Gaussian 09 GINC-KIMIK2023 CBGUSER 000050869 EM64L-G09RevD.01 16-May-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 188.1411999999999 0 1 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18638.inp" -scrdir="/scratch/" chk=000050869.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050869 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 10 3 8 28 31 32 5 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 11 12 13 29 14 30 15 33 15 34 35 1.421 1.3708 1.4273 1.4579 1.0194 1.0197 1.0192 1.5302 1.5319 1.0966 1.0967 1.527 1.0968 1.0969 1.5295 1.0976 1.0976 1.5221 1.0972 1.0972 1.0981 1.0978 1.0962 1.0979 1.3901 1.39 1.3949 1.0856 1.3949 1.0862 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 8 2 2 31 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 2 2 2 6 6 24 1 1 1 7 7 26 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 28 28 31 32 32 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 12 12 13 29 29 14 30 30 15 33 33 15 34 34 14 35 35 116.8193 108.257 109.3375 109.8811 109.4783 108.7848 105.8442 111.2228 109.6463 109.7028 109.5453 109.4298 107.206 111.3477 109.4734 109.6178 109.6419 109.5218 107.1435 113.111 109.0223 109.165 109.2822 109.2948 106.7678 111.6618 110.2095 110.2831 109.4345 109.2348 105.8449 111.9664 110.3828 109.7396 108.6194 108.5803 107.4254 108.8656 109.1299 111.6684 110.0409 107.7084 109.4103 119.6585 119.6524 120.6891 119.6591 122.6605 117.657 119.6556 120.571 119.7735 119.9946 120.04 119.9641 120.0008 119.998 120.0012 120.0009 120.0022 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 8 8 28 28 3 3 3 28 28 28 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 12 12 1 1 11 11 10 10 29 29 10 10 30 30 11 11 33 33 12 12 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 10 10 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 26 27 11 12 31 32 31 32 6 24 25 6 24 25 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 1 26 27 1 26 27 1 26 27 13 29 13 29 14 30 14 30 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35 150.8227 -89.0555 32.0299 30.0063 -149.9512 68.9619 -175.8119 -50.7259 64.5003 -178.9639 -57.8237 60.3884 -59.6182 61.5219 179.7341 -178.6294 59.9713 -57.2836 60.058 -61.3413 -178.5963 -57.4239 -178.8232 63.9218 -179.3911 58.8122 -57.476 -58.0194 -179.8161 63.8957 59.2437 -62.553 -178.8412 -178.2514 59.898 -56.6039 -56.9503 -178.8009 64.6972 60.3469 -61.5037 -178.0056 -178.3372 59.5093 -57.0186 -56.6865 -178.84 64.6321 59.8204 -62.333 -178.861 -179.3747 61.0686 -58.1289 -57.0783 -176.635 64.1675 58.3739 -61.1827 179.6198 -179.9562 1.8459 0.0009 -178.197 179.9631 -0.0193 0.006 -179.9764 -0.0047 -179.5977 178.2825 -1.3105 -0.0091 179.9789 179.9735 -0.0386 0.0016 -179.9034 179.5949 -0.3101 0.0053 179.9104 -179.9826 -0.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 6864 LenP2D= 22152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00354 0.00366 0.00388 0.00411 0.00541 0.00906 0.00925 0.01967 0.02156 0.02157 0.02159 0.02161 0.02178 0.02187 0.02196 0.02226 0.02282 0.02692 0.03074 0.03484 0.03530 0.03545 0.03644 0.04411 0.04805 0.04840 0.04840 0.04907 0.05450 0.05531 0.05600 0.08297 0.08330 0.08353 0.08398 0.09115 0.11048 0.12000 0.12213 0.12221 0.12251 0.12523 0.12753 0.13683 0.15298 0.15879 0.15999 0.16001 0.16004 0.16110 0.16544 0.21425 0.21776 0.21907 0.21911 0.21979 0.21995 0.22073 0.22122 0.23401 0.23535 0.24109 0.29107 0.29265 0.29410 0.29518 0.29939 0.30455 0.33834 0.33926 0.33932 0.33949 0.33973 0.33994 0.34026 0.34039 0.34050 0.34057 0.34086 0.34116 0.35243 0.35255 0.35266 0.35288 0.35327 0.37150 0.38931 0.42272 0.42324 0.43397 0.44112 0.44537 0.45848 0.46393 0.46570 0.47243 0.48711 0.55242 RFO step: Lambda=-3.05081813D-08. 