Gaussian 09 GINC-KIMIK2025 CBGUSER 000235619 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2448999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,13,15,14,16,12,17,9,6,7,5,8,4,11,3,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:43OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s8;s2s9s10;s5;s6;s7;s6;s7;s8;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3457.inp" -scrdir="/scratch/" chk=000235619.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235619 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 10 42 11 43 4 6 7 26 5 9 8 12 13 15 14 16 10 17 11 27 11 18 28 20 29 21 30 22 31 23 32 19 33 19 34 35 24 36 25 37 24 38 25 39 40 41 1.3841 0.9919 1.3698 1.0002 1.5196 1.5194 1.5188 1.1302 1.4435 1.3763 1.4218 1.4323 1.4048 1.4016 1.4045 1.4018 1.4282 1.4302 1.4215 1.0937 1.3889 1.3726 1.0917 1.3966 1.0886 1.3967 1.0885 1.3981 1.0903 1.398 1.0904 1.3712 1.09 1.4246 1.0889 1.0891 1.3989 1.0888 1.3988 1.0888 1.3977 1.089 1.3978 1.0891 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 4 6 6 7 3 3 5 4 4 8 3 3 13 3 3 14 5 5 10 4 4 11 1 1 8 2 2 9 5 5 18 6 6 20 7 7 21 6 6 22 7 7 23 8 8 19 12 12 19 17 17 18 13 13 24 14 14 25 15 15 24 16 16 25 20 20 22 21 21 23 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 43 6 7 26 7 26 26 5 9 9 8 12 12 13 15 15 14 16 16 10 17 17 11 27 27 8 11 11 9 10 10 18 28 28 20 29 29 21 30 30 22 31 31 23 32 32 19 33 33 19 34 34 18 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 110.7435 110.52 112.2918 111.8068 106.8408 111.6186 106.5612 107.3315 119.1699 120.6302 120.1999 119.6807 122.5743 117.7443 118.632 121.9057 119.4622 118.7191 121.7751 119.5048 118.635 120.0406 121.324 120.2368 122.4184 117.3431 123.8867 115.448 120.6651 116.0619 123.3658 120.5723 121.3058 118.7818 119.9092 120.1866 120.141 119.6701 120.1545 120.1463 119.6957 120.132 120.2329 119.6349 120.1109 120.1852 119.7036 120.5086 118.4385 121.0528 120.4381 120.797 118.7645 119.9579 121.1016 118.9403 120.206 119.8349 119.959 120.213 119.8346 119.9523 120.2942 119.7101 119.9956 120.2878 119.7122 120.0 119.7179 120.1127 120.1692 119.7274 120.1135 120.1591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 43 43 6 6 7 7 26 26 4 4 7 7 26 26 4 4 6 6 26 26 3 3 9 9 3 3 5 5 4 4 12 12 4 4 8 8 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 5 5 17 17 5 5 10 10 4 4 27 27 1 1 8 8 5 5 28 28 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 8 8 33 33 12 12 34 34 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 8 11 9 10 5 9 5 9 5 9 13 15 13 15 13 15 14 16 14 16 14 16 8 12 8 12 11 27 11 27 10 17 10 17 18 28 18 28 20 29 20 29 22 31 22 31 21 30 21 30 23 32 23 32 1 11 1 11 19 33 19 33 2 10 2 10 2 9 2 9 19 34 19 34 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 18 35 18 35 17 35 17 35 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 41 0.1837 -179.9865 -179.4917 0.5352 -157.3498 22.6182 76.2868 -103.7453 -40.8649 139.103 81.86 -98.0572 -151.675 28.4077 -34.7926 145.2901 -151.1892 29.1664 82.0812 -97.5632 -34.3335 146.0221 178.7487 -1.5721 -1.2195 178.4597 -179.1062 0.4128 0.8614 -179.6196 0.7259 -179.5133 -178.9686 0.7922 179.6789 -0.9689 -0.636 178.7162 179.8089 -0.7418 -0.2717 179.1775 -179.7111 0.1258 0.3723 -179.7908 -179.9725 -0.6465 -0.3198 179.0061 -179.9155 -0.1101 0.4429 -179.7518 179.9248 0.1034 0.1672 -179.6541 -0.4165 179.6702 179.3377 -0.5756 -179.994 -0.0201 0.4631 -179.563 -0.3349 179.6931 179.5008 -0.4711 0.0891 179.8623 -179.256 0.5172 0.0008 179.8825 -179.4511 0.4307 -0.009 179.9105 -179.338 0.5815 -0.2032 179.8684 179.9589 0.0306 -0.2385 179.7456 179.9552 -0.0606 -0.1479 -179.9903 179.7632 -0.0792 0.3144 -179.8397 -179.4633 0.3825 0.1707 -179.9527 -179.7109 0.1657 0.2159 -179.8513 -179.7036 0.2293 -0.0697 -179.9462 179.8585 -0.0181 -0.0923 179.9749 179.9236 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 15340 LenP2D= 48667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00520 0.00598 0.01382 0.01434 0.01457 0.01692 0.01708 0.01761 0.01813 0.01898 0.01920 0.01947 0.01984 0.02033 0.02050 0.02058 0.02069 0.02080 0.02082 0.02088 0.02089 0.02092 0.02099 0.02105 0.02108 0.02111 0.02112 0.02113 0.02116 0.02116 0.02117 0.02121 0.02122 0.02149 0.02172 0.02239 0.02290 0.05005 0.06415 0.06601 0.12769 0.15032 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16040 0.16266 0.16753 0.19142 0.20099 0.21534 0.21987 0.22000 0.22001 0.22005 0.22009 0.22683 0.23472 0.23633 0.24011 0.24339 0.24555 0.24997 0.25006 0.25042 0.25539 0.29111 0.30409 0.30649 0.31495 0.33018 0.34574 0.34724 0.34783 0.34809 0.34899 0.34919 0.34924 0.34931 0.34940 0.34952 0.34968 0.34983 0.35066 0.35072 0.35196 0.35327 0.38198 0.38754 0.39915 0.40667 0.41386 0.41561 0.41609 0.41738 0.41905 0.42133 0.45211 0.45283 0.45538 0.45579 0.45833 0.45914 0.45942 0.46089 0.46686 0.47657 0.48240 0.48539 0.48796 0.49121 0.50455 0.50644 RFO step: Lambda=-6.98014207D-08. 1 2 0.00128466 0.00000096 0.00000059 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.67759 1.86336 2.64306 1.87768 2.91068 2.91119 2.91059 2.09754 2.73787 2.64251 2.74890 2.71132 2.68175 2.67639 2.68145 2.67621 2.70259 2.71225 2.68376 2.06627 2.64601 2.64030 2.06667 2.66704 2.07382 2.66750 2.07427 2.67270 2.06994 2.67224 2.07071 2.63740 2.07700 2.69886 2.06931 2.06978 2.67407 2.07105 2.67400 2.07117 2.67042 2.07115 2.67075 2.07126 2.07079 2.07084 1.96032 1.89602 1.96638 1.97347 1.85973 1.95921 1.83729 1.85565 2.09557 2.10834 2.07925 2.08955 2.14039 2.05325 2.07483 2.13884 2.06943 2.07734 2.13586 2.06959 2.06934 2.08399 2.12986 2.11831 2.11305 2.05165 2.18413 1.99082 2.10823 2.07204 2.10962 2.10152 2.12624 2.08135 2.07538 2.11132 2.08134 2.09051 2.11119 2.08175 2.09021 2.10574 2.08566 2.09170 2.10592 2.08469 2.09252 2.11355 2.10572 2.06392 2.09706 2.09588 2.09023 2.09216 2.09698 2.09404 2.09510 2.09267 2.09542 2.09495 2.09306 2.09517 2.10019 2.08862 2.09437 2.10003 2.08907 2.09408 2.08459 2.09902 2.09957 2.08468 2.09900 2.09949 0.00541 -3.13346 -3.13144 0.00636 -2.74353 0.40634 1.29504 -1.83827 -0.73724 2.41263 1.37656 -1.75057 -2.65461 0.50144 -0.64324 2.51280 -2.65702 0.51520 1.37786 -1.73310 -0.62232 2.54990 3.12917 -0.01308 -0.02056 3.12037 -3.13947 -0.01904 0.01033 3.13076 0.01711 -3.12623 -3.12385 0.01599 