Gaussian 09 GINC-KIMIK2158 CBGUSER 000158877 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16489.inp" -scrdir="/scratch/" chk=000158877.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158877 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 10 10 11 11 12 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 9 15 7 19 12 16 6 9 6 7 10 11 8 9 14 13 22 12 23 13 24 15 25 26 17 27 28 18 29 20 21 30 31 32 33 34 35 36 37 38 1.3646 1.3583 1.3679 1.4236 1.3608 1.4268 1.3413 1.3434 1.4149 1.4035 1.4045 1.391 1.3996 1.389 1.4168 1.3915 1.0878 1.3975 1.0896 1.3882 1.0854 1.3752 1.0801 1.0802 1.4965 1.0924 1.0984 1.3465 1.0896 1.5063 1.5025 1.0941 1.0956 1.0931 1.095 1.095 1.0952 1.0953 1.0912 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 12 6 6 6 7 4 4 5 2 2 5 7 7 9 1 1 4 5 5 13 6 6 12 3 3 11 10 10 12 8 8 15 1 1 14 3 3 3 17 17 27 16 16 18 17 17 20 2 2 2 30 30 31 18 18 18 33 33 34 18 18 18 36 36 37 1 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 19 16 9 7 10 10 5 11 11 5 8 8 9 14 14 4 8 8 13 22 22 12 23 23 11 13 13 12 24 24 15 25 25 14 26 26 17 27 28 27 28 28 18 29 29 20 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.0004 116.8268 117.0806 115.0839 118.9384 120.3399 120.7217 123.7181 118.5476 117.7342 121.6606 120.2021 118.1373 117.2075 136.5225 106.27 123.2803 109.8048 126.9148 120.5411 121.2395 118.2185 121.8989 119.4383 118.6628 119.9355 120.0757 119.9888 119.4971 117.8002 122.6835 106.1618 128.3262 125.5097 110.7629 115.5567 133.6801 109.4707 108.7103 111.2423 112.7363 106.2598 108.4298 128.1473 113.9707 117.8818 120.3041 125.4847 114.2112 107.9364 112.3243 110.0265 108.0786 107.9378 110.3885 110.2426 110.2299 112.4525 108.5349 107.624 107.6251 109.9762 113.9474 109.996 107.1097 108.2294 107.3822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 19 19 7 7 7 16 16 12 12 12 9 9 6 6 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 2 2 5 5 7 7 14 14 7 7 9 9 5 5 22 22 6 6 23 23 3 3 11 11 8 8 25 25 3 3 27 27 28 28 16 16 29 29 17 17 17 21 21 21 17 17 17 20 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 9 9 15 15 7 7 19 19 19 12 12 16 16 16 6 6 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 4 8 14 26 5 8 30 31 32 11 13 17 27 28 5 11 1 8 4 11 4 11 2 8 2 8 13 22 13 22 12 23 12 23 9 14 9 14 1 4 1 4 15 25 15 25 12 24 12 24 3 13 3 13 10 24 10 24 1 26 1 26 18 29 18 29 18 29 20 21 20 21 33 34 35 33 34 35 36 37 38 36 37 38 -179.9892 -0.0277 0.0477 179.8825 -119.9951 59.9615 145.742 26.6956 -96.7072 -149.9991 29.9971 151.1672 -85.291 34.0343 0.0066 -179.9993 179.9776 0.023 -0.0324 179.9735 179.9768 -0.0173 179.9867 0.0293 -0.0225 -179.98 0.0188 179.6611 -179.9719 -0.3296 -179.9995 0.0006 -0.005 179.995 -179.9616 0.0622 -0.0035 -179.9797 -179.9844 -0.0247 -0.0015 179.9583 -179.9925 0.5431 0.0296 -179.4348 0.0026 178.4534 -179.6503 -1.1995 -179.9775 0.0264 0.0225 -179.9737 179.9791 1.6073 -0.0248 -178.3966 -0.0483 -179.8422 179.4356 -0.3584 117.8607 -61.961 -3.2746 176.9037 -121.9131 58.2652 -179.7644 0.2785 0.0513 -179.9058 119.9962 -120.2033 -0.1073 -60.0421 59.7585 179.8544 -121.9213 -1.6588 118.9695 58.1193 178.3817 -60.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 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= 66195 LenC2= 10398 LenP2D= 33060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.72D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00225 0.00343 0.00693 0.00801 0.01307 0.01639 0.01729 0.01817 0.01995 0.02018 0.02042 0.02103 0.02111 0.02134 0.02160 0.02166 0.02174 0.02206 0.02228 0.02271 0.02354 0.02375 0.02425 0.02564 0.02805 0.04383 0.06727 0.06857 0.07040 0.07192 0.07258 0.07357 0.10228 0.10896 0.11387 0.13853 0.14403 0.15867 0.15967 0.15999 0.16000 0.16000 0.16003 0.16008 0.16018 0.16028 0.16052 0.16057 0.16175 0.16661 0.17131 0.21581 0.21914 0.22461 0.22885 0.23197 0.24038 0.24611 0.24839 0.24943 0.25001 0.25018 0.25079 0.25250 0.25332 0.29836 0.31785 0.32175 0.32653 0.33896 0.34176 0.34214 0.34227 0.34231 0.34254 0.34327 0.34413 0.34456 0.34590 0.34696 0.34816 0.34866 0.34975 0.35256 0.35629 0.35994 0.36395 0.37074 0.38450 0.40944 0.42025 0.42260 0.43450 0.43760 0.44931 0.45684 0.46200 0.47524 0.48613 0.48875 0.51810 0.52737 0.54264 0.55481 0.55744 0.58987 0.66780 RFO step: Lambda=-6.63341996D-08. 1 2 3 0.00196460 0.00000480 0.00000000 0.00000078 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.68274 2.67075 2.63094 2.77310 2.64828 2.81456 2.63521 2.49620 2.75344 2.72529 2.69988 2.68783 2.66605 2.74231 2.75984 2.63716 2.06640 2.64894 2.06414 2.71313 2.06636 2.59961 2.05266 2.05348 2.83751 2.09097 2.09949 2.57770 2.07593 2.87216 2.86953 2.07805 2.08833 2.08831 2.09371 2.09397 2.08460 2.09247 2.08251 2.09407 1.84628 2.08936 2.05857 1.99357 2.08336 2.06834 2.13149 2.13939 2.06079 2.08300 2.00234 2.21300 2.06784 2.01397 2.42086 1.84836 2.11088 1.90407 2.26824 2.11823 2.06789 2.09707 2.10661 2.07394 2.10264 2.02177 2.16213 2.09926 2.09093 2.08283 2.10941 1.86568 2.24814 2.16937 1.96039 2.00653 2.31626 1.86773 1.91169 1.88789 1.96651 1.93211 1.89629 2.22072 1.99185 2.07061 2.10006 2.18441 1.99871 1.83082 1.93662 1.93678 1.91558 1.91533 1.92649 1.93092 1.93853 1.95355 1.86064 1.88804 1.88883 1.92153 1.98332 1.93080 1.88186 1.85978 1.88164 -3.14107 0.00040 -0.00030 3.14092 -3.13589 0.00550 3.13616 1.06875 -1.07984 -3.08343 0.06513 3.03618 -1.11021 0.95387 0.00050 3.14033 3.14105 -0.00039 -0.00031 -3.14013 -3.14104 0.00233 3.14137 -0.00004 -0.00112 