1 2 0.00053579 0.00000029 0.00000015 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.78656 2.65352 2.69122 2.79979 1.95621 1.94240 1.92736 2.92040 2.91938 2.09714 2.09671 2.92129 2.09829 2.09746 2.91315 2.09247 2.10125 2.89148 2.09175 2.09172 2.11582 2.08699 2.09885 2.09871 2.67983 2.68000 2.67398 2.06735 2.66117 2.06828 2.66783 2.07139 2.67870 2.07092 2.06930 2.05866 1.98229 1.98554 1.94255 2.06296 1.98068 2.01716 1.97206 1.90649 1.90611 1.91214 1.90794 1.85546 1.96577 1.90530 1.90454 1.91430 1.91384 1.85686 1.96630 1.92323 1.90329 1.89415 1.91343 1.86047 1.95757 1.91943 1.92053 1.89875 1.89975 1.86531 1.92463 1.96445 1.86991 1.90930 1.92931 1.86518 1.86880 1.91363 1.91280 1.93691 1.93678 1.89482 2.17256 2.01251 2.09811 2.08162 2.11465 2.08692 2.09080 2.06983 2.12256 2.11023 2.07899 2.09397 2.10412 2.08383 2.09524 2.08150 2.10084 2.10085 3.13629 -1.04409 1.03411 0.00955 -3.13145 1.43372 -2.40448 -0.81246 1.63253 3.08150 -1.06432 0.98093 -0.93374 1.20363 -3.03431 -3.13509 1.01729 -1.00542 1.01496 -1.11585 -3.13856 -1.00761 -3.13841 1.12206 3.13168 1.01352 -1.02289 -1.02154 -3.13969 1.10708 1.00522 -1.11293 3.13384 -3.13783 1.02993 -1.02037 -1.01212 -3.12754 1.10535 1.02095 -1.09448 3.13841 3.11978 0.95033 -1.09893 -1.02879 3.08494 1.03569 0.99691 -1.17255 3.06139 -3.12931 1.06596 -1.04247 -1.00203 -3.08994 1.08481 1.02452 -1.06340 3.11135 -3.14107 0.00033 -0.00010 3.14130 3.14071 0.00051 -0.00032 -3.14052 0.00040 -3.14107 -3.14100 0.00071 0.00044 -3.14058 3.14059 -0.00042 -0.00029 3.14105 3.14118 -0.00067 -0.00014 -3.14147 3.14087 -0.00046 -0.00001 0.00003 -0.00004 0.00002 -0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00003 0.00001 0.00003 0.00014 0.00012 0.00016 0.00013 0.00011 0.00016 0.00014 0.00012 0.00017 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00005 -0.00012 0.00005 -0.00013 -0.00010 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00002 0.00005 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00006 0.00001 0.00005 -0.00009 0.00008 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00006 0.00000 0.00004 -0.00003 -0.00010 0.00000 0.00005 0.00008 -0.00003 0.00002 -0.00008 -0.00003 0.00007 0.00004 -0.00002 0.00003 0.00012 -0.00012 0.00001 -0.00002 0.00005 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0.00002 0.00002 0.00002 0.00006 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00009 0.00001 0.00000 -0.00014 0.00010 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00006 -0.00003 0.00005 -0.00002 -0.00011 0.00001 0.00004 0.00007 -0.00002 0.00000 -0.00005 -0.00002 0.00008 0.00002 -0.00002 0.00000 0.00011 -0.00012 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00020 -0.00022 -0.00018 0.00036 0.00029 0.00022 0.00019 0.00028 0.00026 0.00011 0.00014 0.00017 -0.00001 0.00002 0.00005 -0.00031 -0.00033 -0.00032 -0.00034 -0.00037 -0.00035 -0.00030 -0.00033 -0.00031 -0.00036 -0.00036 -0.00032 -0.00032 -0.00032 -0.00028 -0.00036 -0.00036 -0.00032 0.00056 0.00056 0.00060 0.00058 0.00058 0.00062 0.00056 0.00056 0.00060 -0.00032 -0.00031 -0.00034 -0.00032 -0.00031 -0.00034 -0.00035 -0.00034 -0.00037 0.00067 0.00072 0.00072 0.00070 0.00074 0.00075 0.00069 0.00074 0.00074 -0.00008 -0.00009 0.00000 -0.00001 0.00009 0.00013 0.00002 0.00006 -0.00001 0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00007 -0.00003 0.00000 0.00005 -0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00007 2.78647 2.65358 2.69114 2.79984 1.95609 1.94231 1.92733 2.92039 2.91938 2.09715 2.09672 2.92130 2.09831 2.09746 2.91313 2.09247 2.10127 2.89149 2.09175 2.09172 2.11577 2.08701 2.09887 2.09873 2.67989 2.68000 2.67399 2.06733 2.66119 2.06828 2.66785 2.07139 2.67871 2.07091 2.06932 2.05872 1.98228 1.98545 1.94257 2.06295 1.98054 2.01726 1.97209 1.90650 1.90610 1.91214 1.90793 1.85542 1.96577 1.90531 1.90455 1.91432 1.91383 1.85684 1.96629 1.92324 1.90330 1.89415 1.91346 1.86043 1.95759 1.91946 1.92048 1.89872 1.89980 1.86529 1.92453 1.96446 1.86995 1.90937 1.92929 1.86518 1.86874 1.91361 1.91288 1.93693 1.93676 1.89483 2.17268 2.01239 2.09812 2.08159 2.11466 2.08693 2.09080 2.06980 2.12258 2.11023 2.07904 2.09392 2.10410 2.08385 