3.12689 -0.03682 -0.01535 3.10412 -3.12724 0.00730 0.00048 3.13502 3.12601 -0.02987 -0.00117 3.12614 -3.11467 0.01812 -0.00253 3.13025 3.11273 -0.04010 0.00164 3.13199 3.14108 -0.00342 0.00129 3.13998 -0.00583 3.13698 3.13395 -0.00643 3.14131 0.00349 0.02017 -3.11765 -0.00571 3.13202 3.13848 -0.00697 0.00415 3.13900 -3.11540 0.01945 0.00056 -3.13921 -3.13394 0.00948 0.00202 -3.13848 -3.13072 0.01197 0.00083 3.14020 -3.12643 0.01293 -0.00025 3.13826 -3.13056 0.00795 -0.00573 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0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00106 0.00081 0.00018 0.00005 0.00006 0.00058 -0.00021 0.00032 0.00001 0.00053 -0.00194 -0.00194 -0.00186 -0.00186 -0.00189 -0.00189 0.00020 0.00020 0.00004 0.00004 0.00002 0.00002 0.00019 -0.00002 -0.00033 -0.00053 -0.00022 -0.00034 0.00029 0.00017 0.00008 -0.00005 0.00027 0.00014 0.00001 0.00002 -0.00019 -0.00018 -0.00004 -0.00010 -0.00004 -0.00010 -0.00001 0.00014 -0.00001 0.00014 -0.00005 -0.00010 -0.00005 -0.00010 -0.00001 0.00016 -0.00001 0.00015 -0.00005 0.00021 0.00008 0.00034 0.00000 0.00009 -0.00013 -0.00004 -0.00014 -0.00001 -0.00002 0.00011 0.00012 -0.00002 -0.00011 -0.00025 0.00008 -0.00005 0.00007 -0.00005 0.00003 -0.00005 0.00008 0.00000 0.00006 -0.00003 0.00011 0.00001 0.00008 -0.00002 -0.00007 -0.00017 0.00006 0.00001 -0.00010 -0.00016 -0.00011 0.00004 -0.00020 -0.00005 0.00007 -0.00008 0.00020 0.00005 0.00004 0.00004 0.00012 0.00012 -0.00001 0.00006 0.00009 0.00016 -0.00009 -0.00009 0.00001 0.00000 -0.00005 -0.00012 0.00000 -0.00007 0.00004 -0.00004 -0.00030 -0.00002 0.00012 0.00008 0.00000 -0.00008 -0.00018 0.00003 0.00002 0.00002 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00010 -0.00002 -0.00003 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00007 0.00000 0.00008 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00007 0.00018 0.00009 -0.00010 -0.00008 0.00027 -0.00009 -0.00014 -0.00010 0.00001 0.00009 0.00001 -0.00001 0.00000 -0.00014 0.00012 0.00003 0.00001 -0.00002 0.00001 -0.00009 0.00003 0.00006 -0.00004 -0.00011 0.00014 -0.00004 -0.00010 0.00014 0.00001 0.00011 -0.00012 -0.00004 -0.00001 0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00009 -0.00008 -0.00003 -0.00024 0.00027 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00111 0.00087 0.00017 0.00005 0.00043 0.00091 0.00006 0.00053 0.00033 0.00080 -0.00195 -0.00206 -0.00177 -0.00187 -0.00185 -0.00196 0.00042 0.00036 0.00014 0.00008 0.00018 0.00013 0.00016 -0.00003 -0.00031 -0.00050 -0.00019 -0.00024 0.00028 0.00023 0.00006 -0.00007 0.00024 0.00011 0.00004 0.00008 -0.00014 -0.00010 -0.00012 -0.00020 -0.00002 -0.00010 0.00009 0.00028 -0.00001 0.00018 -0.00014 -0.00019 -0.00009 -0.00014 0.00010 0.00028 0.00004 0.00022 -0.00003 0.00022 0.00010 0.00036 0.00000 0.00009 -0.00013 -0.00004 -0.00012 0.00000 -0.00007 0.00005 0.00009 -0.00003 -0.00014 -0.00026 0.00006 -0.00006 0.00002 -0.00010 0.00000 -0.00008 0.00008 0.00000 0.00005 -0.00003 0.00010 0.00002 0.00007 -0.00003 -0.00012 -0.00022 0.00004 -0.00003 -0.00014 -0.00021 -0.00009 0.00003 -0.00018 -0.00006 0.00006 -0.00006 0.00018 0.00005 0.00006 0.00006 0.00014 0.00014 0.00004 0.00008 0.00012 0.00016 -0.00010 -0.00010 0.00001 0.00001 -0.00008 -0.00012 -0.00001 -0.00005 2.67763 1.86333 2.64276 1.87766 2.91080 2.91127 2.91058 2.09746 2.73769 2.64254 2.74892 2.71134 2.68179 2.67636 2.68148 2.67622 2.70261 2.71230 2.68386 2.06625 2.64598 2.64025 2.06671 2.66703 2.07381 2.66752 2.07426 2.67274 2.06995 2.67225 2.07071 2.63733 2.07700 2.69894 2.06932 2.06978 2.67409 2.07107 2.67401 2.07118 2.67043 2.07116 2.67076 2.07127 2.07079 2.07084 1.96025 1.89620 1.96647 1.97338 1.85966 1.95948 1.83720 1.85552 2.09547 2.10834 2.07934 2.08955 2.14038 2.05325 2.07468 2.13896 2.06946 2.07735 2.13584 2.06960 2.06925 2.08401 2.12992 2.11827 2.11294 2.05179 2.18409 1.99071 2.10838 2.07206 2.10972 2.10140 2.12620 2.08134 2.07543 2.11131 2.08138 2.09048 2.11117 2.08178 2.09020 2.10572 2.08572 2.09165 2.10592 2.08478 2.09244 2.11351 2.10548 2.06419 2.09710 2.09588 2.09018 2.09216 2.09702 2.09399 2.09510 2.09269 2.09539 2.09496 2.09307 2.09515 2.10019 2.08861 2.09437 2.10003 2.08907 2.09409 2.08459 2.09902 2.09957 2.08469 2.09900 2.09950 0.00652 -3.13259 -3.13127 0.00641 -2.74310 0.40725 1.29510 -1.83774 -0.73691 2.41344 1.37461 -1.75263 -2.65638 0.49956 -0.64510 2.51085 -2.65660 0.51556 1.37800 -1.73302 -0.62214 2.55003 3.12933 -0.01311 -0.02087 3.11987 -3.13966 -0.01928 0.01061 3.13099 0.01717 -3.12630 -3.12361 0.01610 3.12694 -0.03674 -0.01549 3.10402 -3.12736 0.00710 0.00046 3.13491 3.12610 -0.02959 -0.00118 3.12632 -3.11481 0.01792 -0.00262 3.13011 3.11283 -0.03982 0.00168 3.13222 3.14105 -0.00319 0.00139 3.14034 -0.00583 3.13707 3.13381 -0.00647 3.14119 0.00350 0.02010 -3.11759 -0.00562 3.13199 3.13834 -0.00723 0.00421 3.13894 -3.11538 0.01936 0.00056 -3.13928 -3.13386 0.00948 0.00208 -3.13851 -3.13061 0.01198 0.00090 3.14016 -3.12655 0.01271 -0.00021 3.13823 -3.13069 0.00774 -0.00582 -3.14127 3.13450 -0.00096 0.00678 -3.14094 -3.12798 0.00749 -0.00085 -3.13949 3.13899 0.00035 -0.00055 -3.13842 3.14004 0.00217 0.00013 3.13877 -3.13913 -0.00049 -0.00038 3.13749 -3.13880 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000011 0.005498 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.441887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 10 42 11 43 4 6 7 26 5 9 8 12 13 15 14 16 10 17 11 27 11 18 28 20 29 21 30 22 31 23 32 19 33 19 34 35 24 36 25 37 24 38 25 39 40 41 1.4169 0.986 1.3986 0.9936 1.5403 1.5405 1.5402 1.11 1.4488 1.3984 1.4547 1.4348 1.4191 1.4163 1.419 1.4162 1.4301 1.4353 1.4202 1.0934 1.4002 1.3972 1.0936 1.4113 1.0974 1.4116 1.0977 1.4143 1.0954 1.4141 1.0958 1.3957 1.0991 1.4282 1.095 1.0953 1.4151 1.096 1.415 1.096 1.4131 1.096 1.4133 1.0961 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 11 4 4 4 6 6 7 3 3 5 4 4 8 3 3 13 3 3 14 5 5 10 4 4 11 1 1 8 2 2 9 5 5 18 6 6 20 7 7 21 6 6 22 7 7 23 8 8 19 12 12 19 17 17 18 13 13 24 14 14 25 15 15 24 16 16 25 20 20 22 21 21 23 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 43 6 7 26 7 26 26 5 9 9 8 12 12 13 15 15 14 16 16 10 17 17 11 27 27 8 11 11 9 10 10 18 28 28 20 29 29 21 30 30 22 31 31 23 32 32 19 33 33 19 