3.14066 -0.00168 3.13908 3.14081 -0.00162 -3.14128 0.00066 -0.00138 3.14056 -3.14123 0.00118 0.00015 -3.14062 -3.14138 0.00007 -0.00035 3.14110 3.14099 -0.00072 0.00017 -3.14155 0.00004 3.13623 -3.14070 -0.00451 -3.13517 -0.00028 0.00607 3.14097 3.13530 -0.00080 0.00097 -3.13513 0.00008 -3.14106 -3.14140 0.00065 2.15629 -0.99053 0.05410 -3.09272 -2.07335 1.06301 3.12043 -0.01654 -0.01573 3.13048 2.09334 -2.12711 -0.01373 -1.05241 1.01033 3.12371 -2.22437 -0.11155 2.00782 0.92160 3.03443 -1.12939 -0.00002 0.00005 0.00005 0.00007 -0.00002 -0.00005 -0.00005 0.00001 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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2.68271 2.67094 2.63113 2.77332 2.64827 2.81429 2.63511 2.49622 2.75326 2.72519 2.69990 2.68781 2.66605 2.74221 2.75974 2.63714 2.06638 2.64891 2.06413 2.71306 2.06634 2.59957 2.05266 2.05346 2.83757 2.09094 2.09950 2.57766 2.07592 2.87215 2.86951 2.07803 2.08827 2.08824 2.09368 2.09396 2.08459 2.09245 2.08250 2.09404 1.84621 2.08909 2.05853 1.99360 2.08334 2.06838 2.13146 2.13939 2.06076 2.08303 2.00232 2.21294 2.06792 2.01390 2.42093 1.84835 2.11083 1.90414 2.26821 2.11817 2.06793 2.09709 2.10656 2.07392 2.10270 2.02181 2.16207 2.09929 2.09093 2.08281 2.10943 1.86574 2.24807 2.16937 1.96033 2.00629 2.31656 1.86774 1.91172 1.88803 1.96648 1.93198 1.89629 2.22072 1.99180 2.07066 2.10009 2.18439 1.99870 1.83069 1.93655 1.93667 1.91551 1.91547 1.92672 1.93098 1.93849 1.95355 1.86070 1.88803 1.88876 1.92155 1.98332 1.93079 1.88184 1.85982 1.88163 -3.14116 0.00022 -0.00017 3.14095 -3.13602 0.00533 3.13632 1.06910 -1.07965 -3.08594 0.06214 3.03888 -1.10752 0.95666 0.00053 3.14054 3.14108 -0.00025 -0.00036 -3.14036 -3.14108 0.00211 3.14125 -0.00012 -0.00125 3.14057 -0.00155 3.13926 3.14095 -0.00143 -3.14133 0.00061 -0.00126 3.14067 -3.14097 0.00094 0.00037 -3.14090 -3.14155 -0.00020 -0.00018 3.14117 3.14136 -0.00004 0.00007 -3.14132 0.00010 3.13646 -3.14069 -0.00433 -3.13556 -0.00020 0.00568 3.14104 3.13564 -0.00064 0.00080 -3.13548 0.00006 -3.14095 3.14147 0.00046 2.15784 -0.98908 0.05563 -3.09130 -2.07171 1.06455 3.12034 -0.01681 -0.01571 3.13033 2.09424 -2.12612 -0.01285 -1.05135 1.01148 3.12474 -2.22335 -0.11054 2.00879 0.92246 3.03527 -1.12858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.008578 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.391041e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 10 10 11 11 12 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 9 15 7 19 12 16 6 9 6 7 10 11 8 9 14 13 22 12 23 13 24 15 25 26 17 27 28 18 29 20 21 30 31 32 33 34 35 36 37 38 1.4196 1.4133 1.3922 1.4675 1.4014 1.4894 1.3945 1.3209 1.4571 1.4422 1.4287 1.4223 1.4108 1.4512 1.4604 1.3955 1.0935 1.4018 1.0923 1.4357 1.0935 1.3757 1.0862 1.0867 1.5015 1.1065 1.111 1.3641 1.0985 1.5199 1.5185 1.0997 1.1051 1.1051 1.1079 1.1081 1.1031 1.1073 1.102 1.1081 -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 = 0.0|-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 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 9 7 12 6 6 6 7 4 4 5 2 2 5 7 7 9 1 1 4 5 5 13 6 6 12 3 3 11 10 10 12 8 8 15 1 1 14 3 3 3 17 17 27 16 16 18 17 17 20 2 2 2 30 30 31 18 18 18 33 33 34 18 18 18 36 36 37 1 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 19 16 9 7 10 10 5 11 11 5 8 8 9 14 14 4 8 8 13 22 22 12 23 23 11 13 13 12 24 24 15 25 25 14 26 26 17 27 28 27 28 28 18 29 29 20 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.7842 119.7115 117.9471 114.2229 119.3677 118.5071 122.1252 122.5781 118.0746 119.3473 114.7257 126.7956 118.4787 115.3921 138.7049 105.903 120.9444 109.095 129.9606 121.3657 118.4813 120.153 120.6997 118.8278 120.4724 115.8391 123.881 120.2788 119.8013 119.3376 120.8604 106.8956 128.8089 124.2955 112.3221 114.9659 132.712 107.0133 109.5317 108.1679 112.6727 110.7018 108.6496 127.2377 114.1247 118.637 120.3247 125.1572 114.5176 104.8981 110.9601 110.9695 109.7549 109.7402 110.3798 110.6333 111.0694 111.9302 106.6071 108.1768 108.2221 110.0957 113.636 110.6268 107.8228 106.5575 107.8101 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 19 19 7 7 7 16 16 12 12 12 9 9 6 6 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 2 2 5 5 7 7 14 14 7 7 9 9 5 5 22 22 6 6 23 23 3 3 11 11 8 8 25 25 3 3 27 27 28 28 16 16 29 29 17 17 17 21 21 21 17 17 17 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 9 9 15 15 7 7 19 19 19 12 12 16 16 16 6 6 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 4 8 14 26 5 8 30 31 32 11 13 17 27 28 5 11 1 8 4 11 4 11 2 8 2 8 13 22 13 22 12 23 12 23 9 14 9 14 1 4 1 4 15 25 15 25 12 24 12 24 3 13 3 13 10 24 10 24 1 26 1 26 18 29 18 29 18 29 20 21 20 21 33 34 35 33 34 35 36 37 38 36 37 -179.97 0.0228 -0.0172 179.9616 -179.6733 0.3152 179.6885 61.2348 -61.8703 -176.6675 3.7314 173.9601 -63.6102 54.6528 0.0284 179.9278 179.9688 -0.0224 -0.0179 -179.9161 -179.9683 0.1336 179.9875 -0.002 -0.064 179.9464 -0.0962 179.8559 179.9549 -0.093 -179.9819 0.0379 -0.0791 179.9407 -179.9793 0.0677 0.0088 -179.9442 -179.988 0.004 -0.0203 179.9717 179.9654 -0.0415 0.0095 -179.9974 0.0025 179.6927 -179.9488 -0.2586 -179.6323 -0.0158 0.3476 179.9641 179.6397 -0.0457 0.0555 -179.6299 0.0047 -179.9692 180.0112 0.0373 123.5464 -56.753 3.0998 -177.1997 -118.7943 60.9063 178.7874 -0.9479 -0.9012 179.3635 119.9395 -121.8743 -0.7864 -60.2984 57.8878 178.9757 -127.4472 -6.3913 115.0397 52.804 173.8599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651805 