Gaussian 09 GINC-KIMIK2025 CBGUSER 000259798 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:20,22,19,17,21,18,15,14,16,9,10,7,12,5,4,6,8,11,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;s5;s6s9;s1s2s6;s8;s1s3s8;s4;s5;s8;s14;s12;s15s17;s12;s16;s18s21;s7;s10;s9;s14;s15;s16;s18;s17;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29515.inp" -scrdir="/scratch/" chk=000259798.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 000259798 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 11 13 3 11 13 5 7 14 9 15 7 10 11 23 12 13 16 10 25 24 18 20 17 26 19 27 21 28 19 30 22 29 31 32 33 34 22 35 36 1.413 1.4185 1.3557 1.3424 1.3439 1.42 1.4281 1.4321 1.4322 1.431 1.3811 1.4321 1.4522 1.0941 1.4142 1.4499 1.4115 1.37 1.0899 1.0912 1.4084 1.487 1.372 1.09 1.3724 1.0891 1.3903 1.0926 1.4263 1.0893 1.3921 1.0897 1.0896 1.0961 1.1048 1.1048 1.4025 1.0883 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 2 5 5 7 4 4 9 7 7 10 4 4 6 12 12 13 5 5 10 6 6 9 1 1 2 8 8 18 1 1 3 4 4 17 5 5 19 8 8 21 14 14 19 12 12 22 15 15 17 12 12 12 32 32 33 16 16 22 18 18 21 1 2 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 20 20 20 21 21 21 22 22 22 13 11 13 7 14 14 9 15 15 10 11 11 6 23 23 13 16 16 10 25 25 9 24 24 2 6 6 18 20 20 3 8 8 17 26 26 19 27 27 21 28 28 19 30 30 22 29 29 17 31 31 32 33 34 33 34 34 22 35 35 21 36 36 103.8724 108.84 109.1151 119.4039 119.2508 121.3453 119.2237 119.1551 121.6213 120.5915 119.8709 119.5376 120.0652 119.2213 120.7135 121.7164 119.9048 118.3788 120.6913 118.6094 120.6993 120.0244 118.5635 121.4122 109.2918 117.9814 132.7268 118.6075 121.8315 119.5611 108.8807 116.6679 134.4514 120.3472 118.6507 121.0022 120.3571 118.7064 120.9365 120.5659 119.2347 120.1995 120.3878 120.9002 118.7119 120.9856 119.2781 119.7363 120.5021 120.8535 118.6445 113.5125 111.6195 111.623 107.3028 107.2976 104.9963 119.6831 120.2516 120.0654 120.2532 119.9856 119.7612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 3 3 2 2 7 7 14 14 5 5 14 14 5 5 7 7 4 4 15 15 4 4 9 9 10 10 11 11 7 7 11 11 7 7 10 10 13 13 16 16 12 12 16 16 12 12 13 13 5 5 25 25 8 8 20 20 8 8 8 18 18 18 4 4 26 26 5 5 27 27 8 8 28 28 14 14 30 30 12 12 29 29 16 16 35 35 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 11 11 13 13 3 11 11 13 13 5 5 5 5 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 2 6 3 8 13 1 6 1 8 9 15 9 15 6 23 6 23 17 26 17 26 10 25 10 25 19 27 19 27 4 23 4 23 9 24 9 24 1 2 1 2 18 20 18 20 1 3 1 3 21 28 21 28 6 24 6 24 22 29 22 29 32 33 34 32 33 34 19 30 19 30 17 31 17 31 22 35 22 35 15 31 15 31 21 36 21 36 18 36 18 36 -0.0047 179.9988 0.0035 -179.9949 -0.002 0.0043 -179.9999 -0.0011 179.997 -0.0008 179.9993 179.9995 -0.0005 0.0001 -179.9998 179.9999 0.0 0.0002 -179.9995 -179.9995 0.0008 0.0007 -179.9997 -179.9994 0.0002 0.0004 -179.9996 -179.9995 0.0004 0.0006 -179.9995 -179.9992 0.0007 -0.0007 179.9996 179.9991 -0.0006 179.9833 -0.0122 -0.0165 179.9879 179.9919 -0.0104 -0.0064 179.9914 179.9995 0.0016 -0.0022 179.9998 0.0063 -179.9957 -179.992 0.0061 0.0 179.9997 -179.9995 0.0002 0.0015 -179.9967 -179.9963 0.0056 179.9966 -58.5823 58.5796 -0.0057 121.4154 -121.4227 0.0002 -179.9999 179.9998 -0.0002 -0.0001 179.9998 180.0 -0.0002 -0.0012 179.9997 -179.9992 0.0017 -0.0002 179.9999 179.9998 0.0 0.0035 -179.9935 -179.9983 0.0046 -0.0037 179.9934 179.9954 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10504 LenP2D= 33594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00936 0.01395 0.01428 0.01529 0.01655 0.01688 0.01703 0.01719 0.01731 0.01778 0.01781 0.01820 0.01893 0.01930 0.01935 0.01940 0.02008 0.02046 0.02054 0.02064 0.02070 0.02083 0.02095 0.02112 0.02122 0.02134 0.02161 0.02170 0.02207 0.02215 0.02272 0.07240 0.07333 0.14208 0.15767 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16057 0.16164 0.18801 0.21406 0.22000 0.22127 0.22335 0.22686 0.22918 0.23671 0.24385 0.24503 0.24757 0.25000 0.25001 0.25008 0.25125 0.27573 0.33072 0.33161 0.33550 0.34212 0.34352 0.34533 0.34677 0.34776 0.34817 0.34833 0.34857 0.34875 0.34902 0.34983 0.35108 0.36145 0.37056 0.38255 0.38606 0.38918 0.39062 0.39630 0.40353 0.40948 0.41061 0.41195 0.41698 0.42204 0.43755 0.45236 0.46065 0.47138 0.47707 0.48564 0.49387 0.49899 0.52806 0.55903 0.58422 RFO step: Lambda=-6.17734925D-07. 1 2 0.00090852 0.00000063 0.00000020 0.00000008 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 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 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 2.67584 2.69717 2.70729 2.53336 2.54048 2.74257 2.69761 2.71322 2.71193 2.70711 2.65567 2.71826 2.75347 2.07044 2.71210 2.75900 2.69421 2.63031 2.07150 2.06738 2.67879 2.86226 2.63810 2.07161 2.64081 2.07200 2.65679 2.06717 2.70679 2.06975 2.66745 2.07119 2.07011 2.08449 2.08726 2.08741 2.67234 2.06911 2.07029 1.80052 1.86834 1.87448 2.08150 2.07691 2.12478 2.07243 2.07750 2.13325 2.09384 2.08291 2.10644 2.10760 2.09569 2.07989 2.12430 2.09594 2.06295 2.11431 2.07486 2.09402 2.09669 2.07923 2.10726 1.94745 2.08657 2.24917 2.05238 2.14796 2.08284 1.93398 2.06106 2.28814 2.10583 2.07507 2.10228 2.10621 2.07657 2.10041 2.11067 2.07540 2.09712 2.09952 2.09718 2.08648 2.13190 2.06592 2.08537 2.10040 2.09676 2.08603 