34 34 18 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 112.318 108.6338 112.665 113.0716 106.5549 112.2546 105.2687 106.3212 120.0673 120.7988 119.1322 119.7222 122.6354 117.6424 118.8787 122.5464 118.5698 119.0228 122.376 118.5786 118.5644 119.4038 122.0317 121.37 121.0686 117.5508 125.1414 114.0655 120.7929 118.7194 120.8721 120.4081 121.8246 119.2528 118.9108 120.9696 119.2519 119.7773 120.9623 119.2753 119.7605 120.6501 119.4994 119.8454 120.6603 119.444 119.8926 121.0974 120.6488 118.2537 120.1528 120.0848 119.7612 119.8718 120.1478 119.9795 120.0401 119.9012 120.0586 120.0321 119.9237 120.0442 120.3323 119.6689 119.9988 120.323 119.6949 119.9819 119.438 120.265 120.2968 119.4436 120.264 120.292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 43 43 6 6 7 7 26 26 4 4 7 7 26 26 4 4 6 6 26 26 3 3 9 9 3 3 5 5 4 4 12 12 4 4 8 8 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 5 5 17 17 5 5 10 10 4 4 27 27 1 1 8 8 5 5 28 28 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 8 8 33 33 12 12 34 34 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 8 11 9 10 5 9 5 9 5 9 13 15 13 15 13 15 14 16 14 16 14 16 8 12 8 12 11 27 11 27 10 17 10 17 18 28 18 28 20 29 20 29 22 31 22 31 21 30 21 30 23 32 23 32 1 11 1 11 19 33 19 33 2 10 2 10 2 9 2 9 19 34 19 34 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 18 35 18 35 17 35 17 35 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 0.3097 -179.5339 -179.4183 0.3644 -157.1929 23.2817 74.2003 -105.3251 -42.2408 138.2337 78.8712 -100.3005 -152.098 28.7302 -36.8552 143.973 -152.2359 29.5189 78.9456 -99.2996 -35.6565 146.0984 179.2885 -0.7495 -1.1781 178.7839 -179.8781 -1.091 0.592 179.3791 0.9805 -179.12 -178.9834 0.9161 179.1578 -2.1096 -0.8794 177.8532 -179.1775 0.4181 0.0275 179.6232 179.107 -1.7112 -0.0672 179.1145 -178.4572 1.0379 -0.1449 179.3502 178.3465 -2.2974 0.0939 179.45 179.9705 -0.1957 0.0738 179.9076 -0.334 179.7356 179.5619 -0.3686 179.9839 0.2002 1.1557 -178.628 -0.3273 179.4517 179.8215 -0.3995 0.2377 179.8515 -178.4991 1.1147 0.0321 -179.8634 -179.5615 0.5431 0.116 -179.8217 -179.3768 0.6856 0.0476 179.92 -179.1313 0.7411 -0.0143 179.8088 -179.3676 0.4555 -0.3284 -179.9838 179.6037 -0.0517 0.385 -179.959 -179.23 0.426 -0.0522 -179.8832 179.843 0.0121 -0.0334 -179.8225 179.9042 0.1151 0.0129 179.8438 -179.8591 -0.0282 -0.0168 179.7722 -179.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,13,15,14,16,12,17,9,6,7,5,8,4,11,3,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:43OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s8;s2s9s10;s5;s6;s7;s6;s7;s8;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739006 0.000000 5.720327 4.883443 0.000000 4.201116 3.637776 1.519579 0.000000 3.747823 4.186175 2.555557 1.443459 0.000000 6.428633 4.980750 1.519447 2.523786 3.830518 0.000000 6.458479 5.710544 1.518848 2.516102 3.240946 2.513193 0.000000 2.481842 3.724150 3.860655 2.477372 1.421756 4.968827 4.532865 0.000000 3.666663 2.368122 2.516861 1.376336 2.444699 2.851215 3.455599 2.840271 0.000000 1.384063 2.428587 4.340426 2.820976 2.450970 5.116407 5.111712 1.428179 2.440856 0.000000 2.344460 1.369834 3.826904 2.425965 2.818370 4.252392 4.679917 2.447832 1.421476 1.388852 0.000000 4.923661 5.618155 2.957856 2.522120 1.432257 4.406674 3.320093 2.443086 3.767251 3.747608 4.249934 0.000000 6.798338 5.364314 2.515510 3.267057 4.418953 1.404790 3.762141 5.453381 3.488614 5.560108 4.726563 4.965535 0.000000 7.757923 7.093407 2.515880 3.763084 4.302086 3.258081 1.404509 5.665735 4.798007 6.403110 6.044269 3.966665 4.318015 0.000000 7.102515 5.274632 2.554266 3.450795 4.838890 1.401583 2.899181 5.894133 3.441652 5.855668 4.805015 5.487046 2.423778 3.574340 0.000000 6.172212 5.430308 2.552286 2.904341 3.523674 3.434088 1.401774 4.534748 3.513155 4.943241 4.515200 3.818054 4.789506 2.424227 3.442128 0.000000 2.944276 4.919645 5.025545 3.787764 2.470344 6.250653 5.557951 1.430164 4.270388 2.491745 3.759420 2.804677 6.681018 6.530187 7.232711 5.543447 0.000000 5.147796 6.429242 4.330124 3.774840 2.445042 5.769244 4.586672 2.808649 4.889653 4.236664 5.077314 1.372561 6.246948 5.099048 6.857382 4.937766 2.420862 0.000000 4.314744 6.134733 5.211627 4.281660 2.838478 6.579896 5.582376 2.432433 5.098564 3.741155 4.880189 2.427863 7.013788 6.300743 7.638156 5.712180 1.371213 1.424581 0.000000 7.755780 5.979834 3.807070 4.521637 5.745551 2.428353 4.896013 6.687816 4.460059 6.609655 5.618386 6.358590 1.396596 5.357905 2.796427 5.832106 7.955403 7.636373 8.363403 0.000000 8.649931 8.044943 3.806955 4.897727 5.319516 4.508482 2.427835 6.595834 5.863129 7.347916 7.034639 4.887834 5.641282 1.396732 4.534303 2.796539 7.351757 5.846173 7.037996 6.587002 0.000000 8.025164 5.901620 3.833171 4.657023 6.075049 2.426241 4.270532 7.052673 4.425036 6.861447 5.686221 6.773789 2.794430 4.779888 1.398138 4.790988 8.424675 8.143334 8.893802 2.418452 5.669631 0.000000 7.264852 6.629475 3.831374 4.275001 4.713005 4.638172 2.425995 5.655597 4.871116 6.120635 5.777603 4.766950 6.010254 2.794859 4.432798 1.397960 6.491964 5.704623 6.515935 6.978931 2.418652 5.681018 0.000000 8.325591 6.231813 4.325793 5.098786 6.461933 2.806765 5.104068 7.402140 4.862232 7.199476 6.051051 7.148651 2.423496 5.553602 2.424806 5.836602 8.748294 8.486848 9.218242 1.398919 6.601936 1.397651 6.843140 0.000000 8.435814 7.848233 4.324678 5.107121 5.493670 5.081387 2.806190 6.594010 5.897093 7.229471 6.925189 5.235214 6.373183 2.423634 4.903335 2.424724 7.336643 6.120841 7.136576 7.311072 1.398844 6.075648 1.397824 7.186315 0.000000 6.148293 5.640191 1.130193 2.140461 2.683636 2.136594 2.146388 4.055537 3.317073 4.781542 4.494594 2.638048 2.612271 2.624780 3.372984 3.382839 5.020864 3.933043 4.975584 3.977065 3.991404 4.512399 4.524932 4.756208 4.770510 0.000000 4.499627 2.538926 2.763749 2.168981 3.455685 2.517648 3.649743 3.932790 1.093707 3.408117 2.155220 4.684510 3.159136 4.938235 2.758275 3.713302 5.362939 5.887104 6.177170 3.858479 5.984027 3.539948 5.024608 4.024874 6.024116 3.685891 0.000000 5.882100 6.225844 2.573073 2.747392 2.179202 4.013009 2.746094 3.430664 4.114871 4.624725 4.889198 1.091725 4.610721 3.082278 5.078523 3.537090 3.896307 2.137787 3.419196 5.995780 