2.09523 2.08152 2.10080 2.10086 3.13609 -1.04432 1.03392 0.00991 -3.13116 1.43393 -2.40429 -0.81217 1.63279 3.08161 -1.06419 0.98110 -0.93375 1.20364 -3.03425 -3.13540 1.01696 -1.00574 1.01462 -1.11622 -3.13891 -1.00791 -3.13874 1.12175 3.13132 1.01317 -1.02321 -1.02186 -3.14001 1.10680 1.00485 -1.11330 3.13351 -3.13727 1.03049 -1.01977 -1.01154 -3.12696 1.10597 1.02151 -1.09392 3.13901 3.11946 0.95002 -1.09927 -1.02911 3.08463 1.03535 0.99656 -1.17289 3.06101 -3.12864 1.06668 -1.04175 -1.00133 -3.08920 1.08556 1.02521 -1.06266 3.11209 -3.14114 0.00025 -0.00010 3.14129 3.14080 0.00064 -0.00030 -3.14046 0.00039 -3.14104 -3.14101 0.00076 0.00041 -3.14056 3.14052 -0.00045 -0.00028 3.14110 3.14114 -0.00066 -0.00012 -3.14150 3.14085 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.002196 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.491861e-08 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 10 3 8 28 31 32 5 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 11 12 13 29 14 30 15 33 15 34 35 1.4746 1.4042 1.4241 1.4816 1.0352 1.0279 1.0199 1.5454 1.5449 1.1098 1.1095 1.5459 1.1104 1.1099 1.5416 1.1073 1.1119 1.5301 1.1069 1.1069 1.1196 1.1044 1.1107 1.1106 1.4181 1.4182 1.415 1.094 1.4082 1.0945 1.4118 1.0961 1.4175 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 8 2 2 31 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 2 2 2 6 6 24 1 1 1 7 7 26 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 28 28 31 32 32 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 12 12 13 29 29 14 30 30 15 33 33 15 34 34 14 35 35 117.9524 113.5766 113.7631 111.3 118.1986 113.4848 115.5748 112.9908 109.2339 109.2121 109.5575 109.3168 106.3097 112.6304 109.1659 109.1222 109.6816 109.6547 106.3902 112.6606 110.193 109.0503 108.5268 109.6316 106.5968 112.1603 109.9755 110.0385 108.7902 108.8476 106.8745 110.2733 112.5546 107.1379 109.3947 110.5413 106.867 107.0741 109.643 109.5955 110.9768 110.9694 108.5654 124.4787 115.3085 120.2128 119.2678 121.1604 119.5718 119.794 118.5924 121.6136 120.9074 119.1171 119.9754 120.557 119.3946 120.0484 119.261 120.3692 120.3698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 8 8 28 28 3 3 3 28 28 28 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 12 12 1 1 11 11 10 10 29 29 10 10 30 30 11 11 33 33 12 12 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 10 10 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 26 27 11 12 31 32 31 32 6 24 25 6 24 25 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 1 26 27 1 26 27 1 26 27 13 29 13 29 14 30 14 30 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 179.6961 -59.8221 59.25 0.5471 -179.4188 82.1458 -137.7668 -46.5503 93.5371 176.557 -60.9811 56.2031 -53.4992 68.9627 -173.8531 -179.6274 58.2864 -57.6065 58.1528 -63.9333 -179.8262 -57.7315 -179.8177 64.2894 179.4318 58.0706 -58.6074 -58.5298 -179.891 63.4309 57.5948 -63.7664 179.5555 -179.7845 59.0105 -58.4627 -57.9901 -179.195 63.3318 58.4959 -62.709 179.8177 178.7503 54.4496 -62.9638 -58.9454 176.7539 59.3405 57.1187 -67.182 175.4046 -179.2961 61.0752 -59.7292 -57.4118 -177.0405 62.1551 58.7004 -60.9283 178.2673 -179.97 0.0191 -0.0056 179.9835 179.9493 0.0291 -0.0182 -179.9384 0.023 -179.97 -179.9662 0.0408 0.025 -179.9418 179.9427 -0.0241 -0.0164 179.9689 179.9765 -0.0382 -0.0079 -179.9932 179.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.705311 0.000000 9.811787 1.427321 0.000000 4.919481 3.844967 4.892456 0.000000 3.757263 5.003387 6.208906 1.530227 0.000000 6.243710 2.476555 3.718993 1.531905 2.526951 0.000000 2.394762 6.327257 7.417059 2.524801 1.527021 3.885336 0.000000 7.473759 1.457924 2.338079 2.554532 3.904190 1.529540 5.079068 0.000000 1.421007 7.526192 8.715337 3.881215 2.522811 5.049749 1.522121 6.391583 0.000000 1.370763 9.820580 10.975292 6.107601 4.844223 7.353440 3.613473 8.644863 2.378218 0.000000 2.386841 10.109127 11.361384 6.602710 5.173355 7.657702 