0.000000 7.115215 6.382777 0.000000 2.382937 4.208794 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13226 0.85932 0.95371 0.87172 1.00929 1.22799 1.23381 0.11016 0.33207 0.43891 1.13216 0.85957 0.93163 0.88518 1.27278 1.07904 1.13375 0.38862 0.25109 0.33148 1.13221 0.85945 0.93854 0.88910 0.99407 1.21954 1.26291 0.14468 0.36473 0.42515 1.15962 0.83038 0.87672 0.75661 0.93770 1.14541 0.88484 -0.16007 0.24309 0.27285 1.17419 0.81373 0.75332 0.40338 0.92532 0.93431 0.82163 -0.09113 -0.21754 0.22044 1.17426 0.81378 0.76758 0.31210 0.93660 0.90057 0.80324 -0.06993 0.14248 0.21655 1.17435 0.81373 0.76823 0.30679 0.96012 0.79125 0.81325 -0.05311 0.01820 0.19658 1.17414 0.81387 0.75005 0.39500 0.92829 0.92926 0.84544 -0.14458 -0.03123 0.24973 1.17425 0.81392 0.77460 0.29350 0.86608 0.86735 0.85395 0.03009 0.21658 0.19079 1.17432 0.81395 0.74811 0.57353 0.92389 0.95459 0.75480 0.06134 0.16816 0.23186 1.17426 0.81397 0.74643 0.55392 0.91716 0.94831 0.79468 0.13428 0.19235 0.22883 1.17437 0.81393 0.77742 0.27083 0.80432 0.95800 0.81203 -0.06606 -0.11442 0.19014 1.17427 0.81401 0.74714 0.54183 0.94555 0.92680 0.79201 0.08262 0.09845 0.27266 1.17424 0.81412 0.74467 0.52926 0.91489 0.92949 0.82775 0.10249 0.08217 0.26262 1.17440 0.81407 0.77484 0.46659 0.83577 0.89945 0.83296 0.07996 0.08956 0.22591 1.17429 0.81411 0.74507 0.63611 0.84684 0.85858 0.93277 0.09151 0.12078 0.16602 1.17437 0.81401 0.75014 0.48114 0.90468 0.85049 0.86404 0.04283 0.21366 0.24277 1.17447 0.81408 0.76173 0.34164 0.92472 0.81141 0.81710 -0.05275 0.01504 -0.01183 1.17429 0.81433 0.74947 0.66982 0.90938 0.95437 0.80055 0.15379 0.19578 0.10919 1.17419 0.81429 0.72756 0.71380 0.91150 0.91036 0.92139 0.20264 0.19156 0.21714 1.17416 0.81428 0.72584 0.71486 0.93069 0.91359 0.90572 0.24092 0.19422 0.18081 0.51622 0.22147 0.51049 0.20155 0.52044 0.22214 0.51490 0.22700 0.51376 0.21723 0.52399 0.26015 0.51682 0.26617 0.51959 0.24460 0.51708 0.24112 0.51528 0.25828 0.52086 0.25538 0.51166 0.26406 0.51235 0.26935 0.51469 0.24966 0.51141 0.25913 0.51766 0.25209 0.51178 0.26403 0.3733 4.6344 2.1040 5.1033 -82.6282 -124.0139 -124.0727 -3.9328 -5.2273 2.4991 27.6101 -13.7756 -13.8345 -3.9328 -5.2273 2.4991 -64.2419 23.6703 -4.6385 -15.8628 15.5503 18.7841 -13.9482 -5.0084 10.3852 -22.8497 -9765.0687 -1440.3679 -315.1118 86.5105 -99.8927 -46.2144 32.4862 13.9017 1.3897 -2096.4179 -2034.3694 -291.2080 22.0508 -39.4235 -6.1640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843071 0.000000 7.172558 6.437652 0.000000 2.385115 4.302950 4.788507 0.000000 4.133363 2.387005 4.252418 2.501143 0.000000 3.616222 3.731707 3.697605 1.394493 1.457055 0.000000 3.632757 1.392235 5.693593 2.916318 1.442162 2.502770 0.000000 2.338625 2.506323 6.450778 2.512575 2.451647 2.829597 1.410814 0.000000 1.419643 3.755574 5.942182 1.320931 2.721102 2.280569 2.419114 1.451167 0.000000 5.561375 2.784786 3.756198 3.776062 1.428717 2.480184 2.512456 3.777078 4.146855 0.000000 4.797991 4.872151 2.375134 2.415485 2.485451 1.422341 3.797473 4.251881 3.583307 2.836071 0.000000 6.047244 5.054295 1.401409 3.706844 2.852835 2.454341 4.294758 5.104406 4.734839 2.449559 1.401760 0.000000 6.371315 4.180291 2.503708 4.245622 2.462575 2.851874 3.789494 4.913828 4.964328 1.395525 2.460836 1.435724 0.000000 2.316617 3.345384 7.890156 3.623606 3.897713 4.226624 2.686885 1.460444 2.323839 5.172240 5.642256 6.556615 6.359029 0.000000 1.413299 4.595314 8.197799 3.518738 4.617408 4.515605 3.684856 2.278839 2.259277 6.006853 5.842552 6.963227 7.035169 1.375655 0.000000 8.505552 7.082801 1.489401 6.140186 5.167233 4.930562 6.584905 7.532686 7.210230 4.298428 3.739401 2.477636 2.903585 8.992021 9.439777 0.000000 9.553841 8.541941 2.404509 7.169553 6.529373 6.094260 7.965016 8.816675 8.339773 5.763861 4.766713 3.716780 4.375765 10.265193 10.595485 1.501544 0.000000 10.655097 9.576379 3.542596 8.275970 7.620775 7.211182 9.048262 9.921306 9.450246 6.799694 5.885601 4.837427 5.411696 11.369493 11.702995 2.567902 1.364062 0.000000 5.168568 1.467461 7.893465 5.264988 3.754065 4.973326 2.473250 2.968123 4.408295 4.250054 6.221306 6.503562 5.645114 3.137165 4.511221 8.547992 10.008749 11.039294 0.000000 11.748500 10.991909 4.751537 9.383438 8.958167 8.421193 10.397436 11.195909 10.614341 8.213032 7.039021 6.121616 6.823083 12.631240 12.871380 3.940577 2.502845 1.519882 12.458749 0.000000 11.099377 9.635050 4.206134 8.760975 7.868306 7.631812 9.239409 10.196042 9.854160 6.936093 6.420359 5.293507 5.614483 11.634423 12.062231 3.147461 2.559666 1.518489 11.065393 2.555642 0.000000 6.181589 2.420353 4.658515 4.666036 2.174162 3.467507 2.729505 4.128551 4.809031 1.093491 3.929547 3.445134 2.162465 5.387192 6.407389 4.955222 6.452140 7.421458 3.788652 8.873721 7.425481 0.000000 4.922280 5.845158 2.586353 2.619617 3.471566 2.171271 4.670676 4.879454 3.927597 3.928364 1.092298 2.170484 3.455176 6.167976 6.134509 4.070865 4.796348 5.874524 7.135657 6.855279 6.550256 5.021833 0.000000 7.446235 4.807899 2.786940 5.339044 3.446414 3.945324 4.664264 5.884291 6.033493 2.153709 3.453595 2.206252 1.093468 7.305793 8.058643 2.584770 4.074596 4.992788 6.234611 6.448362 5.060407 2.480561 4.363723 0.000000 3.351722 3.424713 8.723195 4.664403 4.573186 5.131925 3.202298 2.302435 3.387112 5.704103 6.554111 7.354954 6.988709 1.086223 2.180879 9.736629 11.066160 12.160759 2.740994 13.466211 12.360108 5.722052 7.156565 7.857701 