4.043606 6.362391 4.398054 6.753609 4.614296 2.039843 4.860203 0.000000 6.580891 5.529641 2.708090 3.259533 4.124201 2.166611 4.105901 5.116454 3.673486 5.368072 4.757812 4.546556 1.088585 4.618937 3.412697 5.218033 6.214151 5.717234 6.466371 2.154211 6.004516 3.882961 6.476541 3.407187 6.812773 2.413549 3.631593 4.251156 0.000000 8.213221 7.557152 2.709338 4.105388 4.625817 3.256312 2.166320 6.042330 5.199666 6.836372 6.487166 4.165559 4.009767 1.088472 3.781123 3.412949 6.873031 5.275168 6.559863 5.013124 2.154513 4.831875 3.883261 5.366081 3.407344 2.423694 5.321125 3.159541 4.192167 0.000000 7.139799 5.384459 2.775511 3.588027 4.898436 2.166105 2.573460 5.930988 3.603332 5.910544 4.905812 5.515732 3.415438 3.294773 1.090281 2.736395 7.237985 6.854774 7.628283 3.886678 3.993789 2.156620 3.550054 3.409306 4.106445 3.734599 3.004291 5.115272 4.319299 3.790393 0.000000 5.297144 4.475091 2.771848 2.579084 3.241634 3.570853 2.165875 3.987991 2.833515 4.146530 3.649621 3.902899 4.876760 3.415503 3.566526 1.090408 5.091797 4.985156 5.507168 5.888222 3.886924 4.862518 2.157301 5.886476 3.409865 3.739962 3.078614 3.911421 5.301615 4.318944 2.905077 0.000000 2.600524 5.039859 5.984952 4.647521 3.445845 7.127984 6.539845 2.172172 4.889947 2.704429 4.087894 3.894595 7.516513 7.568488 8.062273 6.414824 1.090039 3.419921 2.147184 8.730692 8.364115 9.205516 7.337952 9.509358 8.262514 6.040091 5.956232 4.986234 7.051131 7.940115 8.061341 5.848656 0.000000 6.210814 7.502344 4.966167 4.664081 3.437081 6.410912 5.064166 3.897363 5.865819 5.325412 6.144044 2.144792 6.865508 5.299944 7.503231 5.499193 3.394819 1.088917 2.169822 8.255273 5.917189 8.792544 6.093899 9.127182 6.288487 4.417740 6.818980 2.474486 6.300675 5.380157 7.487243 5.715954 4.306033 0.000000 4.986970 7.059935 6.266765 5.370557 3.927247 7.647129 6.576667 3.429368 6.166397 4.635160 5.859102 3.401577 8.048001 7.204774 8.715279 6.678246 2.146884 2.171872 1.089075 9.397739 7.856704 9.975333 7.376129 10.284453 7.936649 5.970118 7.250335 4.301000 7.450988 7.441117 8.690846 6.497239 2.496055 2.475589 0.000000 8.252422 6.559848 4.671077 5.289411 6.399284 3.413857 5.853175 7.266730 5.217960 7.178471 6.249507 6.975753 2.156152 6.256975 3.885222 6.845876 8.470350 8.180121 8.868847 1.088802 7.518141 3.405749 8.015401 2.159565 8.315165 4.665940 4.682732 6.642588 2.477144 5.796047 4.975472 6.887044 9.207082 8.773435 9.864974 0.000000 9.662532 9.091793 4.671501 5.854259 6.222682 5.278192 3.413408 7.528864 6.868647 8.351024 8.065009 5.636066 6.284017 2.156260 5.306120 3.885321 8.208894 6.500111 7.770454 7.157678 1.088789 6.317785 3.405878 7.174840 2.159415 4.680307 6.971086 4.699996 6.610740 2.477643 4.842725 4.975705 9.243237 6.413722 8.524718 8.029447 0.000000 8.699943 6.433979 4.708394 5.494654 6.919906 3.410888 4.903068 7.857259 5.165303 7.588241 6.358814 7.639511 3.883399 5.357073 2.156344 5.211913 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6.151439 9.231358 6.391311 4.491591 6.850952 2.474909 6.350768 5.479758 7.578954 5.692543 4.326051 0.000000 5.062332 7.100624 6.342926 5.415043 3.966454 7.737315 6.659286 3.457705 6.203624 4.667672 5.901657 3.438022 8.127147 7.337032 8.836759 6.751363 2.164009 2.191486 1.095281 9.484166 8.024665 10.101419 7.492693 10.397211 8.100100 6.066126 7.286009 4.332155 7.504146 7.573925 8.827144 6.516498 2.466117 2.519047 0.000000 8.279479 6.606520 4.725039 5.323395 6.440684 3.452588 5.937994 7.310573 5.241035 7.204240 6.259865 7.037587 2.176037 6.332598 3.918817 6.961389 8.514730 8.258348 8.933327 1.095955 7.604743 3.437566 8.137260 2.181074 8.426571 4.703505 4.680862 6.736147 2.502705 5.846112 5.014100 7.016047 9.279754 8.850773 9.936454 0.000000 9.859550 9.277966 4.726901 5.952105 6.345491 5.314890 3.452775 7.692963 6.990679 8.506489 8.201778 5.767017 6.340498 2.176546 5.335664 3.918835 8.377244 6.656659 7.937692 7.226735 1.096017 6.362665 3.437711 7.241005 2.180940 4.721921 7.072397 4.811596 6.667407 2.503200 4.843174 5.014564 9.427669 6.552179 8.714422 8.104816 0.000000 8.823462 6.599149 4.767792 5.586195 7.017371 3.447954 4.992982 7.976809 5.274736 7.704745 6.464286 7.740014 3.912111 5.407677 2.176267 5.346868 9.364148 9.134494 9.874651 3.437520 6.097607 1.096008 6.042412 2.178739 6.392765 5.486137 4.318381 7.330753 5.009513 5.533407 2.501993 5.446502 10.160677 9.770102 10.965931 4.346502 6.692938 0.000000 7.547180 6.980647 4.765454 5.014301 5.374425 5.563707 3.447996 6.146748 5.462107 6.504997 6.195221 5.508950 6.967626 3.912285 5.271041 2.176375 6.916316 6.346019 7.011785 7.922826 3.437609 6.479081 1.096064 7.716551 2.178759 5.508662 5.618962 5.263687 7.444596 5.009911 4.303812 2.503173 7.685295 6.745114 7.825717 8.978685 4.346446 6.604216 0.000000 9.260174 7.069181 5.485645 6.226547 7.597480 3.945806 6.265555 8.498019 5.894751 8.200575 6.991329 8.319210 3.442494 6.632446 3.446567 6.995090 9.853217 9.671050 10.374404 2.183171 7.628378 2.181774 7.946075 1.095815 8.237778 5.862214 4.982714 7.947270 4.347626 6.382308 4.348490 7.054798 10.616627 10.304133 11.444961 2.516295 8.126034 2.513928 8.651716 0.000000 9.541989 9.004409 5.485037 6.285017 6.618853 6.207754 3.945640 7.702025 7.074386 8.346057 8.066076 6.286476 7.515736 3.442635 5.941224 3.446378 8.360394 7.077332 8.092936 8.425903 2.183150 7.055706 2.181897 8.228395 1.095839 5.885644 7.179438 5.642902 7.965394 4.347835 5.068433 4.349193 9.277372 7.129051 8.835253 9.439494 2.516052 7.166349 2.513783 9.122791 0.000000 0.986049 3.681814 6.321317 4.792716 4.060655 7.177550 7.036345 2.627191 4.444389 2.010244 3.221757 5.031280 7.505244 8.301249 7.968286 6.783115 2.594473 5.000666 3.953007 8.532679 9.195882 8.943827 7.850723 9.205785 8.999401 6.636626 5.358896 6.071860 7.165236 8.725515 8.024058 5.940487 1.982625 6.021764 4.439785 8.981045 10.187391 9.666812 7.935714 10.093279 9.868149 0.000000 2.154790 0.993628 5.786107 4.413062 4.671309 6.015155 6.634657 3.873385 3.245920 2.448490 1.957445 6.075750 6.315228 8.034551 6.406944 6.333426 4.856771 6.715304 6.195025 6.953979 8.996581 7.036763 7.513852 7.295979 8.772285 6.455927 3.577225 6.824139 6.352228 8.487418 6.534440 5.345393 4.798017 7.809278 7.008706 7.448437 10.052328 7.585462 7.582237 8.008529 9.691587 3.114005 