4.250888 9.065999 2.775396 1.390064 0.000000 2.386688 10.824420 11.909823 7.064151 5.941184 8.389957 4.597794 9.589590 3.606512 1.389972 2.415897 0.000000 3.658684 11.357308 12.627781 7.918363 6.484682 8.931202 5.594284 10.352367 4.144781 2.407707 1.394911 2.789782 0.000000 3.658562 11.998504 13.123484 8.307100 7.112385 9.566545 5.862258 10.813925 4.741685 2.407606 2.789676 1.394937 2.415987 0.000000 4.150867 12.242273 13.454853 8.683679 7.345898 9.808440 6.280426 11.160000 4.956759 2.780105 2.415983 2.416016 1.394902 1.394827 0.000000 5.048450 4.144946 5.016024 1.096643 2.161626 2.161810 2.765725 2.784392 4.168248 6.345589 6.943505 7.273144 8.308204 8.585646 9.043030 0.000000 5.036266 4.132575 5.020135 1.096692 2.162383 2.160369 2.745669 2.792141 4.173558 6.174612 6.806006 6.962785 8.067191 8.199954 8.691258 1.765470 0.000000 4.051727 5.132557 6.393304 2.159569 1.096846 2.763182 2.158905 4.187044 2.741172 5.110960 5.249448 6.338280 6.573254 7.471651 7.572459 2.497995 3.066492 0.000000 4.060693 5.103418 6.382283 2.161425 1.096861 2.743943 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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 1.13220 0.85949 0.93616 0.88877 0.99152 1.19648 1.29189 0.15088 0.36400 0.43809 1.15948 0.83080 0.85367 0.77043 0.85152 0.98869 1.16375 0.08254 0.23333 0.33182 1.15953 0.83083 0.86303 0.79479 0.87008 1.05024 1.09559 0.13745 0.33764 0.37301 1.17426 0.81422 0.72505 0.60541 0.86373 0.88518 0.92591 0.04786 0.13318 0.20603 1.17425 0.81423 0.72449 0.60361 0.86758 0.88637 0.92422 0.05444 0.13645 0.18950 1.17425 0.81420 0.72451 0.60324 0.86363 0.88650 0.92755 0.06729 0.14618 0.18268 1.17424 0.81415 0.72559 0.60580 0.86099 0.89021 0.93398 0.05131 0.13537 0.22369 1.17430 0.81418 0.73554 0.60004 0.83148 0.86844 0.94901 0.05299 0.11214 0.25990 1.17434 0.81412 0.74530 0.60927 0.79770 0.85204 0.96998 0.04347 0.11905 0.20818 1.17439 0.81399 0.78003 0.24460 0.80475 0.94594 0.82002 -0.02929 -0.05744 0.13022 1.17427 0.81412 0.74967 0.50429 0.92013 0.91872 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-9.9001 -22.8851 9.6112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.807404 0.000000 9.985053 1.424135 0.000000 4.988536 3.866369 4.997248 0.000000 3.815169 5.057556 6.323706 1.545411 0.000000 6.344995 2.480791 3.774528 1.544870 2.576805 0.000000 2.416720 6.400706 7.568692 2.572270 1.545882 3.955299 0.000000 7.556823 1.481585 2.431282 2.568683 3.951693 1.541571 5.140881 0.000000 1.474582 7.610081 8.864058 3.933360 2.552528 5.129327 1.530105 6.466197 0.000000 1.404184 10.056027 11.278852 6.297105 5.005483 7.577257 3.738077 8.860846 2.467235 0.000000 2.497455 10.376453 11.681232 6.818241 5.366250 7.912057 4.403533 9.316879 2.901266 1.418105 0.000000 2.384454 11.188616 12.349591 7.355125 6.194507 8.729022 4.790233 9.919407 3.738851 1.418194 2.458937 0.000000 3.762850 11.762488 13.079037 8.232473 6.772721 9.306635 5.810007 10.724335 4.315308 2.444450 1.415011 2.823560 0.000000 3.687297 12.474791 13.669829 8.674640 7.437541 10.000929 6.102450 11.243059 4.910923 2.445218 2.831532 1.408233 2.441042 0.000000 4.234620 12.746820 14.015886 9.071394 7.696469 10.268936 6.541712 11.617723 5.153148 2.833581 2.459168 2.454006 1.411756 1.417507 0.000000 5.101907 4.162816 5.153532 1.109761 2.179408 2.183121 2.799149 2.804561 4.220556 6.444885 7.083455 7.401777 8.488315 8.749207 9.240617 0.000000 5.093537 4.166827 5.126007 1.109533 2.178956 2.179837 2.795386 2.793328 4.220152 6.436411 7.082035 7.385905 8.484922 8.733634 9.230673 1.776011 0.000000 4.132758 5.173537 6.502712 2.178978 1.110370 2.805586 2.186065 4.243356 2.786674 5.183075 5.358976 6.441730 6.725931 7.607081 7.739747 2.531835 3.093779 0.000000 4.127112 5.172783 6.477340 2.178082 1.109927 2.799372 2.185388 4.233008 2.790064 5.176917 5.360590 6.428239 6.725022 7.593697 7.731818 3.093389 2.532937 1.777747 0.000000 6.547638 2.705735 4.022669 2.189444 2.818607 1.107290 