,20,15,17,19,18,11,10,16,12,8,7,9,14,13,6,3,2,5,4,1/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OOOO1O1NC3C3C3C3C3C3C3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s1s9;s4s7s10;s5s8s11;;s2s8;s1s15;s3s15;s12s16;s10;s11;s18;s20;s21s23;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s6;s6;s23;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30862.inp" -scrdir="/scratch/" chk=000102955-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 000102955 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 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000044 0.072977 0.021185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.013882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.7868851728 274 644 274 86 86 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 41 41 41 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 0 310.1962999999998 AuxInfo=1/0/N:22,24,23,21,20,15,17,19,18,11,10,16,12,8,7,9,14,13,6,3,2,5,4,1/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OOOO1O1NC3C3C3C3C3C3C3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s1s9;s4s7s10;s5s8s11;;s2s8;s1s15;s3s15;s12s16;s10;s11;s18;s20;s21s23;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s6;s6;s23;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.906127 0.000000 4.178574 7.080519 0.000000 5.055648 6.145723 9.162035 0.000000 6.556503 2.645887 9.477977 5.538503 0.000000 2.653735 5.624017 6.735020 2.584579 6.180915 0.000000 3.700646 3.752729 7.587557 2.424320 3.735049 2.470941 0.000000 4.261193 2.441927 7.673570 3.736314 2.435719 3.786238 1.453592 0.000000 2.378823 4.254953 6.441650 2.846296 4.944475 1.371001 1.435739 2.511912 0.000000 6.205914 5.217333 10.112582 2.399620 3.692350 4.373456 2.542792 2.932743 3.845714 0.000000 6.551163 4.391212 10.181554 3.689766 2.397571 5.212794 2.916963 2.551977 4.352233 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4.219915 1.104865 2.813702 2.855868 8.941642 9.025293 4.217519 10.091290 10.128231 2.489767 3.088277 1.807117 0.000000 4.108310 7.286352 2.123514 9.082103 9.627215 6.621149 7.596894 7.757085 6.406863 10.119824 10.243041 5.158131 8.869558 9.165402 2.175790 6.744451 2.787236 1.113964 5.372794 11.354819 11.574751 2.177170 12.557791 12.657890 3.087176 2.496424 2.582697 3.199697 0.000000 2.762027 2.642709 4.531006 6.182780 5.011155 4.577152 3.940071 3.460615 3.463448 6.280040 6.000674 2.164687 5.411368 4.712612 4.103186 2.181079 2.583077 4.774544 1.095909 7.673470 7.216526 6.283834 8.646757 8.446449 4.615583 4.645119 2.361048 2.341289 4.712127 0.000000 7.405863 7.331289 11.478276 2.448494 5.811624 5.029316 4.144920 4.957252 5.075936 2.161318 3.436698 6.462382 2.681978 4.711926 9.729405 6.347677 8.820317 11.194818 6.986229 1.094183 3.921516 12.220668 2.190603 3.452155 9.662084 9.582851 9.081391 9.113069 11.423026 8.080944 0.000000 8.392511 5.074463 11.695314 5.805707 2.435555 7.328444 4.938697 4.147864 6.358855 3.430574 2.157338 7.009727 4.680776 2.672133 10.720416 5.128182 9.319871 11.827695 6.496659 3.921811 1.094478 13.224742 3.454309 2.192286 10.934714 10.902093 9.232444 9.258205 11.808094 7.296252 5.015287 0.000000 5.920392 9.531584 2.791975 10.821863 11.871334 8.250264 9.600824 9.906767 8.296403 12.123322 12.367495 7.157744 10.785234 11.353703 3.522128 8.949258 4.722796 2.195143 