0.000000 0.2693217 0.1835412 0.1351403 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= 277 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 15259 LenP2D= 48243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 277 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.96063085200 -1036.08148244337 -0.120851591374 -1036.27398201004 -0.192499566669 -1036.28849966112 -0.014517651079 -1036.31537964158 -0.026879980465 -1036.31815721426 -0.002777572679 -1036.31838353447 -0.000226320212 -1036.31843392422 -0.000050389743 -1036.31843565330 -0.000001729083 -1036.31815975849 0.000275894813 -1036.31816128294 -0.000001524451 -1036.31816071706 0.000000565880 -1036.31816152385 -0.000000806792 -1036.31816152946 -0.000000005609 -1036.31816153049 -0.000000001028 -1036.31816153068 -0.000000000196 -1036.31816153070 -0.000000000016 -1036.31816153065 0.000000000049 -1036.31816153 18 1.032060816047e+03 -6.495344988877e+03 2.385414384350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27093880e-01 4.79494252e-01 -2.93628622e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022834319 -0.005136540 0.006271885 -0.012511174 -0.019531176 0.017042230 -0.002627592 0.002475918 -0.011969497 0.000739856 0.007779322 -0.012263474 0.012443680 0.004120261 -0.003938976 -0.003966054 0.006602304 -0.004489354 -0.004133081 -0.002731462 -0.007049641 -0.009081707 -0.006717407 0.006465462 -0.006403491 -0.007928175 0.007901038 0.009991821 0.006965293 -0.006335880 0.012836076 0.008790304 -0.007883117 0.016737300 -0.008350462 0.003906386 -0.001661320 -0.000918631 -0.002617990 0.001625307 0.000175981 -0.002229664 0.000391748 0.003748010 0.005927288 -0.003189420 -0.003624808 0.004404771 0.003071314 -0.014104719 0.010790005 -0.012781950 0.009706083 -0.006474193 -0.003594841 0.013311384 -0.010202226 -0.000775847 -0.007259352 -0.007955948 0.006802119 0.006048132 -0.006047533 0.006490053 -0.001005946 0.007801446 -0.002108887 0.002035092 0.009720808 0.007181707 -0.007503815 0.000490987 0.003345637 0.008606210 0.004758766 0.003209823 -0.002994506 0.011412341 -0.000568369 0.000129865 -0.001229447 0.000065368 0.001756632 -0.000529625 -0.003975669 0.001518751 -0.003784646 0.000627306 -0.002149947 -0.005486595 -0.000085230 0.002912634 0.001231251 -0.002544159 -0.002064075 0.000541136 -0.008088304 0.002171072 -0.000946705 0.001036544 0.003252039 -0.002603461 -0.004201155 0.001395089 -0.000610390 0.000327552 -0.003442258 -0.003666715 0.002927272 0.003392921 -0.002456772 0.003245451 -0.000388846 0.003564311 -0.001154720 0.001200516 0.004524993 0.003871343 -0.003956777 -0.000014738 0.001679736 0.004787197 0.002293435 0.001536344 -0.005082487 0.003862658 0.006103933 0.002010377 -0.002124608 0.022834319 0.006592877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.32781033086 -1036.32784012670 -0.000029795845 -1036.32783969837 0.000000428329 -1036.32784027323 -0.000000574863 -1036.32784028607 -0.000000012831 -1036.32784029254 -0.000000006475 -1036.32784029286 -0.000000000321 -1036.32784029287 -0.000000000011 -1036.32784029290 -0.000000000029 -1036.32784029 9 1.030999840938e+03 -6.441879320696e+03 2.359282346895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.807839 -18.786229 -9.966392 -9.963967 -9.927369 -9.920336 -9.919254 -9.916888 -9.916825 -9.914413 -9.913264 -9.912413 -9.907290 -9.906928 -9.905295 -9.904415 -9.904107 -9.903170 -9.902727 -9.902569 -9.902438 -9.902133 -9.900839 -9.899941 -9.898204 -0.987887 -0.959187 -0.801739 -0.782981 -0.769671 -0.750492 -0.726254 -0.694178 -0.676411 -0.672072 -0.671505 -0.667141 -0.658214 -0.617223 -0.579658 -0.565725 -0.548213 -0.546263 -0.538424 -0.534578 -0.515703 -0.503584 -0.487111 -0.466832 -0.462536 -0.450618 -0.434189 -0.416967 -0.412872 -0.408592 -0.401704 -0.394921 -0.393273 -0.390899 -0.383630 -0.373088 -0.370277 -0.368239 -0.362824 -0.349699 -0.343260 -0.338777 -0.329152 -0.322535 -0.319593 -0.315882 -0.311739 -0.307728 -0.302835 -0.299502 -0.292595 -0.290342 -0.289314 -0.265190 -0.242001 -0.226708 -0.223086 -0.221884 -0.211863 -0.209268 -0.174441 -0.069731 -0.045212 -0.040594 -0.035800 -0.031509 -0.029026 -0.001656 0.006663 0.052350 0.067691 0.084634 0.094674 0.094951 0.097281 0.105480 0.109885 0.119458 0.121817 0.129478 0.132716 0.137183 0.137964 0.140713 0.144646 0.148377 0.154290 0.158501 0.162489 0.165732 0.176572 0.187978 0.195992 0.197930 0.204204 0.213588 0.215589 0.220831 0.225157 0.230552 0.240591 0.244858 0.251791 0.253952 0.256490 0.260278 0.264516 0.272424 0.274107 0.276761 0.281008 0.294796 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4.817E-9 2.205E-5 9.6057308,-5.2319004,-4.3738304,-0.0171256,-0.5600426,1.0761527 C01 [X(C23H18O2)] -0.7155886 0.5600763 -0.3603188 @ -0.000023233 0.000016306 0.000029565 -0.000021122 0.000085595 -0.000059351 0.000027109 0.000010494 -0.000023176 -0.000078625 0.000001562 -0.000035270 0.000034590 -0.000025093 0.000012357 0.000027206 -0.000015673 0.000016643 -0.000018788 0.000013681 -0.000005712 -0.000004328 0.000003818 0.000011090 0.000007968 0.000015781 0.000007085 0.000032721 0.000027151 -0.000041210 -0.000034637 -0.000094158 0.000091604 -0.000017369 0.000014972 0.000005745 -0.000009167 -0.000012656 -0.000000920 -0.000001233 -0.000001582 -0.000002753 -0.000004088 0.000013514 -0.000031916 -0.000007957 -0.000001800 -0.000015230 -0.000018099 0.000044980 -0.000022366 0.000037519 -0.000010465 0.000003399 -0.000017017 -0.000030564 0.000026034 -0.000017047 0.000012302 -0.000011229 -0.000004307 -0.000003285 -0.000009483 -0.000001516 -0.000014990 -0.000000113 0.000005176 -0.000003473 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AuxInfo=1/0/N:24,25,20,22,21,23,18,19,13,15,14,16,12,17,9,6,7,5,8,4,11,3,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:43OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s8;s2s9s10;s5;s6;s7;s6;s7;s8;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000235619 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C23H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,13,15,14,16,12,17,9,6,7,5,8,4,11,3,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:43OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s8;s2s9s10;s5;s6;s7;s6;s7;s8;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4039.inp" -scrdir="/scratch/" chk=000235619-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 