4.257347 2.165018 5.262558 7.701756 7.918379 8.906236 9.281861 10.127340 10.305242 3.103314 2.545056 3.140869 2.585181 0.000000 6.540743 2.710287 4.067267 2.178163 2.806790 1.111935 4.246396 2.182804 5.250293 7.695916 7.908013 8.905922 9.273601 10.127627 10.301930 2.531844 3.094645 2.576855 3.128009 1.779286 0.000000 2.621913 6.597749 7.666845 2.816480 2.187260 4.254617 1.106905 5.270239 2.158134 3.959752 4.790590 4.830327 6.150386 6.177195 6.749742 3.141633 2.583445 3.103407 2.540757 4.458047 4.790691 0.000000 2.633519 6.595587 7.684481 2.813145 2.188057 4.256669 1.106892 5.274520 2.158868 3.972105 4.795166 4.850902 6.157824 6.197182 6.764067 2.583761 3.129849 2.546463 3.103359 4.801161 4.449746 1.778132 0.000000 7.605983 2.172843 2.759912 2.773065 4.227295 2.185492 5.232422 1.119645 6.627095 8.944088 9.499228 9.925754 10.909397 11.275060 11.731821 2.545004 3.074460 4.437854 4.759573 3.092399 2.566026 5.413907 5.127917 0.000000 7.683587 2.092623 2.633131 2.851932 4.279547 2.188802 5.312274 1.104385 6.691544 9.013065 9.553642 10.001655 10.960252 11.345013 11.790617 3.200712 2.626028 4.811358 4.447092 2.503406 3.102867 5.208678 5.518132 1.786288 0.000000 2.123456 7.737074 9.039638 4.260932 2.827225 5.296222 2.188962 6.692504 1.110664 2.758437 2.847252 4.080544 4.200839 5.109511 5.168737 4.440713 4.791056 2.604006 3.168011 5.495710 5.180652 3.092246 2.517870 6.800580 7.085668 0.000000 2.122797 7.727391 9.014151 4.255865 2.816333 5.283272 2.188812 6.679868 1.110589 2.753610 2.845827 4.071362 4.196328 5.099146 5.160289 4.787226 4.443743 3.145380 2.595641 5.180805 5.467573 2.524967 3.092946 7.014636 6.836264 1.803451 0.000000 8.906435 1.035184 2.070718 4.112854 5.129992 2.661328 6.540023 2.093071 7.647070 10.102554 10.329380 11.285282 11.692827 12.534542 12.730549 4.333263 4.649847 5.020974 5.292536 2.959656 2.445061 6.900499 6.692640 2.552270 2.972149 7.624780 7.797702 0.000000 2.787889 9.679703 11.025912 6.313853 4.794621 7.255341 4.114099 8.720657 2.594703 2.193935 1.093996 3.457061 2.174171 3.925435 3.443884 6.670178 6.675885 4.677483 4.688312 7.195747 7.179844 4.638982 4.635393 8.974750 9.020516 2.348805 2.354765 9.578680 0.000000 2.560901 11.124498 12.204079 7.258411 6.277948 8.715851 4.773093 9.782795 4.032844 2.166761 3.439898 1.094485 3.917796 2.190176 3.455177 7.210434 7.189251 6.632143 6.614165 8.970605 8.973620 4.663387 4.689341 9.712709 9.797804 4.510577 4.500383 11.287037 4.349537 0.000000 10.397171 2.113788 1.027876 5.439517 6.804515 4.312393 7.991787 2.930960 9.318195 11.707682 12.150652 12.745808 13.552029 14.079055 14.461612 5.394156 5.644734 6.900750 7.095278 4.753326 4.461308 8.146432 7.973216 2.871732 3.264754 9.432540 9.571973 2.439784 11.520085 12.563419 0.000000 10.707119 2.055734 1.019915 5.749710 7.006605 4.452633 8.299759 3.236004 9.548142 11.976214 12.323585 13.074958 13.708700 14.377921 14.680911 6.027356 5.817696 7.204988 7.026447 4.479427 4.759677 8.358315 8.505687 3.728780 3.286030 9.744553 9.603157 2.633285 11.630935 12.959539 1.732591 0.000000 4.659919 12.150105 13.505724 8.791312 7.280027 9.738797 6.495304 11.208699 4.967308 3.434409 2.170998 3.919681 1.096134 3.437125 2.177358 9.108192 9.108917 7.134884 7.138555 9.643176 9.632153 6.906050 6.909507 11.451856 11.493586 4.720344 4.718047 12.021287 2.488296 5.013860 14.000934 14.094384 0.000000 4.551543 13.356096 14.510866 9.519008 8.356489 10.896253 6.957042 12.080668 5.870670 3.435584 3.927400 2.167718 3.436462 1.095881 2.183111 9.538447 9.518880 8.567771 8.550718 11.055470 11.058844 6.949003 6.972635 12.066856 12.140837 6.111706 6.099706 13.447793 5.021314 2.519934 14.899004 15.236194 4.346636 0.000000 5.329334 13.801901 15.083085 10.152236 8.760442 11.327603 7.631064 12.692101 6.226219 3.928608 3.450875 3.445989 2.180659 2.185849 1.095027 10.326544 10.316197 8.773394 8.765039 11.340818 11.338227 7.836268 7.851035 12.814497 12.870467 6.196855 6.187824 