1.92906 1.94743 1.94731 1.90294 1.90235 1.83174 2.08512 2.09505 2.10302 2.09037 2.09324 2.09958 0.00047 -3.14129 -0.00056 -3.14127 -0.00015 -0.00022 3.14155 0.00045 3.14101 -0.00016 3.14144 3.14132 -0.00027 0.00015 -3.14159 -3.14133 0.00012 0.00010 -3.14134 3.14158 0.00014 0.00001 3.14149 -3.14158 -0.00011 0.00023 -3.14136 -3.14136 0.00023 0.00001 -3.14144 -3.14157 0.00017 -0.00016 3.14157 3.14142 -0.00004 -3.13820 0.00321 0.00341 -3.13837 -3.14114 0.00037 -0.00011 3.14140 -3.13994 0.00275 0.00221 -3.13829 -0.00008 3.14143 3.14097 -0.00070 0.00015 -3.14158 -3.14133 0.00013 0.00029 -3.14150 -3.14122 0.00017 -3.13882 -1.01823 1.02461 0.00268 2.12328 -2.11707 0.00011 -3.14150 3.14155 -0.00006 -0.00002 -3.14150 3.14157 0.00009 0.00009 3.14153 -3.14142 0.00002 -0.00015 3.14133 3.14146 -0.00025 -0.00028 3.14135 3.14151 -0.00004 0.00008 -3.14155 -3.14135 0.00020 0.00014 0.00017 0.00012 -0.00005 -0.00005 -0.00010 0.00010 0.00006 0.00006 0.00008 -0.00002 0.00010 0.00007 0.00000 -0.00005 0.00009 0.00010 0.00003 0.00002 -0.00001 0.00006 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00005 -0.00002 0.00010 0.00002 0.00005 0.00001 0.00002 0.00004 0.00003 0.00003 0.00006 0.00002 0.00002 0.00010 0.00007 0.00006 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00005 -0.00001 0.00005 -0.00003 0.00001 -0.00005 0.00004 -0.00015 0.00001 0.00014 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00012 0.00003 0.00009 0.00003 -0.00011 0.00008 -0.00012 0.00010 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00012 0.00014 -0.00003 0.00000 0.00021 -0.00021 -0.00013 -0.00004 0.00017 0.00000 0.00022 -0.00022 0.00013 0.00022 0.00015 -0.00020 -0.00022 -0.00012 0.00007 0.00005 -0.00012 0.00001 0.00012 -0.00013 -0.00159 -0.00090 0.00194 0.00078 0.00055 0.00070 -0.00007 -0.00159 -0.00024 0.00005 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00006 0.00005 0.00004 0.00003 -0.00024 0.00058 -0.00022 0.00060 -0.00013 -0.00015 0.00002 0.00000 0.00079 -0.00064 0.00064 -0.00079 -0.00002 -0.00003 0.00012 0.00011 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00015 0.00013 0.00023 0.00014 0.00012 0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 2.67609 2.69751 2.70744 2.53328 2.54035 2.74224 2.69784 2.71334 2.71206 2.70728 2.65555 2.71848 2.75362 2.07044 2.71192 2.75918 2.69435 2.63031 2.07153 2.06735 2.67888 2.86208 2.63808 2.07164 2.64075 2.07204 2.65685 2.06711 2.70700 2.06979 2.66749 2.07120 2.07014 2.08460 2.08734 2.08751 2.67245 2.06915 2.07034 1.80083 1.86856 1.87464 2.08150 2.07699 2.12469 2.07253 2.07757 2.13309 2.09385 2.08307 2.10627 2.10759 2.09540 2.08020 2.12377 2.09597 2.06345 2.11426 2.07472 2.09420 2.09664 2.07911 2.10744 1.94710 2.08654 2.24955 2.05252 2.14753 2.08313 1.93366 2.06127 2.28826 2.10575 2.07496 2.10247 2.10614 2.07642 2.10063 2.11055 2.07554 2.09709 2.09952 2.09739 2.08627 2.13177 2.06588 2.08554 2.10040 2.09698 2.08581 1.92919 1.94765 1.94746 1.90274 1.90213 1.83162 2.08518 2.09510 2.10290 2.09038 2.09336 2.09945 -0.00112 3.14100 0.00138 -3.14048 0.00041 0.00049 3.14149 -0.00114 3.14077 -0.00011 3.14148 3.14134 -0.00025 0.00012 3.14154 -3.14133 0.00009 0.00009 -3.14134 3.14154 0.00011 0.00000 3.14145 -3.14159 -0.00014 0.00023 -3.14135 -3.14137 0.00023 -0.00001 -3.14144 -3.14157 0.00018 -0.00010 -3.14157 3.14146 -0.00001 -3.13843 0.00379 0.00319 -3.13777 -3.14127 0.00023 -0.00009 3.14140 -3.13916 0.00210 0.00285 -3.13908 -0.00010 3.14141 3.14109 -0.00059 0.00011 3.14157 -3.14134 0.00013 0.00028 -3.14153 -3.14122 0.00016 -3.13867 -1.01810 1.02484 0.00282 2.12339 -2.11686 0.00011 -3.14150 3.14153 -0.00007 -0.00003 -3.14150 3.14155 0.00008 0.00011 3.14153 -3.14140 0.00003 -0.00014 3.14133 3.14147 -0.00025 -0.00027 3.14136 3.14154 -0.00001 0.00007 -3.14157 -3.14135 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000042 0.003366 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.619374e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 11 13 3 11 13 5 7 14 9 15 7 10 11 23 12 13 16 10 25 24 18 20 17 26 19 27 21 28 19 30 22 29 31 32 33 34 22 35 36 1.416 1.4273 1.4326 1.3406 1.3444 1.4513 1.4275 1.4358 1.4351 1.4325 1.4053 1.4384 1.4571 1.0956 1.4352 1.46 1.4257 1.3919 1.0962 1.094 1.4176 1.5146 1.396 1.0962 1.3975 1.0965 1.4059 1.0939 1.4324 1.0953 1.4116 1.096 1.0955 1.1031 1.1045 1.1046 1.4141 1.0949 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 3 2 5 5 7 4 4 9 7 7 10 4 4 6 12 12 13 5 5 10 6 6 9 1 1 2 8 8 18 1 1 3 4 4 17 5 5 19 8 8 21 14 14 19 12 12 22 15 15 17 12 12 12 32 32 33 16 16 22 18 18 21 1 2 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 20 20 20 21 21 21 22 22 22 13 11 13 7 14 14 9 15 15 10 11 11 6 23 23 13 16 16 10 25 25 9 24 24 2 6 6 18 20 20 3 8 8 17 26 26 19 27 27 21 28 28 19 30 30 22 29 29 17 31 31 32 33 34 33 34 34 22 35 35 21 36 36 103.1622 107.0482 107.3998 119.2612 118.998 121.7407 118.7416 119.032 122.2264 119.9682 119.3417 120.6901 120.7566 120.0745 119.169 121.7132 120.0884 118.1984 121.141 118.8807 119.9784 120.1314 119.1313 120.7373 111.5809 119.5514 128.8677 117.5926 123.0692 119.3382 110.8089 118.09 131.101 120.6553 118.893 120.4517 120.6769 118.9785 120.3446 120.9325 118.9116 120.1559 120.2939 120.1594 119.5467 122.1487 118.3686 