000235619 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000040 0.160951 0.022415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.330400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2015.2693014504 286 672 286 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,13,15,14,16,12,17,9,6,7,5,8,4,11,3,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:43OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s8;s2s9s10;s5;s6;s7;s6;s7;s8;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697303 0.000000 5.806636 4.979739 0.000000 4.267458 3.716514 1.540264 0.000000 3.819211 4.241770 2.589898 1.448816 0.000000 6.516893 5.091316 1.540535 2.564054 3.880401 0.000000 6.580175 5.852022 1.540216 2.569830 3.293617 2.557879 0.000000 2.527007 3.744696 3.923541 2.510955 1.454656 5.042909 4.619511 0.000000 3.689996 2.425300 2.556059 1.398353 2.455004 2.906637 3.539641 2.851205 0.000000 1.416920 2.434460 4.397119 2.856874 2.480080 5.184504 5.201133 1.430147 2.447560 0.000000 2.363538 1.398645 3.872033 2.457622 2.843493 4.307426 4.766573 2.460939 1.420184 1.400210 0.000000 4.997081 5.675819 2.996916 2.529764 1.434771 4.461969 3.361660 2.472087 3.785783 3.774761 4.277312 0.000000 6.852541 5.432270 2.549283 3.291162 4.457289 1.419121 3.820840 5.506160 3.510745 5.599010 4.747605 5.020545 0.000000 7.906802 7.243817 2.550755 3.831561 4.387423 3.286597 1.418962 5.785899 4.889454 6.516166 6.144155 4.056831 4.369711 0.000000 7.223126 5.428439 2.593586 3.526911 4.920512 1.416283 2.966551 6.001713 3.539845 5.960865 4.899418 5.568773 2.437648 3.605019 0.000000 6.319064 5.613842 2.591110 2.985183 3.586592 3.510036 1.416191 4.633390 3.636936 5.059723 4.641266 3.850331 4.875324 2.437543 3.552085 0.000000 3.007530 4.940918 5.084868 3.817509 2.495210 6.323185 5.634859 1.435263 4.286262 2.506531 3.783119 2.825125 6.735292 6.647441 7.339212 5.625788 0.000000 5.236211 6.495708 4.393583 3.809702 2.474849 5.848557 4.648760 2.848298 4.929606 4.278224 5.124693 1.397187 6.323207 5.209378 6.964582 4.986987 2.443977 0.000000 4.402558 6.186292 5.277165 4.319779 2.871204 6.660770 5.654575 2.465163 5.134258 3.780357 4.926081 2.448767 7.083424 6.417151 7.751106 5.780202 1.395650 1.428176 0.000000 7.804354 6.049160 3.859690 4.563713 5.796759 2.463141 4.979511 6.747088 4.495972 6.652937 5.644860 6.427495 1.411340 5.427904 2.822882 5.947127 8.015907 7.724626 8.441974 0.000000 8.838972 8.231075 3.860630 4.994492 5.434893 4.552816 2.463122 6.750691 5.986047 7.497900 7.170270 5.004129 5.705651 1.411579 4.578167 2.822835 7.506233 5.984582 7.188346 6.668015 0.000000 8.132386 6.044686 3.888989 4.736845 6.161353 2.459374 4.357719 7.158582 4.518040 6.960904 5.772870 6.866123 2.816122 4.833082 1.414331 4.919438 8.531528 8.260173 9.011841 2.442314 5.732031 0.000000 7.450410 6.837985 3.886987 4.377750 4.810757 4.716548 2.459205 5.792044 5.013369 6.271715 5.931035 4.838197 6.102489 2.816238 4.535409 1.414086 6.617471 5.792165 6.625562 7.098072 2.442502 5.804310 0.000000 8.401734 6.336793 4.389883 5.167258 6.537862 2.849993 5.201234 7.489263 4.930824 7.273284 6.109108 7.238187 2.448225 5.626560 2.452740 5.970285 8.836957 8.598033 9.323451 1.415055 6.684110 1.413128 6.976212 0.000000 8.642103 8.059469 4.389251 5.219913 5.616568 5.149655 2.849807 6.757896 6.042120 7.397134 7.084324 5.345706 6.459037 2.448303 4.980099 2.452562 7.497135 6.251530 7.286508 7.417768 1.415022 6.171351 1.413299 7.298536 0.000000 6.235452 5.714442 1.109968 2.139794 2.719882 2.122709 2.136622 4.122584 3.331519 4.833033 4.524966 2.696233 2.627315 2.642128 3.372316 3.390395 5.090915 4.016293 5.056128 4.007443 4.026937 4.532034 4.553947 4.790655 4.813146 0.000000 4.519532 2.610797 2.778376 2.174645 3.459353 2.546463 3.723401 3.943569 1.093423 3.417630 2.156155 4.696076 3.148387 5.010193 2.845260 3.841061 5.378762 5.922264 6.210424 3.867641 6.089767 3.622947 5.168751 4.074675 6.160615 3.669320 0.000000 5.961167 6.303974 2.618334 2.763632 2.188180 4.078892 2.774487 3.466917 4.150002 4.661308 4.928330 1.093632 4.689282 3.163928 5.163754 3.545033 3.918324 2.150717 3.433972 6.091421 4.138629 6.465555 4.437310 6.864136 4.693264 2.112485 4.887824 0.000000 6.611833 5.568109 2.727640 3.254734 4.135339 2.177210 4.147636 5.141043 3.666163 5.379001 4.752536 4.578113 1.097416 4.665558 3.431719 5.282832 6.240698 5.768686 6.508848 2.175911 6.064969 3.913522 6.553163 3.441253 6.890192 2.428836 3.595276 4.310853 0.000000 8.343678 7.681998 2.730946 4.153956 4.699283 3.258603 2.177521 6.149540 5.266740 6.930604 6.563512 4.256089 4.037201 1.097658 3.781049 3.431962 6.981438 5.388170 6.673092 5.055780 2.176144 4.853813 3.913861 5.408915 3.441436 2.436139 5.362926 3.254420 4.220217 0.000000 7.299195 5.582143 2.805958 3.680766 4.994919 2.175661 2.625106 6.062936 3.733464 6.049395 5.038557 5.601028 3.431909 3.295956 1.095367 2.847337 7.367194 6.967684 7.756120 3.918173 4.009563 2.177643 3.646944 3.442839 4.163192 3.722740 3.132017 5.190107 4.338365 3.763677 0.000000 5.419250 4.665843 2.801463 2.643338 3.265052 3.661169 2.175311 4.045803 2.961135 4.241461 3.774826 3.887243 4.971848 3.431800 3.707400 1.095772 5.127438 4.984343 5.525569 6.019129 3.918568 5.023722 2.178265 6.045469 3.443449 3.737444 3.228631 3.880331 5.367493 4.338443 3.060995 0.000000 2.707979 5.099509 6.073934 4.714355 3.498470 7.235414 6.644276 2.208245 4.948948 2.766997 4.160707 3.923891 7.601796 7.705594 8.208162 6.530114 1.099103 3.430955 2.146661 8.822725 8.537627 9.352128 7.492568 9.633809 8.446024 6.131767 6.018042 5.016862 7.104854 8.065233 8.233427 5.925974 0.000000 6.309350 7.573388 5.016954 4.692224 3.463907 6.478182 5.104460 3.943287 5.904617 5.373192 6.193737 2.164513 6.936568 5.389811 7.595207 5.521633 3.432357 1.095034 2.188923 8.339597 6.032724 8.897496 6.151439 9.231357 6.391311 4.491590 6.850952 2.474909 6.350767 5.479758 7.578953 5.692543 4.326052 0.000000 5.062332 7.100624 6.342926 5.415043 3.966454 7.737315 6.659287 3.457705 6.203624 4.667673 5.901657 3.438022 8.127147 7.337032 8.836759 6.751363 2.164009 2.191486 1.095281 9.484166 8.024666 10.101419 7.492694 10.397211 8.100101 6.066126 7.286009 4.332155 