13.767912 4.345591 4.363569 15.533488 15.738190 2.513033 2.519874 0.000000 3.4781722 0.1140983 0.1110318 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= 177 177 177 177 177 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 6761 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.82D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 175 175 175 176 176 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.742319437032 -652.846846655893 -0.104527218861 -653.040529785999 -0.193683130106 -653.039911393368 0.000618392630 -653.050878382676 -0.010966989307 -653.051315174683 -0.000436792007 -653.051321115737 -0.000005941054 -653.051324399240 -0.000003283503 -653.051237221493 0.000087177748 -653.051237341616 -0.000000120124 -653.051237369823 -0.000000028207 -653.051237438535 -0.000000068711 -653.051237442181 -0.000000003647 -653.051237442248 -0.000000000066 -653.051237442259 -0.000000000011 -653.051237442 15 6.507205380479e+02 -3.326167095473e+03 1.119468817333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29238166e-01 6.59518102e-01 -8.52362388e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000152757 -0.033646382 0.000835458 -0.006809044 0.006053815 0.013203419 0.016443882 -0.001659530 0.003368594 0.003821962 0.007270386 -0.000435406 -0.000678984 -0.007194086 -0.000481530 0.002664546 -0.000210722 0.001194521 -0.002792162 -0.002382913 -0.003695130 -0.014843672 0.001616542 0.006079766 0.023715154 0.006725868 -0.000896384 0.002815378 0.005665796 -0.003556539 -0.006120785 0.022099109 -0.002354557 -0.004178505 -0.018689192 0.003159930 -0.003159769 0.007009029 -0.000229875 -0.004280626 -0.006226175 0.001662870 -0.014606189 0.006923887 0.005162297 0.000154568 -0.005757753 -0.005869180 -0.000664724 -0.005031454 0.005686591 0.000892779 0.005392674 -0.006113316 -0.000094494 0.005587579 0.005870268 0.001181647 0.003825324 0.005114037 -0.000671098 0.005961629 -0.006778945 -0.001600701 -0.002332056 0.006002039 0.001127913 -0.003696835 -0.005790985 0.000054726 -0.011610135 -0.010900856 0.004623690 -0.001563190 0.004027435 0.002116208 0.007872906 -0.006363892 -0.004585325 0.006273923 0.004381475 -0.006687301 0.013871029 -0.011347228 0.006101290 0.001043054 -0.002463356 0.004386663 -0.004879143 -0.000686407 0.005444292 -0.016995738 -0.014435936 0.007022877 0.004742352 0.012672113 -0.001197775 0.006392245 -0.000802350 -0.003599879 -0.004614216 0.002541633 -0.005843785 0.002162371 0.002239425 0.033646382 0.007784358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.071548767214 -653.071569109884 -0.000020342670 -653.071568951438 0.000000158446 -653.071569194724 -0.000000243286 -653.071569202280 -0.000000007557 -653.071569204645 -0.000000002365 -653.071569204741 -0.000000000096 -653.071569204748 -0.000000000006 -653.071569205 8 6.496714592150e+02 -3.290480867009e+03 1.102423354710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783979 -14.000527 -13.990089 -9.958756 -9.950145 -9.908022 -9.904439 -9.902977 -9.901780 -9.897515 -9.896561 -9.896453 -9.895481 -9.892385 -9.889106 -0.959972 -0.866460 -0.768399 -0.735667 -0.715686 -0.684169 -0.672129 -0.656152 -0.618186 -0.570048 -0.544561 -0.528963 -0.522071 -0.517854 -0.476239 -0.458226 -0.438731 -0.435452 -0.430873 -0.414169 -0.410313 -0.399280 -0.390450 -0.373671 -0.371299 -0.358444 -0.352324 -0.338050 -0.321520 -0.317276 -0.312976 -0.307961 -0.291036 -0.289753 -0.284465 -0.278837 -0.271905 -0.269066 -0.222304 -0.187967 -0.180492 -0.170276 -0.033600 -0.020893 0.054899 0.069412 0.074139 0.080152 0.085571 0.098127 0.108037 0.115005 0.119824 0.135727 0.137701 0.143917 0.145769 0.148396 0.153222 0.157076 0.160152 0.163156 0.169828 0.177694 0.188533 0.190406 0.199523 0.202197 0.207454 0.217045 0.224532 0.229747 0.237008 0.242349 0.250441 0.260260 0.264012 0.269398 0.278888 0.290326 0.295109 0.302825 0.307415 0.319439 0.330586 0.332704 0.340365 0.345289 0.350263 0.366297 0.370426 0.375861 