119.4827 120.3439 120.1353 119.5208 110.527 111.5794 111.5725 109.0307 108.9967 104.9507 119.4683 120.0375 120.4941 119.7694 119.9336 120.297 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 3 3 2 2 7 7 14 14 5 5 14 14 5 5 7 7 4 4 15 15 4 4 9 9 10 10 11 11 7 7 11 11 7 7 10 10 13 13 16 16 12 12 16 16 12 12 13 13 5 5 25 25 8 8 20 20 8 8 8 18 18 18 4 4 26 26 5 5 27 27 8 8 28 28 14 14 30 30 12 12 29 29 16 16 35 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 11 11 13 13 3 11 11 13 13 5 5 5 5 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 2 6 3 8 13 1 6 1 8 9 15 9 15 6 23 6 23 17 26 17 26 10 25 10 25 19 27 19 27 4 23 4 23 9 24 9 24 1 2 1 2 18 20 18 20 1 3 1 3 21 28 21 28 6 24 6 24 22 29 22 29 32 33 34 32 33 34 19 30 19 30 17 31 17 31 22 35 22 35 15 31 15 31 21 36 21 36 18 36 18 0.0267 180.0176 -0.032 -179.9814 -0.0083 -0.0124 179.9978 0.0258 179.9665 -0.009 179.991 179.9846 -0.0154 0.0085 180.0001 -179.9848 0.0068 0.0059 -179.9856 179.9993 0.0078 0.0005 179.9939 -179.9995 -0.0061 0.0132 -179.9869 -179.9868 0.0131 0.0004 -179.9913 -179.9986 0.0097 -0.0091 -180.0013 179.9899 -0.0023 -179.8054 0.1837 0.1956 -179.8153 -179.9739 0.0214 -0.0063 179.989 -179.9054 0.1574 0.1264 -179.8108 -0.0044 179.991 179.9644 -0.0403 0.0086 180.0007 -179.9848 0.0073 0.0166 -179.9949 -179.9789 0.0096 -179.8414 -58.3404 58.7056 0.1538 121.6548 -121.2992 0.006 -179.9948 179.9974 -0.0034 -0.0013 -179.9947 179.9988 0.0054 0.0052 179.9962 -179.9901 0.0009 -0.0085 179.9849 179.9923 -0.0143 -0.0161 179.9861 179.9955 -0.0022 0.0048 -179.9975 -179.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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0.24617 1.17436 0.81412 0.75281 0.52445 0.91865 0.94562 0.76505 -0.04793 0.15791 0.24206 1.17440 0.81410 0.75867 0.50978 0.94057 0.93019 0.74451 0.10093 0.01355 0.23431 0.51175 0.20953 0.51482 0.22470 0.51802 0.23799 0.51811 0.23306 0.51892 0.23631 0.51512 0.22493 0.51872 0.23812 0.51845 0.24579 0.51850 0.24684 0.51508 0.26262 0.50449 0.24608 0.50448 0.24605 0.51870 0.24455 0.51831 0.24751 -0.7154 3.1400 0.2296 3.2286 -92.8323 -121.4835 -133.4994 2.9215 -0.4149 0.5575 23.1061 -5.5451 -17.5610 2.9215 -0.4149 0.5575 -19.2839 46.6544 28.1156 -19.3235 6.3161 7.7442 3.9272 -6.2977 13.4611 -2.0640 -10468.6409 -1432.5973 -164.5366 94.8238 65.4777 116.7800 -44.2789 112.5827 -48.8487 -2043.6156 -2326.2969 -292.9734 17.8017 37.8005 4.0517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:20,22,19,17,21,18,15,14,16,9,10,7,12,5,4,6,8,11,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;s5;s6s9;s1s2s6;s8;s1s3s8;s4;s5;s8;s14;s12;s15s17;s12;s16;s18s21;s7;s10;s9;s14;s15;s16;s18;s17;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280056 0.000000 2.282048 1.432635 0.000000 4.945014 4.419348 5.792666 0.000000 5.163641 5.256714 6.503663 1.451305 0.000000 2.482589 2.524244 3.664178 2.462629 2.856169 0.000000 3.758287 2.992456 4.375565 1.427516 2.483830 1.405318 0.000000 2.476106 3.681613 2.553332 7.362357 7.639484 4.917440 6.083008 0.000000 4.281459 4.971405 6.010120 2.483707 1.435091 2.452879 2.839171 6.705012 0.000000 2.889625 3.794460 4.699775 2.853934 2.462288 1.438443 2.462431 5.319747 1.391898 0.000000 1.415991 1.340598 2.230647 3.788546 4.313232 1.457071 2.470778 3.612711 3.786179 2.516279 0.000000 3.805574 4.479092 3.105160 8.540005 8.941675 6.146966 7.194286 1.435182 8.080140 6.689057 4.751498 0.000000 1.427281 2.238667 1.344362 6.014976 6.436075 3.620922 4.687401 1.459998 5.664479 4.278394 2.227682 2.528689 0.000000 6.235723 5.341218 6.767655 1.435775 2.487580 3.783824 2.501147 8.584153 3.790971 4.289435 4.971766 9.677731 7.183185 0.000000 6.570411 6.660503 7.929668 2.485232 1.432540 4.288423 3.785421 9.042813 2.510828 3.780849 5.745411 10.360832 7.862478 2.842550 0.000000 2.805735 4.648759 3.775696 7.687831 7.696351 5.238830 6.558740 1.425715 6.564005 5.251038 4.189614 2.478717 2.476171 9.019098 9.029990 0.000000 7.405546 6.696930 8.114389 2.460542 2.851951 4.923151 3.772733 9.815035 4.286654 5.127319 6.221470 10.963967 8.448230 1.396020 2.454996 10.140414 0.000000 4.914156 5.863662 4.513329 9.788949 10.075128 7.353237 8.482536 2.440049 9.101307 7.726835 6.015525 1.417553 3.796961 10.979918 11.472543 2.806621 12.234746 0.000000 7.550047 7.268302 8.628488 2.850620 2.459223 5.127351 4.277954 10.020564 3.782770 4.921478 6.548685 11.274293 8.747836 2.453143 1.397454 10.145448 1.432370 12.460611 0.000000 4.455099 4.337339 2.916697 8.700953 9.330217 6.474313 7.289222 2.593483 8.667790 7.291159 5.017640 1.514644 3.029246 9.678556 10.762649 3.888895 11.030371 2.531323 11.525580 0.000000 4.210536 5.997827 5.001175 9.065522 9.004572 6.627319 7.959418 2.463719 7.808702 6.544375 5.594731 2.868125 3.777466 10.410680 10.303218 1.405910 11.510713 2.444276 11.462056 4.381995 0.000000 5.091146 6.511659 5.299449 10.033940 10.118077 7.571561 8.827566 2.834457 8.999675 7.681722 6.378198 2.476171 4.293488 11.319749 11.462203 2.435673 12.494164 1.411552 12.559619 3.847130 1.414144 0.000000 4.081737 2.659899 4.091275 2.192202 3.480980 2.162449 1.095628 6.163986 3.934661 3.452032 2.671755 7.110194 4.710394 2.745488 4.673265 6.858415 4.135011 8.468661 4.929911 6.976674 8.262067 8.982867 0.000000 