7.504146 7.573925 8.827143 6.516499 2.466117 2.519048 0.000000 8.279480 6.606520 4.725039 5.323396 6.440684 3.452588 5.937994 7.310572 5.241035 7.204240 6.259865 7.037587 2.176037 6.332597 3.918817 6.961389 8.514730 8.258348 8.933328 1.095955 7.604743 3.437566 8.137259 2.181073 8.426571 4.703505 4.680863 6.736147 2.502705 5.846112 5.014099 7.016047 9.279754 8.850773 9.936455 0.000000 9.859550 9.277966 4.726901 5.952105 6.345490 5.314889 3.452775 7.692963 6.990679 8.506489 8.201778 5.767017 6.340497 2.176546 5.335663 3.918835 8.377244 6.656659 7.937692 7.226734 1.096017 6.362665 3.437711 7.241005 2.180941 4.721920 7.072397 4.811596 6.667407 2.503199 4.843173 5.014565 9.427669 6.552178 8.714422 8.104816 0.000000 8.823463 6.599149 4.767793 5.586196 7.017372 3.447955 4.992982 7.976808 5.274737 7.704745 6.464286 7.740014 3.912111 5.407678 2.176268 5.346869 9.364149 9.134495 9.874652 3.437519 6.097608 1.096008 6.042412 2.178739 6.392766 5.486138 4.318382 7.330754 5.009513 5.533408 2.501994 5.446502 10.160677 9.770102 10.965931 4.346502 6.692938 0.000000 7.547180 6.980647 4.765455 5.014301 5.374425 5.563706 3.447997 6.146749 5.462107 6.504997 6.195221 5.508950 6.967626 3.912285 5.271040 2.176374 6.916317 6.346020 7.011786 7.922826 3.437610 6.479081 1.096065 7.716550 2.178760 5.508662 5.618961 5.263688 7.444596 5.009911 4.303811 2.503173 7.685295 6.745114 7.825717 8.978685 4.346446 6.604216 0.000000 9.260175 7.069181 5.485644 6.226547 7.597479 3.945806 6.265554 8.498018 5.894751 8.200575 6.991329 8.319210 3.442494 6.632446 3.446567 6.995090 9.853217 9.671051 10.374404 2.183170 7.628378 2.181774 7.946074 1.095815 8.237778 5.862213 4.982714 7.947270 4.347625 6.382307 4.348490 7.054798 10.616627 10.304132 11.444961 2.516295 8.126034 2.513928 8.651715 0.000000 9.541989 9.004409 5.485037 6.285016 6.618852 6.207753 3.945639 7.702025 7.074385 8.346056 8.066076 6.286475 7.515735 3.442634 5.941223 3.446378 8.360394 7.077332 8.092936 8.425902 2.183149 7.055705 2.181897 8.228394 1.095838 5.885644 7.179437 5.642902 7.965393 4.347834 5.068433 4.349193 9.277372 7.129051 8.835253 9.439494 2.516051 7.166349 2.513783 9.122790 0.000000 0.986049 3.681814 6.321317 4.792715 4.060656 7.177550 7.036345 2.627192 4.444389 2.010244 3.221757 5.031280 7.505243 8.301249 7.968285 6.783115 2.594474 5.000666 3.953007 8.532680 9.195883 8.943826 7.850724 9.205785 8.999402 6.636627 5.358896 6.071860 7.165235 8.725516 8.024058 5.940487 1.982625 6.021764 4.439785 8.981045 10.187391 9.666812 7.935714 10.093279 9.868149 0.000000 2.154790 0.993627 5.786106 4.413061 4.671309 6.015155 6.634657 3.873385 3.245920 2.448490 1.957445 6.075750 6.315227 8.034550 6.406943 6.333426 4.856772 6.715304 6.195025 6.953979 8.996581 7.036763 7.513852 7.295979 8.772285 6.455927 3.577225 6.824139 6.352227 8.487417 6.534439 5.345392 4.798017 7.809278 7.008706 7.448437 10.052328 7.585461 7.582237 8.008528 9.691587 3.114005 0.000000 C23H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,13,15,14,16,12,17,9,6,7,5,8,4,11,3,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:43OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s8;s2s9s10;s5;s6;s7;s6;s7;s8;s12;s17s18;s13;s14;s15;s16;s20s22;s21s23;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2693217 0.1835412 0.1351403 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= 17391 NPrTT= 89832 LenC2= 15259 LenP2D= 48243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.99517953896 -1036.10153547423 -0.106355935270 -1036.27978903709 -0.178253562864 -1035.93671467885 0.343074358240 -1036.29140014706 -0.354685468205 -1036.32707369757 -0.035673550513 -1036.32786709375 -0.000793396178 -1036.32792651619 -0.000059422436 -1036.32793150005 -0.000004983867 -1036.32783130412 0.000100195929 -1036.32783140898 -0.000000104854 -1036.32783183283 -0.000000423850 -1036.32783237556 -0.000000542728 -1036.32783243049 -0.000000054933 -1036.32783243215 -0.000000001662 -1036.32783243253 -0.000000000375 -1036.32783243256 -0.000000000034 -1036.32783243257 -0.000000000014 -1036.32783243 18 1.030999861855e+03 -6.441879454845e+03 2.359282459107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034906. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.34D+02 1.46D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.62D+02 2.53D+00. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 6.92D-01 6.05D-02. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.93D-04 1.70D-03. 96 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.05D-07 2.81D-05. 19 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.33D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 6.65D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.765 -15.463 275.271 7.713 -21.243 202.628 525.843 -34.532 547.683 15.513 -92.395 441.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5895.200S 2017-12-17T06:13:39.000+01:00 -18.80784 -18.78623 -9.96639 -9.96396 -9.92737 -9.92033 -9.91926 -9.91689 -9.91682 -9.91441 -9.91326 -9.91241 -9.90729 -9.90693 -9.90530 -9.90442 -9.90411 -9.90318 -9.90273 -9.90256 -9.90244 -9.90213 -9.90084 -9.89994 -9.89820 -0.98789 -0.95919 -0.80174 -0.78298 -0.76967 -0.75049 -0.72625 -0.69418 -0.67641 -0.67207 -0.67150 -0.66714 -0.65821 -0.61722 -0.57966 -0.56573 -0.54821 -0.54626 -0.53842 -0.53458 -0.51570 -0.50358 -0.48711 -0.46683 -0.46254 -0.45062 -0.43419 -0.41697 -0.41287 -0.40859 -0.40170 -0.39492 -0.39327 -0.39090 -0.38363 -0.37308 -0.37028 -0.36823 -0.36282 -0.34970 -0.34326 -0.33878 -0.32915 -0.32254 -0.31959 -0.31588 -0.31174 -0.30773 -0.30283 -0.29950 -0.29260 -0.29034 -0.28931 -0.26519 -0.24200 -0.22671 -0.22308 -0.22188 -0.21186 -0.20927 -0.17444 -0.06973 -0.04521 -0.04059 -0.03580 -0.03151 -0.02903 -0.00165 0.00667 0.05235 0.06769 0.08463 0.09467 0.09495 0.09728 0.10548 0.10989 0.11946 0.12182 0.12948 0.13272 0.13719 0.13797 0.14071 0.14465 0.14838 0.15429 0.15850 0.16249 0.16573 0.17657 0.18798 0.19600 0.19794 0.20421 0.21359 0.21559 0.22084 0.22517 0.23055 0.24060 0.24487 0.25182 0.25396 0.25649 0.26028 0.26452 0.27245 0.27411 0.27679 0.28101 0.29480 0.29863 0.30667 0.31000 0.31554 0.32346 0.32948 0.33516 0.33890 0.34323 0.34616 0.34975 0.35311 0.35492 0.35995 0.36352 0.36426 0.37146 0.37442 0.37706 0.38710 0.38947 0.39155 