0.380419 0.398346 0.403549 0.407879 0.412819 0.422225 0.433317 0.439703 0.442355 0.452829 0.459897 0.467004 0.479361 0.481728 0.487793 0.506371 0.516153 0.525144 0.537626 0.544732 0.575493 0.601046 0.607161 0.626656 0.643737 0.654987 0.659221 0.687184 0.719045 0.760949 0.789777 0.834699 0.835898 0.871847 0.901329 0.903410 0.914460 0.931290 0.945711 0.948096 0.953312 0.966015 0.989218 0.991320 0.999186 1.004305 1.010577 1.020624 1.055694 1.082809 1.113072 1.116721 1.142765 1.146683 1.157821 1.168452 1.182296 1.183871 1.210042 1.227519 1.270590 1.292989 1.311095 1.347582 1.452899 1.498025 1.547922 1.805289 22.283767 22.488175 22.534152 22.548824 22.558365 22.596707 22.635125 22.643560 22.672514 22.680533 22.681038 22.774544 31.419855 31.487011 41.571308 29.116074 22.051068 22.051356 15.957221 15.958770 15.958787 15.956108 15.956350 15.955073 15.954759 15.958392 15.956296 15.956849 15.958274 15.957712 2.525222 1.921813 1.530567 1.408146 1.594211 1.643394 1.611108 1.698218 1.651935 1.572010 1.485316 1.535372 1.294465 1.317596 1.296012 1.355330 0.915082 1.369585 1.414708 1.063022 1.359140 1.273988 1.285138 1.121217 1.180183 1.421864 1.282946 1.121949 1.374918 1.140268 1.395605 1.373022 1.115234 1.233684 1.577968 1.025274 1.972688 1.457442 1.131436 1.679643 1.697421 1.708500 1.370109 1.581374 1.981792 1.164569 1.644701 1.025022 1.136064 1.187101 1.745217 1.045883 1.391787 1.200893 1.215878 1.187847 1.146849 1.195588 1.398652 1.180830 1.507651 1.310888 1.466884 1.533315 1.408610 1.186702 1.240180 1.875543 1.159106 1.616656 1.160935 1.606650 1.405079 1.648254 1.634486 1.408781 1.442187 1.158445 1.489008 1.673622 1.138331 1.083823 1.165858 1.312065 1.430150 1.467799 1.328786 1.727414 1.756088 1.855903 1.412175 1.607354 1.814303 1.496648 1.911718 1.577049 1.927607 1.903521 2.033973 2.193312 2.411144 1.923345 1.971507 2.249776 1.940684 2.148323 1.874411 2.221705 2.264601 1.849032 2.077250 1.766868 2.046264 2.095004 2.113199 3.375605 1.790600 1.953044 1.936554 2.011031 2.921917 2.179178 2.468735 2.923704 2.804878 2.819276 2.988466 2.820250 2.881145 3.176764 2.894517 2.834292 3.014733 3.031776 2.567065 3.041894 2.870448 2.995458 2.900471 2.840247 2.976357 2.512554 2.679693 2.651381 2.591426 2.567658 2.541875 2.669546 2.542943 2.797883 2.822049 3.142948 3.083416 2.688677 2.766469 2.967091 3.061677 2.990391 3.020365 5.357610 57.409258 57.413369 57.405732 57.410625 57.406399 57.406638 57.392370 57.394904 57.389787 57.385696 57.372002 57.381238 80.089981 80.055118 105.841855 6.496714592150D+02 PT1520.900S 2017-05-16T10:46:20.000+02:00 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.249471 -0.266023 -0.512201 -0.380817 -0.375149 -0.390026 -0.415327 -0.398020 -0.333445 0.372783 -0.367246 -0.390048 -0.236673 -0.199900 -0.257312 0.197459 0.204784 0.194713 0.199580 0.223528 0.181877 0.217197 0.217780 0.171533 0.237911 0.205932 0.208945 0.228497 0.254512 0.254141 0.236223 0.271245 0.229061 0.232634 0.231322 0.00000 -9.90802 -9.90444 -9.90298 -9.90178 -9.89752 -9.89656 -9.89645 -9.89548 -9.89239 -9.88911 -0.95997 -0.86646 -0.76840 -0.73567 -0.71569 -0.68417 -0.67213 -0.65615 -0.61819 -0.57005 -0.54456 -0.52896 -0.52207 -0.51785 -0.47624 -0.45823 -0.43873 -0.43545 -0.43087 -0.41417 -0.41031 -0.39928 -0.39045 -0.37367 -0.37130 -0.35844 -0.35232 -0.33805 -0.32152 -0.31728 -0.31298 -0.30796 -0.29104 -0.28975 -0.28446 -0.27884 -0.27190 -0.26907 -0.22230 -0.18797 -0.18049 -0.17028 -0.03360 -0.02089 0.05490 0.06941 0.07414 0.08015 0.08557 0.09813 0.10804 0.11500 0.11982 0.13573 0.13770 0.14392 0.14577 0.14840 0.15322 0.15708 0.16015 0.16316 0.16983 0.17769 0.18853 0.19041 0.19952 0.20220 0.20745 0.21705 0.22453 0.22975 0.23701 0.24235 0.25044 0.26026 0.26401 0.26940 0.27889 0.29033 0.29511 0.30282 0.30742 0.31944 0.33059 0.33270 0.34037 0.34529 0.35026 0.36630 0.37043 0.37586 0.38042 0.39835 0.40355 0.40788 0.41282 0.42222 0.43332 0.43970 0.44235 0.45283 0.45990 0.46700 