7.538963 13.290825 13.733497 1.106821 14.558923 14.763482 3.788348 3.822248 4.917670 4.914084 2.518573 6.908790 13.243340 14.021569 0.000000 5.125192 9.247106 2.740587 9.757245 11.393851 7.188357 8.781184 9.270161 7.416101 11.241640 11.624786 6.446340 9.850080 10.743294 2.817571 8.479753 4.211327 2.182503 7.063572 12.327892 13.017930 1.104676 13.638384 13.956344 2.569175 3.194981 4.784762 4.386031 3.098494 6.627441 12.192455 13.404331 1.792363 0.000000 5.136244 9.335506 3.454851 9.725399 11.453611 7.155904 8.793443 9.310594 7.418053 11.243064 11.648203 6.475123 9.842505 10.786242 2.825468 8.544394 4.256107 2.191133 7.127218 12.315033 13.044928 1.105471 13.632660 13.969125 3.119995 2.633185 4.500201 4.800673 2.537486 6.716282 12.163309 13.445333 1.783616 1.793120 0.000000 2.241382 6.142967 6.098448 3.532340 7.007563 1.018052 3.377377 4.577108 2.065479 5.390839 6.197359 2.571930 3.907596 5.906561 3.996874 4.776034 3.638520 5.532412 3.960484 6.251020 7.595189 6.336731 7.630691 8.219993 3.858498 3.768281 4.238356 4.253154 5.943040 4.664836 5.979317 8.292355 7.404135 6.286003 6.241394 0.000000 3.687604 6.186664 7.750364 1.762800 6.325432 1.033916 2.627709 4.071047 2.047391 3.911795 4.973779 3.335412 2.471800 5.090838 5.758616 4.800696 5.166289 7.281780 4.508466 4.559861 6.290565 8.150103 5.962269 6.706293 5.628743 5.540999 5.634114 5.657198 7.627723 5.467687 4.187032 7.130137 9.209665 8.091329 8.048325 1.820670 0.000000 9.551444 8.321049 13.518268 4.875726 6.135964 7.391074 5.966163 6.277319 7.172751 3.443282 3.930950 8.433457 4.679263 5.431619 11.944185 7.681602 10.881642 13.348940 8.645547 2.173475 3.440839 14.480719 1.095501 2.184340 11.933818 11.862957 11.038976 11.072016 13.507220 9.698815 2.532311 4.362807 15.463873 14.492512 14.477815 8.380698 6.638481 0.000000 9.951834 7.429770 13.611048 6.136539 4.867075 8.298462 6.261314 5.975419 7.667901 3.925285 3.443717 8.649557 5.409857 4.684791 12.361969 7.210231 11.088221 13.619638 8.451770 3.439044 2.173778 14.916259 2.183834 1.095574 12.471980 12.420665 11.101474 11.132002 13.672119 9.381612 4.360519 2.533785 15.803941 15.019249 15.035337 9.315470 7.794839 2.513870 0.000000 4.831982 0.992457 6.430305 6.860036 3.605815 6.006067 4.436448 3.266680 4.671747 6.133876 5.369589 3.831272 5.771572 3.877761 6.312785 1.971836 4.799546 6.855680 2.442234 7.540807 6.275683 8.386224 8.200750 7.646402 6.803282 6.838405 4.449418 4.434875 6.678336 2.218910 8.215425 6.040899 8.906049 8.752076 8.858314 6.382308 6.688417 9.295438 8.417942 0.000000 5.155480 7.797989 0.990241 10.149519 10.270275 7.722165 8.539525 8.562113 7.416818 11.062352 11.085430 6.100872 9.864507 9.923076 3.275618 7.437702 3.760917 2.036226 6.121064 12.336996 12.380433 2.612315 13.500778 13.520377 3.539900 4.149284 3.994755 3.410673 2.457261 5.313883 12.458974 12.535177 2.496804 2.907952 3.649973 7.074193 8.737923 14.476497 14.509303 7.075437 0.000000 C18H17NO5 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 0 310.1962999999998 AuxInfo=1/0/N:22,24,23,21,20,15,17,19,18,11,10,16,12,8,7,9,14,13,6,3,2,5,4,1/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OOOO1O1NC3C3C3C3C3C3C3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s1s9;s4s7s10;s5s8s11;;s2s8;s1s15;s3s15;s12s16;s10;s11;s18;s20;s21s23;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s6;s6;s23;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6125517 