0.39288 0.39660 0.40415 0.40631 0.41068 0.41148 0.41860 0.42523 0.43133 0.43418 0.43797 0.43878 0.44946 0.45360 0.46028 0.46750 0.47011 0.47136 0.48205 0.49773 0.50526 0.51421 0.52415 0.53351 0.53831 0.54780 0.54938 0.55911 0.57618 0.57652 0.58534 0.59565 0.59876 0.60555 0.62195 0.62568 0.63425 0.63637 0.64463 0.64603 0.65403 0.65892 0.67427 0.68435 0.69277 0.70013 0.70672 0.71958 0.74070 0.74814 0.75754 0.77782 0.78369 0.79448 0.79806 0.83787 0.86573 0.88705 0.89162 0.89293 0.91595 0.92279 0.92727 0.93697 0.94127 0.95677 0.96112 0.97611 0.98368 0.98718 1.01662 1.02475 1.03161 1.03859 1.05080 1.06387 1.09030 1.10387 1.11462 1.11571 1.13732 1.14236 1.14618 1.17803 1.18143 1.20055 1.20080 1.24146 1.24771 1.26398 1.29976 1.30266 1.33551 1.36534 1.38497 1.44234 1.45986 1.49702 1.51119 1.53329 1.72385 1.76356 22.26098 22.36794 22.39656 22.47521 22.55520 22.56131 22.56727 22.57373 22.58330 22.59859 22.62438 22.65623 22.66925 22.67203 22.68695 22.69323 22.71727 22.73788 22.75619 22.77585 22.78573 22.78945 22.81903 41.50671 41.53258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.467989 -0.429455 -0.494479 0.396666 0.186952 0.434698 0.457365 0.463771 -0.553392 -0.208560 0.115927 -0.384172 -0.418227 -0.422953 -0.377757 -0.384634 -0.417327 -0.285029 -0.271374 -0.236426 -0.234331 -0.244167 -0.238187 -0.242833 -0.246020 0.216125 0.284468 0.257177 0.236427 0.237039 0.256436 0.255038 0.188917 0.229430 0.229686 0.224255 0.224171 0.224755 0.225035 0.226609 0.226886 0.376127 0.383351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C C C C C C C C C C C C C -0.091862 -0.046104 -0.278354 0.396666 0.186952 0.434698 0.457365 0.463771 -0.268924 -0.208560 0.115927 -0.126995 -0.181800 -0.185914 -0.121321 -0.129596 -0.228410 -0.055599 -0.041689 -0.012171 -0.010160 -0.019412 -0.013151 -0.016224 -0.019133 0.00000 -7.08726453e-01 5.76836391e-01 -3.47390596e-01 2.86764523e+02 -1.54626737e+01 2.75270600e+02 7.71300737e+00 -2.12431254e+01 2.02627617e+02 -9.4607 -8.5322 -2.6761 -0.0005 -0.0004 0.0002 14.6288 27.9540 38.7884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5149 27.8615 38.5816 44.9493 47.8502 57.7419 66.4842 104.9854 165.9118 170.6521 178.9280 215.9043 232.9484 251.9667 264.6797 282.3024 291.7224 293.8202 369.7635 402.4620 404.7672 424.8658 436.6278 468.2099 477.8093 491.7815 494.3050 515.0075 556.6896 575.6264 598.0008 615.3146 616.9151 636.6793 644.0752 671.9230 690.3930 705.7212 707.2529 710.4095 747.8034 756.2626 765.8878 788.1521 823.7527 829.1733 855.4036 858.0472 862.5123 867.1736 911.5701 926.1044 933.8155 944.1451 952.3873 978.5288 980.3742 982.5625 990.3347 991.1123 995.2086 996.9810 1017.8514 1027.4202 1030.1675 1039.8142 1072.6785 1081.3556 1084.1513 1145.2009 1168.7532 1171.1440 1171.3586 1180.0014 1181.9424 1186.7806 1188.4883 1190.6501 1203.6468 1249.4494 1260.1744 1267.2661 1293.6441 1321.8810 1335.2833 1340.0026 1375.7228 1381.4802 1386.7027 1412.6078 1426.1506 1437.4386 1441.6318 1447.1089 1463.7649 1480.3606 1481.3417 1525.8959 1590.0041 1592.9629 1605.6064 1609.0658 1612.0133 1612.7691 1635.0586 2971.0919 3086.8819 3111.9346 3114.8346 3122.9862 3124.5416 3134.8850 3135.2791 3136.7473 3145.2104 3147.2674 3152.2705 3161.6727 3162.4943 3166.0937 3168.6695 3526.4746 3627.0992 4.2903 3.7750 3.0511 3.4558 1.8688 5.2369 5.0239 6.1638 2.6570 5.4226 6.1981 5.1517 4.4987 4.7940 4.7862 4.9497 5.2447 5.0241 5.6295 2.8130 2.8321 3.7087 5.6424 5.4643 3.8284 3.9916 1.1764 3.1131 5.1322 4.6507 5.3096 6.3886 6.3080 5.4532 4.6529 4.3502 5.3286 1.6991 1.7700 5.2820 2.0463 1.5386 2.1623 2.2715 2.8357 3.6714 1.2508 1.2641 3.2395 2.0910 1.6595 1.4797 1.6064 1.4345 3.5710 1.3935 1.4043 1.3459 5.7027 6.1008 1.3198 1.3176 4.2879 2.1941 2.4629 2.1529 3.8908 1.6775 1.6670 1.5336 1.5975 1.0624 1.0556 1.5323 1.2759 1.6465 1.1748 1.1146 2.4367 1.6748 1.7950 1.5716 1.6035 1.5624 1.8430 1.3193 4.8155 2.8294 5.7238 5.8718 4.1184 2.2695 2.1907 2.7406 3.1022 2.2523 2.2372 4.0918 6.1435 5.9903 7.5339 6.0007 5.8154 6.1040 6.8735 1.0815 1.0879 1.0873 1.0868 1.0859 1.0863 1.0911 1.0874 1.0915 1.0957 1.0956 1.0929 1.1014 1.1014 1.0915 1.0989 1.0647 1.0661 0.0005 0.0017 0.0027 0.0041 0.0025 0.0103 0.0131 0.0400 0.0431 0.0930 0.1169 0.1415 0.1438 0.1793 0.1976 0.2324 0.2630 0.2555 0.4535 0.2685 0.2734 0.3944 0.6338 0.7058 0.5150 0.5688 0.1694 0.4865 0.9371 0.9079 1.1187 1.4251 1.4145 1.3024 1.1372 1.1572 1.4964 0.4986 0.5216 1.5706 0.6742 0.5185 0.7473 0.8313 1.1337 1.4872 0.5392 0.5483 1.4199 0.9264 0.8125 0.7477 0.8253 0.7534 1.9084 0.7862 0.7952 0.7656 3.2953 3.5309 0.7702 0.7717 2.6173 1.3646 1.5400 1.3715 2.6377 1.1557 1.1544 1.1850 1.2857 0.8585 0.8534 1.2571 1.0502 1.3663 0.9777 0.9310 2.0800 1.5404 1.6795 1.4871 1.5811 1.6085 1.9361 1.3958 5.3698 3.1816 6.4848 6.9034 4.9353 2.7629 2.6825 3.3814 3.9162 2.9081 2.8925 5.6132 9.1509 8.9560 11.4433 9.1538 8.9036 9.3543 10.8267 5.6247 6.1078 6.2037 6.2128 6.2399 6.2483 6.3176 6.2977 6.3276 6.3861 6.3937 6.3985 6.4868 6.4900 6.4465 6.5006 7.8011 8.2635 4.4377 0.8079 11.7578 17.4872 46.3096 0.4748 0.7375 0.1801 49.5406 1.8610 1.7527 0.1355 0.9815 0.7600 0.2102 1.0487 4.8329 4.6940 2.9661 0.2226 0.1217 12.6181 5.8692 1.8509 2.5770 5.6995 104.9059 25.9247 17.8621 14.0017 42.0766 3.2382 4.1873 8.9331 12.5616 1.8144 18.4807 69.5050 49.2950 2.8236 30.3956 89.4691 19.4134 3.0308 15.1729 8.8290 0.1162 0.1713 12.8055 3.6304 6.9300 4.9368 3.3799 1.1476 10.6124 0.0162 0.0093 0.1261 0.5603 1.1805 0.3277 0.2876 3.2052 14.6198 7.7320 10.7637 94.2839 2.6044 19.3040 134.7605 45.2657 1.3589 0.0203 12.7546 40.2528 86.6820 5.1413 1.6558 2.4932 160.2271 41.7748 1.3993 9.6668 5.8677 0.0766 1.0074 24.1918 51.2717 2.5519 5.5614 31.4787 8.3779 3.4167 23.7796 37.1692 16.1764 26.8366 12.3629 4.3778 0.0531 1.1008 19.3972 33.8529 5.7489 68.9041 10.9582 26.8453 7.3309 7.3061 0.0768 0.0505 12.1564 6.7225 18.3411 31.3887 33.7865 29.5137 34.6320 25.6416 1.3391 19.9871 83.5616 43.2314 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.03 -0.04 -0.02 -0.11 -0.14 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.03 0.01 -0.02 0.02 -0.01 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.05 -0.05 -0.01 -0.03 -0.03 -0.01 -0.06 -0.07 0.00 0.03 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