0.000000 2.115338 5.589075 9.193733 4.444624 5.702361 5.538819 4.753848 3.355458 3.259963 7.093504 6.824200 7.992860 8.112041 2.258586 1.086653 10.469116 11.588001 12.692135 5.335372 13.826132 13.070160 7.481380 7.026004 9.141145 2.726587 0.000000 8.745805 6.953209 2.131806 6.428004 5.215992 5.162813 6.582030 7.614540 7.416065 4.215810 4.106898 2.793432 2.877227 9.066485 9.601050 1.106492 2.181701 2.754840 8.399597 4.264475 2.748937 4.739966 4.564831 2.357196 9.752138 10.646730 0.000000 8.622257 6.832610 2.117674 6.313667 5.096959 5.049738 6.457433 7.486681 7.292997 4.108127 4.012106 2.710695 2.785871 8.935723 9.471778 1.111002 2.160650 3.277726 8.274925 4.541911 3.896355 4.639487 4.485117 2.303015 9.620281 10.516982 1.801352 0.000000 9.528597 8.877191 2.676279 7.173438 6.781365 6.207947 8.208969 8.962803 8.382368 6.152293 4.851221 3.988997 4.814328 10.386285 10.627061 2.193124 1.098535 2.122204 10.332903 2.680645 3.536874 6.908717 4.727290 4.653681 11.228316 11.586149 3.121345 2.561829 0.000000 6.263245 2.047550 8.357896 6.221301 4.431490 5.770664 3.334088 4.030002 5.452286 4.612408 6.914372 7.004222 5.970506 4.224703 5.600265 8.843814 10.332321 11.317312 1.099658 12.768236 11.256667 3.911271 7.892639 6.388121 3.735771 6.394312 8.619555 8.500335 10.716295 0.000000 4.961651 2.129528 8.294199 5.333910 4.131085 5.211566 2.800532 2.969392 4.370979 4.775349 6.508300 6.904569 6.147848 2.864153 4.186041 9.014417 10.440337 11.549467 1.105096 12.922146 11.700782 4.416870 7.358507 6.793481 2.362732 4.926520 8.987734 8.676216 10.658971 1.803322 0.000000 4.967430 2.129635 8.300862 5.341708 4.137151 5.219061 2.805012 2.974190 4.377649 4.780010 6.516704 6.912348 6.153738 2.865453 4.189052 9.035813 10.482315 11.459695 1.105084 12.884456 11.417786 4.418538 7.367602 6.797057 2.359103 4.928348 8.825738 8.882864 10.845160 1.803149 1.814665 0.000000 11.975327 11.488953 5.209350 9.647668 9.398432 8.770196 10.830839 11.557618 10.900499 8.740723 7.378896 6.578017 7.375488 12.970437 13.139329 4.592959 3.230316 2.173560 12.949674 1.107941 2.831624 9.447098 7.094855 7.080073 13.835351 14.063203 4.808565 5.352614 3.444012 13.302594 13.445257 13.294623 0.000000 12.708752 11.662277 5.609177 10.330965 9.734387 9.305240 11.163810 12.038316 11.534084 8.879455 7.951775 6.935973 7.485143 13.486809 13.792833 4.598028 3.246145 2.179171 13.123651 1.108082 2.820161 9.447948 7.846559 6.977179 14.284092 14.768749 4.821507 5.049505 3.473087 13.358841 13.606559 13.588247 1.776835 0.000000 11.594361 11.101223 4.765608 9.253222 8.996343 8.364692 10.435768 11.165075 10.509566 8.341773 6.963128 6.152494 6.967895 12.583346 12.757442 4.124633 2.625158 2.186154 12.565642 1.103120 3.513804 9.061154 6.685825 6.687441 13.449887 13.686888 4.699883 4.605663 2.328265 12.924999 12.940925 13.031052 1.790792 1.791418 0.000000 11.433351 10.257171 4.786818 9.134608 8.436450 8.098052 9.794747 10.671794 10.250557 7.609470 6.875290 5.885493 6.327362 12.083798 12.437707 3.974022 3.307764 2.165021 11.674101 2.766600 1.107287 8.147173 6.892939 5.879499 12.838933 13.413434 3.558744 4.848474 4.189743 11.909121 12.339694 11.939992 2.588770 3.087037 3.794841 0.000000 10.416553 8.702144 3.790354 8.119518 7.047342 6.938429 8.374046 9.378780 9.137383 6.067601 5.837342 4.662267 4.810253 10.806265 11.304432 2.765974 2.750349 2.205011 10.111182 3.524348 1.102019 6.498790 6.111507 4.227322 11.487501 12.327166 2.029959 3.524256 3.838521 10.273930 10.794144 10.440513 3.818973 3.862883 4.371991 1.785358 0.000000 12.035130 10.260177 5.084320 9.694537 8.629906 8.509554 9.977210 11.010705 10.753653 7.585257 7.334620 6.125056 6.278788 12.454891 12.952625 3.844093 3.249260 2.172400 11.673546 2.865637 1.108134 7.960100 7.530048 5.577392 13.134740 13.979478 3.424602 4.368505 4.156683 11.777206 12.321816 12.074916 3.262757 2.684537 3.859716 1.775779 1.785900 0.000000 0.8422468 0.1096115 0.0988833 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= 228 228 228 228 229 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 66195 LenC2= 10274 LenP2D= 32487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.805375019347 -936.925925423161 -0.120550403813 -937.082468054971 -0.156542631810 -937.111231942793 -0.028763887822 -937.132467205045 -0.021235262252 -937.135682360361 -0.003215155316 -937.136333844435 -0.000651484074 -937.136362202208 -0.000028357773 -937.136367842527 -0.000005640319 -937.136284704159 0.000083138368 -937.136284821775 -0.000000117616 -937.136284930361 -0.000000108585 -937.136285133925 -0.000000203564 -937.136285147206 -0.000000013281 -937.136285149709 -0.000000002503 -937.136285149824 -0.000000000115 -937.136285149856 -0.000000000032 -937.136285150 17 9.343159069888e+02 -5.276223132865e+03 1.859324094872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275561. IVT= 201626 IEndB= 201626 NGot= 2818572288 MDV= 2371649668 LenX= 2371649668 LenY= 2371589691 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46878754e-01 1.82331421e+00 8.27782624e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010374673 -0.049330144 0.001031137 0.020496332 0.015338395 -0.018612315 0.005164598 -0.036492068 -0.005268270 -0.040375557 -0.033611751 0.003916785 -0.010756993 0.027912375 -0.001842648 0.012321508 0.001632158 -0.004175991 -0.019122247 -0.012279497 0.000730006 0.003798788 0.028893049 0.000143595 0.056336056 -0.018085703 -0.002364098 0.020178648 0.012226204 -0.001339754 0.035835667 -0.015360511 -0.002851365 -0.014810212 -0.018681742 0.001600462 -0.020527807 0.036892115 0.000004285 -0.028889348 0.007043201 0.001667595 -0.029117775 0.016448705 0.000952768 0.024864391 0.013596138 0.009336906 -0.009329046 -0.003441763 -0.000136575 0.006859094 -0.000304394 -0.002363338 -0.013400359 0.012618942 0.014372170 -0.002626952 -0.000575470 0.003232186 -0.003063445 0.000999078 -0.001243097 -0.005973413 0.002569944 -0.000404187 -0.000788458 -0.002733138 0.000382254 0.005598190 0.002151628 -0.000173417 -0.003476485 0.003239097 -0.000534968 -0.004462414 -0.000711853 0.000117114 0.005387063 0.007850295 -0.004693339 -0.008267460 0.004977765 0.003733614 -0.002630219 -0.004549640 0.004082101 0.002151440 0.006075689 -0.000699259 0.000060971 -0.004799265 0.005035587 -0.009320804 -0.000989537 0.002107973 0.005726646 -0.003559690 -0.004951534 0.008209500 0.002902234 0.001884240 -0.002954467 -0.002934058 0.003706623 0.005558605 -0.002972288 -0.004952912 -0.006078701 0.003708695 -0.002502082 0.007049989 0.004336805 0.001071746 0.056336056 0.014098460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.170524223373 -937.170872176000 -0.000347952627 -937.170870430922 0.000001745077 -937.170862315385 0.000008115538 -937.170861856627 0.000000458757 -937.170862720663 -0.000000864035 -937.170862843716 -0.000000123053 -937.170862867494 -0.000000023778 -937.170862871585 -0.000000004092 -937.170862871834 -0.000000000248 -937.170862871877 -0.000000000044 -937.170862872 11 9.326768292377e+02 -5.211984474208e+03 1.828378616827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275561. IVT= 201626 IEndB= 201626 NGot= 2818572288 MDV= 2371649668 LenX= 2371649668 LenY= 2371589691 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821053 -18.812531 -18.786180 -13.991744 -9.988159 -9.987629 -9.965505 -9.964064 -9.963148 -9.955510 -9.944679 -9.930531 -9.920801 -9.920538 -9.919038 -9.910484 -9.909441 -9.897702 -9.896181 -9.893591 -9.892199 -1.013920 -0.988887 -0.960685 -0.867201 -0.772670 -0.756994 -0.743043 -0.715680 -0.685271 -0.682887 -0.655355 -0.650564 -0.629571 -0.598452 -0.589031 -0.556245 -0.542344 -0.534791 -0.500793 -0.486017 -0.475301 -0.470712 -0.445603 -0.431796 -0.431083 -0.426797 -0.418533 -0.410994 -0.404341 -0.401666 -0.394681 -0.388259 -0.380727 -0.378960 -0.373624 -0.353923 -0.344188 -0.340818 -0.335315 -0.331960 -0.327243 -0.322696 -0.321099 -0.305694 -0.301013 -0.298080 -0.275672 -0.265635 -0.261271 -0.224062 -0.215388 -0.212941 -0.202952 -0.176281 -0.078040 -0.039794 -0.025207 -0.012951 -0.003184 0.024196 0.063850 0.064307 0.066113 0.080556 0.083615 0.092612 0.103311 0.106489 0.115521 0.119798 0.124295 0.133213 0.133508 0.138463 0.148106 0.150248 0.154725 0.158045 0.163339 0.164078 0.177013 0.179614 0.181805 0.189084 0.194144 0.207946 0.210320 0.212763 0.219871 0.224170 0.232732 0.237105 0.240683 0.250727 0.257000 0.259587 0.268348 0.269780 0.272988 0.283581 0.287119 0.290901 0.296629 0.303561 0.315264 0.319601 0.326596 0.329377 0.330569 0.339069 0.340009 0.346336 0.352677 0.358289 0.364596 0.367872 0.368431 0.370488 0.378290 0.385898 0.389574 0.391758 0.402247 0.410087 0.413031 0.434048 0.434214 0.442552 0.444523 0.449474 0.456617 0.466983 0.473635 0.481613 0.496622 0.502406 0.511283 0.516162 0.543953 0.547909 0.557302 0.572771 0.614523 0.623779 0.629059 0.634744 0.659219 0.673432 0.694315 0.696936 0.706113 0.719236 0.725068 0.751113 0.757064 0.777453 0.809398 0.817238 0.832485 0.856863 0.857763 0.859979 0.887822 0.888884 0.897490 0.902481 0.919484 0.950212 0.963211 0.980197 0.989464 0.994622 1.007750 1.018415 1.032630 1.043245 1.049188 1.063197 1.066534 1.069872 1.093916 1.110733 1.112960 1.126001 1.135783 1.145829 1.159780 1.174123 1.200537 1.218501 1.268892 1.278145 1.300932 1.320099 1.352656 1.376378 1.389092 1.478503 1.502292 1.756852 1.789651 1.833344 22.262731 22.394132 22.441716 22.485058 22.496190 22.553446 22.571278 22.580116 22.601372 22.605864 22.642116 22.644627 22.701140 22.729143 22.741330 22.752281 22.790666 31.575705 41.525100 41.549611 41.577949 29.115364 29.116130 29.115953 22.045182 15.955423 15.953814 15.958172 15.956619 15.955969 15.958334 15.954799 15.952760 15.954502 15.958220 15.952421 15.954042 15.954249 15.955050 15.956115 15.952777 15.956304 2.456318 2.552366 2.522494 1.910343 1.643725 1.744301 1.503728 1.698920 1.707294 1.671018 1.736567 1.700284 1.353648 1.719668 1.591249 1.683305 1.566773 1.641035 1.365621 1.775162 1.376627 1.438641 1.709113 1.153622 1.170968 1.393407 1.580953 1.494576 1.323101 1.326585 1.315035 0.931024 1.208954 1.308397 1.541575 1.230711 1.007221 1.623933 1.529615 1.197802 1.366554 1.782829 1.756306 1.477510 1.503927 2.105550 2.056688 1.555717 1.761855 1.306093 1.287261 1.847751 1.776357 1.716136 1.674182 1.766283 1.585845 1.626645 1.741136 1.968698 1.684762 1.864635 1.616244 1.472562 1.661227 1.197410 1.427775 1.138411 1.376486 1.058279 1.683355 1.796281 1.755364 1.169718 1.481073 1.278558 1.290622 1.310247 1.479640 1.348815 1.667406 1.429022 1.389736 1.546879 1.408330 1.236658 1.485408 1.102070 1.473737 1.145972 1.555969 1.896583 1.983493 1.733856 1.538492 1.249173 1.471700 1.326559 1.482055 1.432181 1.935038 1.597861 1.522571 1.593213 2.215192 1.735389 1.314912 1.277865 1.324240 1.645376 1.601217 2.059170 1.695409 1.715999 1.728783 2.053489 1.785905 1.795066 1.633854 2.138962 1.796687 2.152665 1.530433 2.181395 1.766699 1.837418 1.871029 1.827861 1.581736 2.063384 1.915792 1.766867 