0.0976529 0.0848275 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= 15931 NPrTT= 82365 LenC2= 12607 LenP2D= 39458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.24D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 253 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.16423362906 -1125.18212496741 -0.017891338350 -1124.76484536467 0.417279602736 -1125.33099256150 -0.566147196822 -1125.41958851562 -0.088595954126 -1125.42784820020 -0.008259684574 -1125.57600292253 -0.148154722338 -1125.58871935709 -0.012716434553 -1125.59398473452 -0.005265377437 -1125.59472569594 -0.000740961418 -1125.59474772560 -0.000022029663 -1125.59475174685 -0.000004021249 -1125.59483267584 -0.000080928989 -1125.59483271420 -0.000000038361 -1125.59483297106 -0.000000256856 -1125.59483307086 -0.000000099801 -1125.59483314192 -0.000000071064 -1125.59483314825 -0.000000006323 -1125.59483314859 -0.000000000347 -1125.59483314871 -0.000000000119 -1125.59483314874 -0.000000000028 -1125.59483314874 0.000000000001 -1125.59483315 22 1.120268037990e+03 -6.493246368173e+03 2.315596611861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132284. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.02D+03 3.86D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 6.07D+02 3.07D+00. 123 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.27D+00 9.73D-02. 123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 9.84D-04 3.46D-03. 96 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.07D-07 3.78D-05. 21 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.64D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.51D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 611 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.999 -0.262 243.702 4.328 -0.741 103.762 826.794 49.500 620.331 9.391 -5.062 167.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4057.300S 2017-07-30T10:00:29.000+02:00 -18.81759 -18.79829 -18.77653 -18.74399 -18.72832 -14.00809 -9.98651 -9.98260 -9.97952 -9.97614 -9.97213 -9.97057 -9.96786 -9.92816 -9.92334 -9.92047 -9.91849 -9.91636 -9.91446 -9.91099 -9.91069 -9.90948 -9.90575 -9.90370 -0.99446 -0.98068 -0.94310 -0.93417 -0.92231 -0.85042 -0.78767 -0.77618 -0.74566 -0.72175 -0.69360 -0.68216 -0.68023 -0.66907 -0.62434 -0.59691 -0.59228 -0.56621 -0.54934 -0.54504 -0.52101 -0.51009 -0.50697 -0.48542 -0.48225 -0.46552 -0.46090 -0.43968 -0.43679 -0.42431 -0.41664 -0.41001 -0.40331 -0.40111 -0.39275 -0.37964 -0.37635 -0.36731 -0.36528 -0.36298 -0.35324 -0.35208 -0.34578 -0.33795 -0.33570 -0.33478 -0.32276 -0.32040 -0.31248 -0.30911 -0.30346 -0.29662 -0.29315 -0.28354 -0.25060 -0.23839 -0.22952 -0.22521 -0.22324 -0.20473 -0.18003 -0.17275 -0.11483 -0.07047 -0.04351 -0.02387 0.01510 0.01928 0.02594 0.02955 0.03897 0.06309 0.07742 0.08478 0.09913 0.10152 0.10722 0.11241 0.11485 0.12522 0.13178 0.13396 0.13700 0.14617 0.15353 0.15492 0.16049 0.16393 0.16676 0.17569 0.17781 0.18092 0.19462 0.20112 0.20761 0.21190 0.21458 0.21747 0.22296 0.22637 0.23615 0.24117 0.24142 0.25664 0.26089 0.26814 0.27772 0.27923 0.28606 0.28751 0.29409 0.29859 0.30074 0.30794 0.31080 0.31800 0.32531 0.32824 0.33383 0.33841 0.34041 0.35270 0.35444 0.36113 0.36571 0.37157 0.37899 0.38159 0.38243 