2.525527 4.071028 4.668314 3.947765 3.457778 2.190468 3.444872 4.742171 2.165827 1.094012 2.730941 6.163784 3.948246 5.383369 4.673430 4.433334 6.198505 7.063988 5.901197 6.965525 5.647674 6.864773 4.342556 0.000000 4.928080 5.926723 6.856294 3.474455 2.186486 3.449150 3.935359 7.236744 1.096189 2.159583 4.673142 8.652164 6.350366 4.669812 2.740073 6.888872 4.926580 9.559704 4.130962 9.379214 8.025472 9.302341 5.030846 2.498803 0.000000 6.442730 5.167833 6.594675 2.187284 3.477469 4.127965 2.728307 8.650530 4.667347 4.927048 5.079996 9.624687 7.206089 1.096248 3.938795 9.248139 2.168379 10.979044 3.451283 9.454372 10.653251 11.451175 2.514687 6.001797 5.623450 0.000000 7.010372 7.402102 8.590067 3.476082 2.185487 4.927716 4.665164 9.445308 2.740910 4.127014 6.366251 10.814350 8.371563 3.939007 1.096457 9.270359 3.452313 11.841013 2.168704 11.344851 10.470018 11.702906 5.628152 4.838182 2.512466 5.035251 0.000000 2.393863 4.558044 4.004635 6.993035 6.848221 4.607127 5.988313 2.176528 5.636695 4.385950 3.802096 3.462351 2.664865 8.374658 8.133521 1.093899 9.414372 3.900459 9.307365 4.766348 2.172180 3.430441 6.443432 3.475720 5.876570 8.714077 8.303090 0.000000 5.900075 6.610738 5.203856 10.700888 11.061181 8.294148 9.359218 3.431802 10.132735 8.750102 6.912672 2.164988 4.686086 11.842053 12.470465 3.902638 13.128377 1.096029 13.418566 2.703977 3.434888 2.171774 9.257818 8.124756 10.623120 11.772136 12.873620 4.996486 0.000000 8.373334 7.480036 8.911031 3.454741 3.947122 5.900732 4.662238 10.743670 5.381904 6.198489 7.132712 11.841564 9.347188 2.164452 3.440168 11.137474 1.095265 13.143666 2.190562 11.813400 12.518991 13.463545 4.842461 7.276658 6.003995 2.501882 4.348639 10.444887 14.005599 0.000000 8.597040 8.363681 9.721603 3.945996 3.453018 6.198563 5.373384 11.071799 4.672939 5.898927 7.629512 12.342422 9.819011 3.438388 2.165642 11.145881 2.190437 13.511066 1.095455 12.615707 12.440819 13.570315 6.007546 6.829720 4.838555 4.348007 2.501350 10.275676 14.480292 2.512254 0.000000 5.531636 5.406360 3.999226 9.790749 10.433091 7.577092 8.374781 3.493598 9.763553 8.383731 6.120282 2.163929 4.111343 10.743148 11.865486 4.642285 12.103286 2.603887 12.620608 1.103064 4.855218 4.015056 8.025433 8.027415 10.459585 10.482373 12.445926 5.613495 2.305854 12.867423 13.711779 0.000000 4.378385 3.955400 2.629429 8.311204 9.017447 6.186127 6.897841 2.918261 8.446188 7.098989 4.752637 2.178243 3.006005 9.224786 10.440699 4.260270 10.586178 3.279436 11.140886 1.104533 4.909393 4.512962 6.516673 6.872871 9.211634 8.951855 11.070440 5.021244 3.490266 11.334434 12.231778 1.797582 0.000000 4.382312 3.962878 2.637987 8.317310 9.021690 6.191013 6.904543 2.920490 8.448798 7.101553 4.758102 2.178217 3.010880 9.232112 10.444771 4.261767 10.592952 3.277373 11.146175 1.104611 4.909400 4.511522 6.525192 6.873719 9.212981 8.960503 11.073393 5.023470 3.486835 11.341910 12.236839 1.797265 1.752053 0.000000 4.825119 6.808693 5.932876 9.486650 9.262392 7.110636 8.489337 3.454218 7.975926 6.811243 6.240056 3.963049 4.647313 10.875507 10.486709 2.171766 11.893355 3.440299 11.716259 5.476874 1.094928 2.184062 8.905807 5.819771 8.043793 11.212905 10.539975 2.503521 4.343641 12.933828 12.647531 5.927185 5.985665 5.985650 0.000000 6.156895 7.605867 6.379728 11.091437 11.126504 8.631270 9.904222 3.929954 9.967044 8.675919 7.462693 3.461018 5.389031 12.391571 12.449686 3.431625 13.549936 2.176241 13.576945 4.707511 2.182472 1.095549 10.075651 7.813233 10.207036 12.539208 12.644212 4.341126 2.497653 14.529431 14.573964 4.674693 5.402192 5.400080 2.522452 0.000000 1.0190431 0.1072896 0.0971275 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= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10469 LenP2D= 33317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.64D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.619925092781 -915.663939333660 -0.044014240879 -915.839522166773 -0.175582833113 -915.263792090667 0.575730076107 -915.855157449623 -0.591365358956 -915.915009834930 -0.059852385307 -915.916257427411 -0.001247592481 -915.916330411061 -0.000072983649 -915.916350524226 -0.000020113166 -915.916330018969 0.000020505257 -915.916329253350 0.000000765619 -915.916330562762 -0.000001309411 -915.916330627066 -0.000000064304 -915.916330681690 -0.000000054624 -915.916330686874 -0.000000005184 -915.916330687123 -0.000000000249 -915.916330687194 -0.000000000072 -915.916330687182 0.000000000012 -915.916330687 18 9.122347635782e+02 -5.207663208284e+03 1.840762473072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81474455e-01 1.23535208e+00 9.03199812e-02 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 8 7 7 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 -0.002030000 0.006690228 0.000494360 -0.047282961 -0.007317155 0.000280582 0.045296188 -0.007243458 -0.001256998 0.004333481 -0.017095427 -0.001302201 -0.003765488 0.017215378 0.001300840 0.016643658 -0.000543709 -0.000340758 -0.015836833 -0.010149237 -0.000462532 -0.005585969 -0.004202077 -0.000193039 -0.013244147 0.005019123 0.000595818 0.014710251 -0.000202576 -0.000249724 0.006098937 0.005653370 0.000286294 0.008125953 -0.003635169 -0.000401340 -0.006342999 0.006236083 