1.945615 2.026659 2.732309 2.456588 1.725507 2.662540 2.177387 1.914508 2.110284 2.481289 2.828421 2.898747 2.861632 2.559289 2.499698 3.009625 2.207280 2.177540 2.362286 2.160291 2.185148 2.320408 2.594901 2.259816 2.576887 2.670304 2.758966 2.571528 2.634481 3.025071 2.819999 2.649286 2.643429 2.734347 2.794073 2.980079 2.873918 2.910955 2.773430 2.733625 2.932061 2.628723 2.767424 2.621646 2.507757 2.722931 2.614100 2.795241 2.914679 2.600911 2.681262 2.949925 2.710086 2.879987 3.032587 2.641966 2.988674 2.885227 2.782259 2.802876 2.850782 2.650502 2.885655 2.870200 2.872851 3.132291 4.036798 5.369993 5.393179 5.453783 57.411039 57.409167 57.399204 57.407560 57.391362 57.406462 57.402984 57.402476 57.381131 57.407448 57.404419 57.399467 57.394059 57.395333 57.396841 57.392961 57.381522 80.066922 105.842930 105.841892 105.840820 9.326768292377D+02 PT7363.600S 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37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.213090 -0.266375 -0.255621 0.025011 0.240209 0.002283 0.223958 0.081719 -0.096011 -0.380233 -0.493943 0.362227 -0.357238 -0.338388 -0.191114 -0.361577 -0.326624 0.398247 -0.522969 -0.779590 -0.788992 0.263769 0.287662 0.249692 0.255067 0.264093 0.212541 0.213422 0.235772 0.242439 0.231313 0.231114 0.223261 0.216926 0.234426 0.225960 0.226080 0.224575 0.00000 -4.33133442e-02 2.18381838e+00 3.33279458e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1101 5.5507 0.0847 5.5525 -73.0928 -123.1806 -125.5504 -10.4037 -1.2448 0.0901 34.1818 -15.9060 -18.2758 -10.4037 -1.2448 0.0901 -90.6733 33.8793 -58.0451 -31.9703 48.8734 -31.6669 -9.7945 -7.0437 -14.7822 -7.0162 -10011.2523 -1490.6330 -304.3810 -8.5825 -94.7148 -16.8292 -14.0318 2.2615 -25.9711 -2131.0475 -2127.9355 -310.8766 -8.4293 2.9259 26.7162 0 -937.1708629 9.653E-9 2.889E-5 25.4133437,-11.8257251,-13.5876186,-7.7348873,-0.925482,0.0669503 C01 [X(C17H17N1O3)] -0.0433133 2.1838184 0.0333279 @ 0.000067214 -0.000040917 -0.000008907 0.000078791 0.000044656 0.000008658 0.000026075 0.000040359 0.000036026 0.000048370 0.000034878 0.000004384 0.000000268 -0.000059689 -0.000003208 -0.000034726 0.000023793 0.000013324 0.000036775 -0.000079245 -0.000000526 -0.000025805 -0.000020206 -0.000040041 -0.000060095 0.000043216 0.000017283 -0.000009192 0.000013052 -0.000001960 -0.000010653 0.000005149 -0.000002329 -0.000008132 0.000022570 -0.000029716 0.000015092 -0.000041478 0.000000791 0.000056308 -0.000033401 0.000029649 -0.000079092 0.000083321 0.000010604 -0.000062518 -0.000017507 -0.000023411 0.000022674 0.000001565 -0.000004641 -0.000001417 0.000011209 0.000015701 -0.000137356 -0.000002231 -0.000016700 0.000002306 0.000001943 -0.000015441 0.000004701 -0.000005552 -0.000005962 0.000004602 -0.000004154 -0.000000696 -0.000002433 0.000002268 0.000001075 -0.000006221 -0.000000304 0.000002047 0.000004523 0.000001875 -0.000015819 0.000021625 -0.000026375 0.000004232 -0.000004326 -0.000006636 0.000004898 0.000017112 -0.000001808 -0.000000790 -0.000003141 0.000004162 -0.000006502 0.000007592 -0.000011706 0.000009107 0.000024014 0.000015273 -0.000005839 0.000025327 -0.000006145 0.000006040 -0.000001216 0.000006166 0.000009173 -0.000009689 0.000000533 0.000007684 0.000003602 0.000003814 -0.000002179 -0.000007962 0.000003970 0.000004604 0.000004720 -0.000002768 0.000001047 -0.000007718 -0.000003650 -0.000001665 266.18679999999983 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000158877 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3853.inp" -scrdir="/scratch/" chk=000158877-Freq.chk nprocshared=12 mem=21GB #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 000158877 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000040 0.094307 0.027848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.717716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.7581271476 244 572 244 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 38 38 38 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 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843072 0.000000 7.172558 6.437652 0.000000 2.385115 4.302951 4.788507 0.000000 4.133363 2.387006 4.252418 2.501143 0.000000 3.616222 3.731707 3.697605 1.394494 1.457055 0.000000 3.632757 1.392235 5.693593 2.916317 1.442162 2.502770 0.000000 2.338624 2.506325 6.450778 2.512575 2.451647 2.829597 1.410814 0.000000 1.419643 3.755575 5.942182 1.320932 2.721103 2.280570 2.419114 1.451167 0.000000 5.561375 2.784785 3.756198 3.776062 1.428717 2.480184 2.512456 3.777078 4.146855 0.000000 4.797991 4.872151 2.375134 2.415485 2.485450 1.422341 3.797473 4.251881 3.583307 2.836071 0.000000 6.047244 5.054295 1.401409 3.706845 2.852835 2.454342 4.294757 5.104406 4.734840 2.449559 1.401761 0.000000 6.371316 4.180291 2.503708 4.245622 2.462575 2.851874 3.789494 4.913828 4.964329 1.395525 2.460837 1.435724 0.000000 2.316617 3.345385 7.890156 3.623606 3.897713 4.226625 2.686886 1.460444 2.323839 5.172241 5.642256 6.556616 6.359030 0.000000 1.413299 4.595314 8.197799 3.518738 4.617407 4.515604 3.684855 2.278838 2.259276 6.006852 5.842552 6.963226 7.035169 1.375655 0.000000 8.505552 7.082801 1.489401 6.140186 5.167233 4.930562 6.584905 7.532686 7.210231 4.298428 3.739401 2.477636 2.903585 8.992022 9.439776 0.000000 9.553841 8.541941 2.404509 7.169553 6.529373 6.094260 7.965016 8.816676 8.339773 5.763862 4.766714 3.716780 4.375765 10.265194 10.595485 1.501545 0.000000 10.655097 9.576379 3.542597 