0.38603 0.38763 0.38913 0.39845 0.40193 0.40329 0.41672 0.41725 0.41913 0.42552 0.43835 0.45310 0.46276 0.46516 0.47128 0.47986 0.49016 0.49391 0.50362 0.51308 0.51503 0.52786 0.53285 0.54633 0.56500 0.57224 0.58230 0.58378 0.60954 0.62102 0.62583 0.63827 0.64509 0.64887 0.65759 0.68100 0.69490 0.69653 0.73157 0.74350 0.75381 0.76744 0.77332 0.78710 0.81929 0.82569 0.83517 0.84856 0.84913 0.85692 0.86434 0.87749 0.87995 0.88780 0.90631 0.91006 0.93480 0.93672 0.95426 0.96497 0.98294 0.98525 1.00040 1.00912 1.01696 1.03778 1.04564 1.05184 1.06153 1.07178 1.09320 1.10902 1.11462 1.13597 1.14260 1.15854 1.16289 1.17549 1.18931 1.21376 1.22018 1.22939 1.24546 1.25011 1.26247 1.28124 1.31725 1.34365 1.37974 1.41614 1.48672 1.51506 1.62969 1.67421 1.73560 1.75933 1.80873 22.23134 22.44283 22.45372 22.51578 22.53970 22.56629 22.58389 22.59809 22.60655 22.63141 22.64253 22.66689 22.71432 22.71928 22.73813 22.74355 22.79538 22.80063 31.50680 41.46951 41.51205 41.54967 41.56047 41.59141 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 O O O 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 -0.287252 -0.365292 -0.473230 -0.308893 -0.184890 -0.647784 0.225731 0.233128 0.035175 0.268701 0.251982 0.234962 -0.127696 -0.218973 -0.409826 0.131015 -0.286553 -0.026459 -0.575907 -0.382394 -0.385467 -0.710288 -0.233400 -0.230609 0.227690 0.213247 0.201982 0.259421 0.188847 0.249925 0.288597 0.291036 0.212382 0.234647 0.221633 0.330837 0.386751 0.233630 0.233851 0.353085 0.346658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N C C C C C C C C C C C C C C C C C C -0.287252 -0.012207 -0.126572 -0.308893 -0.184890 0.069804 0.225731 0.233128 0.035175 0.268701 0.251982 0.234962 -0.127696 -0.218973 0.031111 0.131015 0.174849 0.162388 -0.325982 -0.093797 -0.094431 -0.041626 0.000230 0.003242 0.00000 -3.46921363e+00 -3.28148764e-01 -4.40074769e-01 4.16998647e+02 -2.62158641e-01 2.43702041e+02 4.32822117e+00 -7.40818195e-01 1.03761695e+02 -7.1862 -5.7856 -0.0007 -0.0003 0.0006 4.7179 19.5171 28.8637 42.8737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4858 28.8531 42.8719 48.8591 61.7772 95.2373 122.8486 138.0888 148.7608 155.5168 171.0003 184.0112 213.3528 214.3692 240.5300 269.1290 299.2719 304.5108 318.9740 340.8932 351.9734 362.0292 374.8294 395.8278 414.6945 422.9823 431.3496 445.3819 449.4621 465.8677 475.8138 493.1005 508.6012 531.6203 565.3357 607.4902 628.8242 641.9570 672.1464 685.3029 719.2017 732.8147 748.3996 792.8891 810.2852 812.6265 819.3137 822.5840 834.0160 866.8483 879.2159 912.2001 932.9527 936.6043 952.6389 971.4192 997.3606 1009.5326 1013.4508 1033.5074 1060.6674 1073.5710 1083.5617 1103.1411 1110.8056 1129.9593 1150.9056 1169.6434 1177.0747 1178.0181 1187.2901 1246.4806 1252.1763 1269.8220 1279.6911 1288.5237 1292.6389 1311.5609 1325.4048 1346.8186 1375.4443 1386.7885 1389.3020 1393.0408 1395.8240 1409.1170 1442.9737 1453.7891 1459.5606 1469.1688 1472.1179 1472.5456 1484.8623 1520.1929 1536.8253 1548.3166 1576.0065 1592.3473 1611.0292 1626.7357 2930.4698 2967.4283 2977.4395 3008.7565 3052.5403 3069.3197 3080.2253 3090.1350 3131.4399 3137.7500 3148.8746 3162.4616 3170.4762 3285.4545 3524.6595 3568.4632 3623.6916 5.5297 3.9967 6.6790 4.4236 5.9324 4.5297 4.7182 3.3345 4.6057 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