0.000569162 0.014787045 -0.006788868 -0.000742394 0.014202289 0.009572571 0.000450923 -0.010376069 0.006665138 0.000645605 -0.016461091 0.002909714 0.000466701 0.001179539 -0.006448134 -0.000473150 -0.015983497 -0.007316275 -0.000223519 -0.004006788 -0.017909583 -0.001156343 0.001854459 0.008981844 0.000598491 0.009759099 0.010236491 0.000553312 0.001795511 -0.000622356 -0.000057089 0.000751594 0.001402079 0.000085961 -0.000185335 0.004100432 0.000278200 0.000341898 -0.004184044 -0.000285415 -0.000837455 0.004812550 0.000334272 -0.000369936 0.000224426 0.000011920 0.002673422 -0.002932052 -0.000258441 -0.002764103 -0.003204740 -0.000176624 -0.003428401 0.002348832 0.000215664 0.006196062 0.002272235 0.000042766 -0.001659150 -0.000398220 -0.000521668 -0.001631557 -0.000434623 0.000507538 -0.000296798 0.004513735 0.000308465 0.003339190 0.001773473 0.000074361 0.047282961 0.008903795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.925375900024 -915.925410650495 -0.000034750471 -915.925419115617 -0.000008465123 -915.925406681786 0.000012433832 -915.925420307740 -0.000013625955 -915.925420823721 -0.000000515980 -915.925420861474 -0.000000037753 -915.925420872061 -0.000000010587 -915.925420872636 -0.000000000575 -915.925420872638 -0.000000000002 -915.925420872644 -0.000000000006 -915.925420873 11 9.113751103064e+02 -5.176881016157e+03 1.825930496115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.851152 -14.035619 -14.034619 -10.005070 -10.004557 -9.941798 -9.938769 -9.931991 -9.929787 -9.929331 -9.922016 -9.921497 -9.919771 -9.918993 -9.918921 -9.918101 -9.917668 -9.917373 -9.917077 -9.915227 -9.912567 -9.885831 -1.062129 -0.904090 -0.814548 -0.802054 -0.779988 -0.754133 -0.715756 -0.707756 -0.698325 -0.688046 -0.665146 -0.629657 -0.610729 -0.593154 -0.570467 -0.560241 -0.549396 -0.532849 -0.527139 -0.483228 -0.475007 -0.471528 -0.454354 -0.438101 -0.428347 -0.423754 -0.416934 -0.410616 -0.397491 -0.384170 -0.383373 -0.377504 -0.374697 -0.372717 -0.372121 -0.361685 -0.344587 -0.340980 -0.328192 -0.317024 -0.313643 -0.313235 -0.309706 -0.303167 -0.302596 -0.281350 -0.266370 -0.264472 -0.240187 -0.229401 -0.228589 -0.218091 -0.201121 -0.101291 -0.080635 -0.063363 -0.043946 -0.027307 -0.009852 0.005379 0.057729 0.058533 0.066644 0.097452 0.098469 0.098895 0.102337 0.111004 0.114039 0.121595 0.124518 0.126272 0.130304 0.136132 0.142079 0.151826 0.158733 0.166583 0.174091 0.182632 0.185159 0.187410 0.191579 0.207654 0.214952 0.217916 0.225564 0.228849 0.233497 0.239820 0.247852 0.251418 0.258637 0.261155 0.267739 0.269388 0.276746 0.283270 0.287311 0.294132 0.300963 0.305512 0.315298 0.326347 0.330599 0.332553 0.341577 0.343283 0.346022 0.350505 0.354419 0.357163 0.362020 0.363725 0.366589 0.373043 0.376349 0.378408 0.383242 0.390774 0.392308 0.395050 0.399464 0.401411 0.403769 0.408581 0.411569 0.417846 0.420999 0.426016 0.430455 0.442074 0.454644 0.464810 0.483730 0.488714 0.501253 0.507307 0.509082 0.513447 0.532897 0.545400 0.548734 0.556311 0.563133 0.563672 0.579106 0.592225 0.601214 0.622144 0.625955 0.628571 0.650810 0.657311 0.669610 0.670222 0.699034 0.699640 0.707193 0.738461 0.750923 0.761404 0.762364 0.783034 0.804479 0.838247 0.871440 0.880264 0.890258 0.903048 0.929424 0.938649 0.952278 0.965337 0.968509 0.970659 0.990545 0.993264 1.010723 1.021017 1.049851 1.056607 1.089696 1.102047 1.103656 1.125952 1.138003 1.142383 1.162208 1.198085 1.208517 1.218188 1.227654 1.257990 1.289784 1.317968 1.331862 1.390361 1.396415 1.429831 1.458978 1.473892 1.563758 1.764422 22.252162 22.343891 22.448875 22.496244 22.510075 22.558226 22.566559 22.570027 22.604083 22.635129 22.642497 22.675353 22.681942 22.685709 22.697616 22.746909 22.754005 22.774786 22.784001 31.480560 31.557092 41.508715 29.114708 22.046298 22.046460 15.952574 15.952305 15.953382 15.953590 15.955579 15.953927 15.953166 15.954089 15.952957 15.954176 15.954212 15.955735 15.955771 15.955179 15.954609 15.954909 15.955581 15.954657 15.955227 2.291212 2.368855 1.595382 1.570947 1.663931 1.663327 1.601451 1.563358 1.642632 1.748120 1.670062 1.571187 1.699436 1.647287 1.583288 1.566522 1.342205 1.702825 1.685047 1.542380 1.223751 1.326181 1.290956 1.429922 1.425218 1.468408 1.449853 1.292693 1.479869 1.414480 1.462599 1.739383 1.394911 0.936006 1.278171 0.957269 1.187504 1.389696 1.032552 1.434817 1.055382 1.521295 1.440350 2.015458 1.412255 1.167162 1.134759 1.983772 1.232632 1.175599 2.234248 1.283528 1.358329 1.648584 1.548047 1.605020 1.413911 1.508207 1.670913 1.847527 1.817791 2.388041 2.517425 1.189806 1.754017 1.272463 1.292575 1.171251 1.208354 1.690640 1.158315 1.179992 1.208638 1.215476 1.197017 1.596452 1.279879 1.469133 1.325480 0.928598 1.528741 1.696815 1.850138 1.545957 1.348438 1.101715 1.227628 1.313619 1.401438 1.264764 1.330602 1.315626 1.504328 1.244596 1.588015 1.398387 1.745888 1.348635 1.486110 1.406539 1.360535 1.923044 1.554889 1.555326 1.369803 1.988803 1.963705 1.431430 1.868243 1.901852 1.699528 1.389891 1.529669 1.992615 1.826150 1.437500 2.076717 2.059043 1.940719 1.989062 1.509591 2.225467 1.529603 2.082129 1.480418 2.167627 1.897929 1.478404 2.314959 2.203917 2.303429 1.533917 2.028093 2.670272 1.914446 