8.275970 7.620775 7.211183 9.048262 9.921307 9.450247 6.799695 5.885601 4.837427 5.411697 11.369494 11.702995 2.567903 1.364062 0.000000 5.168568 1.467461 7.893465 5.264988 3.754066 4.973326 2.473251 2.968123 4.408295 4.250054 6.221306 6.503562 5.645114 3.137165 4.511220 8.547992 10.008749 11.039294 0.000000 11.748500 10.991909 4.751537 9.383438 8.958166 8.421193 10.397436 11.195909 10.614342 8.213032 7.039021 6.121615 6.823083 12.631240 12.871379 3.940577 2.502844 1.519881 12.458748 0.000000 11.099377 9.635050 4.206134 8.760975 7.868306 7.631813 9.239409 10.196043 9.854161 6.936094 6.420360 5.293507 5.614484 11.634424 12.062231 3.147462 2.559666 1.518489 11.065394 2.555641 0.000000 6.181590 2.420353 4.658516 4.666037 2.174162 3.467508 2.729505 4.128552 4.809032 1.093491 3.929548 3.445134 2.162466 5.387192 6.407389 4.955223 6.452141 7.421458 3.788652 8.873721 7.425482 0.000000 4.922280 5.845158 2.586353 2.619616 3.471566 2.171270 4.670676 4.879454 3.927597 3.928364 1.092298 2.170484 3.455177 6.167976 6.134508 4.070865 4.796348 5.874524 7.135656 6.855279 6.550256 5.021834 0.000000 7.446235 4.807899 2.786939 5.339044 3.446415 3.945324 4.664264 5.884291 6.033493 2.153710 3.453595 2.206252 1.093468 7.305794 8.058642 2.584769 4.074595 4.992788 6.234611 6.448362 5.060407 2.480562 4.363723 0.000000 3.351723 3.424713 8.723195 4.664404 4.573187 5.131926 3.202298 2.302436 3.387112 5.704103 6.554112 7.354955 6.988710 1.086224 2.180880 9.736629 11.066161 12.160760 2.740993 13.466211 12.360108 5.722053 7.156565 7.857702 0.000000 2.115338 5.589075 9.193733 4.444625 5.702361 5.538819 4.753848 3.355457 3.259963 7.093504 6.824200 7.992861 8.112041 2.258585 1.086653 10.469116 11.588001 12.692136 5.335372 13.826132 13.070160 7.481380 7.026004 9.141145 2.726587 0.000000 8.745804 6.953209 2.131806 6.428004 5.215992 5.162813 6.582029 7.614540 7.416066 4.215811 4.106898 2.793432 2.877227 9.066486 9.601050 1.106492 2.181702 2.754840 8.399596 4.264475 2.748937 4.739967 4.564832 2.357195 9.752139 10.646730 0.000000 8.622258 6.832610 2.117674 6.313668 5.096960 5.049738 6.457433 7.486682 7.292998 4.108128 4.012106 2.710695 2.785871 8.935724 9.471778 1.111003 2.160650 3.277727 8.274926 4.541911 3.896355 4.639488 4.485118 2.303014 9.620282 10.516982 1.801352 0.000000 9.528597 8.877191 2.676279 7.173439 6.781365 6.207947 8.208970 8.962804 8.382369 6.152294 4.851221 3.988997 4.814329 10.386285 10.627061 2.193124 1.098535 2.122205 10.332903 2.680644 3.536874 6.908718 4.727290 4.653680 11.228317 11.586149 3.121345 2.561829 0.000000 6.263245 2.047549 8.357895 6.221301 4.431490 5.770664 3.334088 4.030002 5.452286 4.612407 6.914372 7.004222 5.970506 4.224703 5.600264 8.843813 10.332321 11.317312 1.099657 12.768235 11.256667 3.911271 7.892638 6.388122 3.735771 6.394312 8.619554 8.500335 10.716295 0.000000 4.961651 2.129529 8.294199 5.333910 4.131085 5.211567 2.800532 2.969393 4.370979 4.775349 6.508300 6.904569 6.147848 2.864153 4.186040 9.014417 10.440337 11.549468 1.105097 12.922146 11.700783 4.416871 7.358507 6.793482 2.362732 4.926520 8.987734 8.676216 10.658971 1.803322 0.000000 4.967430 2.129636 8.300862 5.341708 4.137152 5.219062 2.805012 2.974190 4.377650 4.780010 6.516705 6.912348 6.153739 2.865453 4.189051 9.035814 10.482315 11.459695 1.105084 12.884456 11.417787 4.418538 7.367602 6.797058 2.359102 4.928347 8.825738 8.882865 10.845161 1.803149 1.814665 0.000000 11.975327 11.488953 5.209351 9.647668 9.398432 8.770196 10.830839 11.557618 10.900499 8.740723 7.378896 6.578017 7.375489 12.970437 13.139328 4.592960 3.230316 2.173560 12.949675 1.107941 2.831623 9.447099 7.094855 7.080073 13.835352 14.063204 4.808566 5.352614 3.444012 13.302594 13.445258 13.294624 0.000000 12.708751 11.662276 5.609176 10.330964 9.734386 9.305239 11.163809 12.038316 11.534084 8.879454 7.951775 6.935973 7.485143 13.486809 13.792832 4.598028 3.246145 2.179170 13.123651 1.108082 2.820161 9.447948 7.846558 6.977178 14.284092 14.768748 4.821507 5.049504 3.473086 13.358840 13.606559 13.588247 1.776835 0.000000 11.594361 11.101223 4.765608 9.253222 8.996344 8.364693 10.435768 11.165076 10.509566 8.341774 6.963129 6.152495 6.967896 12.583347 12.757442 4.124633 2.625158 2.186154 12.565642 1.103120 3.513804 9.061155 6.685826 6.687441 13.449888 13.686889 4.699884 4.605664 2.328266 12.924999 12.940925 13.031053 1.790791 1.791418 0.000000 11.433351 10.257171 4.786818 9.134608 8.436451 8.098052 9.794747 10.671795 10.250558 7.609471 6.875291 5.885493 6.327363 12.083798 12.437707 3.974022 3.307764 2.165021 11.674101 2.766599 1.107287 8.147174 6.892940 5.879499 12.838934 13.413434 3.558744 4.848474 4.189743 11.909121 12.339695 11.939992 2.588770 3.087036 3.794840 0.000000 10.416552 8.702144 3.790354 8.119518 7.047341 6.938428 8.374046 9.378780 9.137383 6.067601 5.837341 4.662267 4.810253 10.806265 11.304431 2.765974 2.750349 2.205011 10.111181 3.524348 1.102020 6.498790 6.111507 4.227321 11.487501 12.327166 2.029959 3.524256 3.838521 10.273930 10.794144 10.440514 3.818973 3.862883 4.371991 1.785359 0.000000 12.035129 10.260177 5.084319 9.694537 8.629906 8.509553 9.977210 11.010705 10.753653 7.585257 7.334620 6.125055 6.278787 12.454891 12.952624 3.844093 3.249260 2.172400 11.673546 2.865637 1.108133 7.960100 7.530048 5.577392 13.134740 13.979478 3.424601 4.368504 4.156683 11.777205 12.321816 12.074916 3.262757 2.684537 3.859716 1.775779 1.785900 0.000000 C17H17NO3 