1.533237 2.340594 2.113504 1.589732 2.293488 1.521259 2.345481 1.798480 2.456386 1.747616 2.733493 2.231987 1.991491 2.139719 2.325391 3.070710 3.014556 2.276358 1.923952 2.340628 2.959394 2.665838 2.385035 2.506877 2.368814 2.232782 2.170483 2.657852 2.028647 2.275866 2.515733 2.687859 2.576374 2.914097 2.904432 2.870537 2.836448 2.918370 2.717451 2.958902 2.895172 2.920142 2.905020 2.961412 2.819120 2.975013 2.833758 2.742659 2.521306 2.905863 2.729212 2.919532 2.607648 2.796265 2.902450 2.900786 2.871273 2.808919 2.946471 2.821153 3.191779 3.277979 3.176709 2.838750 2.901621 2.897860 2.977131 4.087576 5.479416 57.412185 57.409448 57.410040 57.409710 57.409666 57.400832 57.404298 57.404080 57.407068 57.405102 57.397804 57.402222 57.392917 57.398862 57.396536 57.399806 57.387562 57.381839 57.378971 80.088614 80.045000 105.842910 9.113751103064D+02 PT2021.500S 2018-02-20T16:15:32.000+01:00 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 O N N 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 -0.285218 -0.101059 -0.094940 0.366022 0.371765 0.355438 -0.567127 0.178556 -0.406936 -0.383772 0.052930 0.378667 0.061098 -0.412297 -0.407574 -0.349275 -0.242877 -0.434902 -0.238682 -0.814120 -0.247111 -0.221012 0.278722 0.260475 0.243987 0.248826 0.244773 0.259954 0.243153 0.235760 0.234657 0.222297 0.249430 0.249465 0.236749 0.234179 0.00000 -9.94180 -9.93877 -9.93199 -9.92979 -9.92933 -9.92202 -9.92150 -9.91977 -9.91899 -9.91892 -9.91810 -9.91767 -9.91737 -9.91708 -9.91523 -9.91257 -9.88583 -1.06213 -0.90409 -0.81455 -0.80205 -0.77999 -0.75413 -0.71576 -0.70776 -0.69833 -0.68805 -0.66515 -0.62966 -0.61073 -0.59315 -0.57047 -0.56024 -0.54940 -0.53285 -0.52714 -0.48323 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AuxInfo=1/0/N:20,22,19,17,21,18,15,14,16,9,10,7,12,5,4,6,8,11,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;s5;s6s9;s1s2s6;s8;s1s3s8;s4;s5;s8;s14;s12;s15s17;s12;s16;s18s21;s7;s10;s9;s14;s15;s16;s18;s17;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259798 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:20,22,19,17,21,18,15,14,16,9,10,7,12,5,4,6,8,11,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;s5;s6s9;s1s2s6;s8;s1s3s8;s4;s5;s8;s14;s12;s15s17;s12;s16;s18s21;s7;s10;s9;s14;s15;s16;s18;s17;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30054.inp" -scrdir="/scratch/" chk=000259798-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 000259798 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000060 0.019251 0.006897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1523.6499546573 248 584 248 75 75 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 36 36 36 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 0 272.2160999999998 AuxInfo=1/0/N:20,22,19,17,21,18,15,14,16,9,10,7,12,5,4,6,8,11,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;s5;s6s9;s1s2s6;s8;s1s3s8;s4;s5;s8;s14;s12;s15s17;s12;s16;s18s21;s7;s10;s9;s14;s15;s16;s18;s17;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280057 0.000000 2.282049 1.432635 0.000000 4.945015 4.419349 5.792667 0.000000 5.163642 5.256715 6.503663 1.451305 0.000000 2.482589 2.524244 3.664179 2.462629 2.856170 0.000000 3.758288 2.992456 4.375565 1.427516 2.483830 1.405318 0.000000 2.476105 3.681612 2.553331 7.362357 7.639484 4.917440 6.083008 0.000000 4.281460 4.971405 6.010121 2.483707 1.435091 2.452879 2.839171 6.705012 0.000000 2.889625 3.794460 4.699774 2.853934 2.462289 1.438443 2.462430 5.319746 1.391899 0.000000 1.415992 1.340598 2.230648 3.788546 4.313232 1.457071 2.470778 3.612711 3.786179 2.516278 0.000000 3.805574 4.479091 3.105160 8.540005 8.941675 6.146966 7.194286 1.435181 8.080139 6.689056 4.751497 0.000000 1.427281 2.238668 1.344362 6.014977 6.436075 3.620922 4.687401 1.459998 5.664479 4.278394 2.227682 2.528689 0.000000 6.235724 5.341218 6.767655 1.435775 2.487580 3.783823 2.501147 8.584153 3.790971 4.289435 4.971766 9.677730 7.183185 0.000000 6.570411 6.660503 7.929668 2.485231 1.432539 4.288423 3.785421 9.042813 2.510828 3.780849 5.745411 10.360831 7.862477 2.842550 0.000000 2.805734 4.648759 3.775696 7.687831 7.696351 5.238830 6.558740 1.425715 6.564005 5.251038 4.189613 2.478717 2.476170 9.019098 9.029990 0.000000 7.405546 6.696931 8.114390 2.460542 2.851950 4.923151 3.772734 9.815035 4.286654 5.127319 6.221471 10.963967 8.448230 1.396021 2.454996 10.140414 0.000000 4.914156 5.863662 4.513329 9.788950 10.075128 7.353237 8.482537 2.440049 9.101307 7.726834 6.015525 1.417554 3.796961 10.979919 11.472543 2.806620 12.234746 0.000000 7.550047 7.268303 8.628488 2.850620 2.459223 5.127351 4.277954 10.020564 3.782770 4.921479 6.548685 11.274292 8.747836 2.453144 1.397454 10.145448 1.432370 12.460611 0.000000 4.455099 4.337339 2.916696 8.700953 9.330217 6.474313 7.289222 2.593483 8.667791 7.291158 5.017640 1.514644 3.029246 9.678555 10.762648 3.888895 11.030371 2.531324 11.525580 0.000000 4.210536 5.997827 5.001175 9.065522 9.004573 6.627320 7.959419 2.463720 7.808702 6.544375 5.594731 2.868125 3.777466 10.410680 10.303218 1.405910 11.510713 2.444276 11.462056 4.381995 0.000000 5.091146 6.511659 5.299449 10.033940 10.118078 7.571561 8.827566 2.834458 8.999675 7.681722 6.378198 2.476171 4.293488 