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 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,13,10,17,14,16,15,11,18,12,5,8,6,7,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38OOON2C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s1s4s8;s5;s6;s3s11;s10s12;s8;s1s14;s3;s16;s17;s2;s18;s18;s10;s11;s13;s14;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8422467 0.1096115 0.0988833 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= 66195 LenC2= 10274 LenP2D= 32487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.866564556861 -936.937756685676 -0.071192128815 -937.107120120118 -0.169363434441 -936.575551015855 0.531569104263 -937.107862377532 -0.532311361677 -937.170170485755 -0.062308108223 -937.170728023169 -0.000557537414 -937.170834833024 -0.000106809855 -937.170849462322 -0.000014629298 -937.170853898882 -0.000004436561 -937.170879508497 -0.000025609615 -937.170879691215 -0.000000182718 -937.170879702536 -0.000000011321 -937.170879889421 -0.000000186885 -937.170879901442 -0.000000012021 -937.170879902148 -0.000000000706 -937.170879902297 -0.000000000149 -937.170879902303 -0.000000000006 -937.170879902 18 9.326767917808e+02 -5.211984319170e+03 1.828378520340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275965. IVT= 202030 IEndB= 202030 NGot= 2818572288 MDV= 2371649264 LenX= 2371649264 LenY= 2371589287 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085336. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 8.75D+02 1.65D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.65D+02 2.25D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.61D+00 1.21D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.39D-03 3.77D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.67D-07 3.54D-05. 16 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.24D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.13D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.992 -14.646 198.973 -0.501 0.011 108.605 640.277 -55.757 462.150 0.219 -7.974 177.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2416.700S Fri Sep 1 22:17:53 2017 -18.82105 -18.81253 -18.78619 -13.99174 -9.98816 -9.98763 -9.96551 -9.96407 -9.96315 -9.95551 -9.94468 -9.93054 -9.92080 -9.92054 -9.91904 -9.91049 -9.90944 -9.89770 -9.89618 -9.89359 -9.89220 -1.01392 -0.98889 -0.96069 -0.86720 -0.77267 -0.75700 -0.74304 -0.71568 -0.68527 -0.68289 -0.65536 -0.65056 -0.62957 -0.59845 -0.58903 -0.55625 -0.54234 -0.53479 -0.50079 -0.48602 -0.47530 -0.47071 -0.44560 -0.43180 -0.43108 -0.42680 -0.41853 -0.41100 -0.40434 -0.40167 -0.39468 -0.38826 -0.38073 -0.37896 -0.37363 -0.35392 -0.34419 -0.34082 -0.33532 -0.33196 -0.32724 -0.32270 -0.32110 -0.30569 -0.30101 -0.29808 -0.27567 -0.26564 -0.26127 -0.22406 -0.21539 -0.21294 -0.20295 -0.17628 -0.07804 -0.03979 -0.02521 -0.01295 -0.00318 0.02420 0.06385 0.06431 0.06611 0.08056 0.08362 0.09261 0.10331 0.10649 0.11553 0.11980 0.12429 0.13321 0.13351 0.13846 0.14811 0.15025 0.15473 0.15805 0.16334 0.16408 0.17702 0.17961 0.18181 0.18909 0.19415 0.20795 0.21032 0.21277 0.21987 0.22417 0.23274 0.23710 0.24069 0.25073 0.25700 0.25958 0.26834 0.26978 0.27299 0.28357 0.28712 0.29090 0.29663 0.30356 0.31526 0.31960 0.32660 0.32938 0.33057 0.33907 0.34001 0.34634 0.35268 0.35829 0.36461 0.36787 0.36843 0.37049 0.37828 0.38591 0.38957 0.39175 0.40225 0.41009 0.41302 0.43405 0.43421 0.44256 0.44451 0.44947 0.45661 0.46698 0.47364 0.48162 0.49663 0.50241 0.51128 0.51617 0.54395 0.54791 0.55730 0.57277 0.61452 0.62377 0.62906 0.63474 0.65922 0.67344 0.69432 0.69693 0.70611 0.71924 0.72507 0.75110 0.75707 0.77745 0.80940 0.81723 0.83249 0.85686 0.85776 0.85998 0.88782 0.88888 0.89748 0.90248 0.91947 0.95021 0.96319 0.98020 0.98946 0.99462 1.00775 1.01842 1.03263 1.04325 1.04919 1.06320 1.06653 1.06988 1.09390 1.11073 1.11296 1.12597 1.13579 1.14584 1.15977 1.17412 1.20054 1.21850 1.26889 1.27814 1.30093 1.32010 1.35266 1.37638 1.38908 1.47851 1.50229 1.75684 1.78965 1.83334 22.26273 22.39413 22.44172 22.48505 22.49619 22.55344 22.57128 22.58011 22.60137 22.60586 22.64212 22.64463 22.70114 22.72914 22.74133 22.75228 22.79067 31.57571 41.52510 41.54961 41.57794 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.213091 -0.266388 -0.255602 0.024989 0.240204 0.002335 0.223995 0.081555 -0.095940 -0.380251 -0.493989 0.362140 -0.357170 -0.338317 -0.191091 -0.361598 -0.326653 0.398282 -0.522938 -0.779612 -0.788992 0.263784 0.287677 0.249705 0.255045 0.264092 0.212562 0.213433 0.235764 0.242428 0.231302 0.231106 0.223260 0.216933 0.234429 0.225961 0.226077 0.224577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.213091 -0.266388 -0.255602 0.024989 0.240204 0.002335 0.223995 0.081555 -0.095940 -0.116467 -0.206312 0.362140 -0.107465 -0.083273 0.073000 0.064398 -0.090889 0.398282 0.181898 -0.104991 -0.112378 0.00000 1.10571515e-01 2.18132572e+00 3.96416696e-02 3.79991557e+02 -1.46461906e+01 1.98973207e+02 -5.00511783e-01 1.09170198e-02 1.08604625e+02 -5.7990 -0.0008 -0.0007 -0.0004 4.8634 6.7817 12.7729 25.3261 51.6790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0828 25.1550 51.6268 65.5952 69.4909 105.9593 115.4916 123.6787 140.6328 173.0112 176.6970 213.9574 218.4861 234.0027 265.1132 272.2733 291.5579 320.7312 351.3589 357.9607 373.8246 396.9710 426.6676 453.8092 462.2928 495.4466 516.5566 555.5346 568.0827 606.9123 622.6672 631.7123 642.4351 707.7852 719.5002 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