11.319749 11.462203 2.435674 12.494164 1.411551 12.559619 3.847131 1.414144 0.000000 4.081738 2.659900 4.091275 2.192203 3.480981 2.162450 1.095629 6.163986 3.934661 3.452032 2.671755 7.110194 4.710395 2.745487 4.673265 6.858415 4.135012 8.468661 4.929912 6.976674 8.262067 8.982867 0.000000 2.525528 4.071028 4.668315 3.947765 3.457778 2.190468 3.444871 4.742171 2.165827 1.094012 2.730941 6.163783 3.948246 5.383369 4.673429 4.433335 6.198505 7.063989 5.901197 6.965525 5.647674 6.864773 4.342556 0.000000 4.928081 5.926724 6.856295 3.474455 2.186486 3.449150 3.935359 7.236745 1.096190 2.159584 4.673142 8.652164 6.350366 4.669813 2.740073 6.888872 4.926581 9.559704 4.130962 9.379215 8.025472 9.302341 5.030847 2.498803 0.000000 6.442731 5.167833 6.594676 2.187285 3.477469 4.127966 2.728308 8.650530 4.667348 4.927049 5.079996 9.624687 7.206090 1.096248 3.938795 9.248140 2.168379 10.979044 3.451284 9.454372 10.653251 11.451176 2.514687 6.001797 5.623450 0.000000 7.010372 7.402102 8.590068 3.476082 2.185487 4.927716 4.665164 9.445308 2.740910 4.127015 6.366251 10.814350 8.371563 3.939007 1.096457 9.270359 3.452313 11.841013 2.168704 11.344851 10.470018 11.702906 5.628152 4.838182 2.512466 5.035251 0.000000 2.393863 4.558044 4.004635 6.993035 6.848221 4.607127 5.988313 2.176529 5.636694 4.385950 3.802096 3.462351 2.664864 8.374658 8.133520 1.093900 9.414372 3.900459 9.307365 4.766348 2.172180 3.430441 6.443432 3.475720 5.876570 8.714078 8.303090 0.000000 5.900074 6.610738 5.203855 10.700888 11.061182 8.294148 9.359218 3.431802 10.132735 8.750101 6.912672 2.164988 4.686086 11.842052 12.470465 3.902637 13.128377 1.096029 13.418566 2.703978 3.434888 2.171774 9.257818 8.124756 10.623120 11.772136 12.873620 4.996486 0.000000 8.373334 7.480037 8.911031 3.454741 3.947122 5.900732 4.662238 10.743669 5.381904 6.198489 7.132712 11.841563 9.347188 2.164452 3.440168 11.137474 1.095265 13.143666 2.190563 11.813400 12.518991 13.463545 4.842461 7.276658 6.003995 2.501882 4.348639 10.444887 14.005599 0.000000 8.597040 8.363682 9.721604 3.945996 3.453017 6.198563 5.373384 11.071799 4.672939 5.898927 7.629511 12.342422 9.819011 3.438389 2.165642 11.145881 2.190436 13.511066 1.095454 12.615707 12.440819 13.570315 6.007546 6.829720 4.838555 4.348007 2.501351 10.275676 14.480292 2.512254 0.000000 5.531635 5.406359 3.999225 9.790749 10.433091 7.577091 8.374780 3.493597 9.763552 8.383730 6.120281 2.163929 4.111343 10.743147 11.865485 4.642284 12.103286 2.603887 12.620608 1.103063 4.855218 4.015056 8.025433 8.027415 10.459585 10.482373 12.445926 5.613495 2.305854 12.867423 13.711778 0.000000 4.378384 3.955400 2.629429 8.311204 9.017447 6.186127 6.897841 2.918260 8.446188 7.098988 4.752636 2.178243 3.006005 9.224785 10.440698 4.260270 10.586178 3.279436 11.140886 1.104532 4.909393 4.512962 6.516673 6.872871 9.211634 8.951855 11.070440 5.021244 3.490266 11.334434 12.231778 1.797581 0.000000 4.382312 3.962878 2.637986 8.317310 9.021691 6.191014 6.904544 2.920489 8.448798 7.101552 4.758102 2.178216 3.010881 9.232112 10.444771 4.261766 10.592952 3.277373 11.146176 1.104610 4.909400 4.511522 6.525192 6.873719 9.212981 8.960504 11.073393 5.023470 3.486834 11.341911 12.236839 1.797264 1.752052 0.000000 4.825118 6.808693 5.932875 9.486649 9.262392 7.110636 8.489336 3.454218 7.975926 6.811243 6.240056 3.963049 4.647312 10.875506 10.486709 2.171766 11.893355 3.440298 11.716259 5.476874 1.094927 2.184062 8.905807 5.819771 8.043793 11.212905 10.539975 2.503520 4.343641 12.933828 12.647530 5.927185 5.985664 5.985650 0.000000 6.156895 7.605867 6.379728 11.091438 11.126505 8.631270 9.904223 3.929955 9.967044 8.675919 7.462693 3.461019 5.389032 12.391572 12.449687 3.431625 13.549937 2.176241 13.576945 4.707512 2.182472 1.095549 10.075651 7.813234 10.207037 12.539209 12.644212 4.341127 2.497653 14.529432 14.573965 4.674693 5.402193 5.400080 2.522452 0.000000 C19H14N2O 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 0 272.2160999999998 AuxInfo=1/0/N:20,22,19,17,21,18,15,14,16,9,10,7,12,5,4,6,8,11,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;s5;s6s9;s1s2s6;s8;s1s3s8;s4;s5;s8;s14;s12;s15s17;s12;s16;s18s21;s7;s10;s9;s14;s15;s16;s18;s17;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0190430 0.1072896 0.0971275 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= 12880 NPrTT= 66934 LenC2= 10469 LenP2D= 33317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.64D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.648253169507 -915.688125787761 -0.039872618254 -915.848495947552 -0.160370159791 -915.303009779150 0.545486168402 -915.868434454545 -0.565424675395 -915.923399264072 -0.054964809528 -915.925252435670 -0.001853171598 -915.925402954771 -0.000150519101 -915.925419614804 -0.000016660033 -915.925419564669 0.000000050135 -915.925417843683 0.000001720986 -915.925420107997 -0.000002264314 -915.925420113414 -0.000000005417 -915.925420145975 -0.000000032560 -915.925420154428 -0.000000008454 -915.925420155040 -0.000000000611 -915.925420155086 -0.000000000046 -915.925420155087 -0.000000000001 -915.925420155 18 9.113750965065e+02 -5.176880868100e+03 1.825930396781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408995. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.41D+03 2.63D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.23D+02 2.93D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.20D+00 9.72D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.47D-04 2.46D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.35D-07 3.23D-05. 20 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.97D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.93D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.920 -14.375 227.157 -0.072 0.055 88.305 836.996 -38.383 531.299 -0.242 0.231 136.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2811.300S 2018-02-20T16:27:27.000+01:00 -18.85115 -14.03562 -14.03462 -10.00507 -10.00456 -9.94180 -9.93876 -9.93199 -9.92979 -9.92933 -9.92202 -9.92150 -9.91977 -9.91899 -9.91892 -9.91810 -9.91767 -9.91738 -9.91708 -9.91523 -9.91256 -9.88583 -1.06213 -0.90409 -0.81455 -0.80205 -0.77999 -0.75413 -0.71576 -0.70775 -0.69833 -0.68805 -0.66515 -0.62966 -0.61073 -0.59315 -0.57047 -0.56024 -0.54940 -0.53285 -0.52714 -0.48323 -0.47501 -0.47153 -0.45435 -0.43810 -0.42835 -0.42375 -0.41694 -0.41062 -0.39749 -0.38417 -0.38337 -0.37750 -0.37470 -0.37272 -0.37212 -0.36169 -0.34459 -0.34098 -0.32819 -0.31702 -0.31364 -0.31324 -0.30971 -0.30317 -0.30260 -0.28135 -0.26637 -0.26447 -0.24019 -0.22940 -0.22859 -0.21809 -0.20112 -0.10129 -0.08064 -0.06337 -0.04394 -0.02731 -0.00986 0.00538 0.05773 0.05853 0.06664 0.09744 0.09847 0.09890 0.10233 0.11100 0.11404 0.12159 0.12452 0.12627 0.13030 0.13613 0.14208 0.15182 0.15873 0.16658 0.17409 0.18264 0.18516 0.18741 0.19157 0.20764 0.21495 0.21790 0.22556 0.22884 0.23349 0.23982 0.24785 0.25139 0.25863 0.26115 0.26774 0.26937 0.27674 0.28328 0.28729 0.29411 0.30095 0.30552 0.31530 0.32635 0.33060 0.33257 0.34158 0.34327 0.34602 0.35050 0.35440 0.35717 0.36202 0.36372 0.36657 0.37302 0.37635 0.37841 0.38323 0.39077 0.39229 0.39506 0.39947 0.40141 0.40376 0.40858 0.41157 0.41783 0.42099 0.42602 0.43045 0.44207 0.45465 0.46481 0.48373 0.48871 0.50126 0.50731 0.50908 0.51345 0.53292 0.54540 0.54873 0.55631 0.56313 0.56370 0.57910 0.59222 0.60122 0.62216 0.62596 0.62858 0.65082 0.65730 0.66962 0.67024 0.69903 0.69964 0.70720 0.73846 0.75093 0.76143 0.76236 0.78304 0.80449 0.83825 0.87145 0.88025 0.89025 0.90304 0.92943 0.93864 0.95224 0.96532 0.96850 0.97066 0.99054 0.99326 1.01073 1.02102 1.04986 1.05659 1.08968 1.10205 1.10363 1.12593 1.13799 1.14238 1.16220 1.19807 1.20852 1.21819 1.22765 1.25799 1.28977 1.31796 1.33185 1.39035 1.39640 1.42984 1.45898 1.47389 1.56376 1.76441 22.25216 22.34389 22.44887 22.49624 22.51007 22.55822 22.56656 22.57002 22.60408 22.63513 22.64250 22.67535 22.68194 22.68571 22.69762 22.74691 22.75400 22.77479 22.78400 31.48056 31.55709 41.50871 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 O N N 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 -0.274441 -0.124170 -0.130380 0.377501 0.383869 0.324218 -0.550928 0.178160 -0.409107 -0.388493 0.088996 0.354030 0.091305 -0.412509 -0.408344 -0.353037 -0.240721 -0.414253 -0.236520 -0.789502 -0.241126 -0.224420 0.280806 0.255484 0.240281 0.246351 0.241310 0.257534 0.235353 0.232353 0.231233 0.213232 0.250620 0.250078 0.233332 0.231907 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 O N N C C C C C C C C C C C C C C C C C C C -0.274441 -0.124170 -0.130380 0.377501 0.383869 0.324218 -0.270122 0.178160 -0.168827 -0.133009 0.088996 0.354030 0.091305 -0.166158 -0.167033 -0.095503 -0.008368 -0.178901 -0.005287 -0.075572 -0.007794 0.007487 0.00000 2.67882649e-01 1.19897440e+00 -8.52624127e-05 4.77920202e+02 -1.43748491e+01 2.27157047e+02 -7.17963318e-02 5.50600383e-02 8.83046667e+01 -7.3957 -5.3510 -0.0007 0.0006 0.0010 2.7353 23.1199 28.2001 49.2527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9649 28.1945 49.2438 74.0072 93.7062 146.5649 154.2203 177.8997 184.9244 188.6384 205.6935 279.9330 308.9822 343.2054 348.8667 368.7227 402.7079 444.5665 451.8105 478.8442 509.6484 512.6356 516.4856 523.0351 550.0806 590.8565 634.5889 640.2689 664.2765 670.5712 701.1477 730.1858 757.0307 763.1020 776.5332 790.3466 796.0132 832.0215 837.1164 878.7143 881.2555 883.1610 898.1866 931.5727 939.0077 950.3228 960.6873 969.1454 980.7423 986.1797 995.4215 995.8374 996.6498 1022.1378 1043.7095 1050.4675 1057.4018 1128.3853 1136.6138 1159.6524 1174.2423 1177.5588 1179.2944 1214.4540 1226.8172 1243.1695 1264.3187 1276.7382 1289.9908 1358.3953 1370.5840 1404.0784 1409.8849 1414.8739 1422.9503 1436.5000 1440.5650 1455.9579 1464.6967 1470.8418 1496.3390 1512.4555 1536.3200 1576.1034 1577.4421 1608.6687 1613.9873 1638.7579 2990.4142 3070.4644 3095.0478 3124.0618 3128.2675 3130.3729 3132.3048 3142.2375 3146.1790 3147.5110 3157.2118 3164.8891 3167.7752 3173.4359 4.0273 5.4639 5.5995 6.4371 5.6191 5.6908 3.1237 1.2731 3.4158 5.1532 3.5955 4.6486 5.6432 5.3181 3.9035 7.7539 3.2616 4.1197 2.9918 2.5073 6.9151 3.7437 5.7620 3.9248 6.0735 7.1559 6.8920 4.3223 6.3298 5.6701 4.2049 2.0985 4.8575 1.3620 1.6660 2.6366 5.0432 6.5218 1.3399 1.3166 13.7374 1.5644 12.6751 5.9011 1.5409 8.5850 1.3819 1.4219 5.8036 1.3837 1.3394 1.6314 1.3588 2.3567 1.5798 2.2911 3.2874 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