0.47936 0.48173 0.48779 0.50637 0.51615 0.52514 0.53763 0.54473 0.57549 0.60105 0.60716 0.62666 0.64374 0.65499 0.65922 0.68718 0.71904 0.76095 0.78978 0.83470 0.83590 0.87185 0.90133 0.90341 0.91446 0.93129 0.94571 0.94810 0.95331 0.96602 0.98922 0.99132 0.99919 1.00430 1.01058 1.02062 1.05569 1.08281 1.11307 1.11672 1.14276 1.14668 1.15782 1.16845 1.18230 1.18387 1.21004 1.22752 1.27059 1.29299 1.31109 1.34758 1.45290 1.49803 1.54792 1.80529 22.28377 22.48817 22.53415 22.54882 22.55837 22.59671 22.63513 22.64356 22.67251 22.68053 22.68104 22.77454 31.41985 31.48701 41.57131 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78398 -14.00053 -13.99009 -9.95876 -9.95015 -9.90802 -9.90444 -9.90298 -9.90178 -9.89752 -9.89656 -9.89645 -9.89548 -9.89239 -9.88911 -0.95997 -0.86646 -0.76840 -0.73567 -0.71569 -0.68417 -0.67213 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13233 0.85935 0.94433 0.90922 0.96405 1.15700 1.30806 0.16759 0.36513 0.46324 1.15941 0.83101 0.84051 0.75415 0.83338 1.02607 1.14733 0.07511 0.29184 0.32782 1.15924 0.83137 0.82880 0.73648 0.88172 1.12148 1.07090 0.17774 0.43381 0.34297 1.17430 0.81424 0.72349 0.62002 0.85452 0.87926 0.91930 0.04679 0.13719 0.19877 1.17430 0.81425 0.72292 0.62020 0.85687 0.87953 0.91710 0.05561 0.14106 0.18543 1.17429 0.81422 0.72366 0.61755 0.85800 0.88198 0.91824 0.06493 0.14797 0.18684 1.17427 0.81418 0.72384 0.62405 0.85023 0.88459 0.93360 0.04901 0.13361 0.21801 1.17438 0.81420 0.73579 0.60332 0.81299 0.85887 0.94218 0.03193 0.10881 0.25897 1.17442 0.81412 0.74482 0.62867 0.78389 0.83765 0.95837 0.05120 0.11829 0.20372 1.17448 0.81406 0.77881 0.29071 0.78206 0.93918 0.80645 -0.07493 -0.07259 0.19324 1.17432 0.81419 0.74767 0.51967 0.92999 0.90333 0.80365 0.06195 0.11074 0.28642 1.17435 0.81413 0.74989 0.54543 0.90935 0.93076 0.78627 0.03874 0.18304 0.24944 1.17442 0.81412 0.75467 0.53217 0.90933 0.93605 0.75410 -0.01818 0.12267 0.24401 1.17443 0.81417 0.75734 0.51235 0.92314 0.92384 0.75279 0.05422 0.03792 0.24743 1.17439 0.81421 0.75222 0.52591 0.93178 0.90318 0.77709 0.14097 -0.01331 0.25206 0.51349 0.29433 0.51320 0.29074 0.51342 0.29831 0.51332 0.29368 0.51216 0.26904 0.51320 0.31126 0.51159 0.27260 0.51184 0.27387 0.51391 0.31310 0.51463 0.25897 0.51458 0.28077 0.51448 0.27952 0.50706 0.25519 0.51708 0.23557 0.51213 0.23878 0.50090 0.23792 0.50041 0.20173 0.51638 0.26222 0.51616 0.25815 0.51590 0.25781 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270305 -0.286635 -0.584512 -0.367888 -0.367274 -0.387691 -0.405385 -0.341448 -0.315159 0.368534 -0.351932 -0.381391 -0.223364 -0.197643 -0.258509 0.192174 0.196061 0.188271 0.193001 0.218806 0.175547 0.215812 0.214287 0.172991 0.226401 0.204648 0.206005 0.237752 0.247347 0.249085 0.261180 0.297855 0.221400 0.225691 0.226289 0.00000 6.94512145e-01 5.44749142e-01 -6.80966609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7653 1.3846 -1.7308 2.8336 -79.5906 -89.6691 -93.6437 0.7060 -11.7525 -1.0704 8.0439 -2.0347 -6.0092 0.7060 -11.7525 -1.0704 53.6793 -1.8613 -1.3649 -42.0698 20.2795 -81.5036 16.5129 -1.6323 -2.1681 5.1229 -9351.4088 -455.0803 -151.2052 257.0230 -540.6420 5.7763 11.9001 71.3428 18.6938 -1983.8649 -1999.9009 -106.8025 7.7052 8.4758 11.0774 0 -653.0715692 8.257E-9 1.666E-5 5.98042,-1.5127169,-4.4677031,0.5248831,-8.7377112,-0.7957824 C01 [X(C12H20N2O1)] 0.6945121 0.5447491 -0.6809666 @ 0.000030759 -0.000028364 -0.000021623 0.000037022 0.000048943 -0.000032365 -0.000004410 -0.000005440 -0.000045298 -0.000007254 0.000007529 -0.000013798 0.000011250 -0.000004563 0.000004173 0.000014972 -0.000001961 0.000015727 -0.000012446 0.000001403 -0.000004123 -0.000023057 -0.000044869 -0.000025501 -0.000005315 -0.000001219 0.000010785 -0.000013520 0.000013676 0.000001077 0.000009236 0.000013364 0.000003386 0.000006226 -0.000006918 -0.000017377 -0.000002119 0.000013345 0.000015096 -0.000005350 -0.000019390 -0.000013899 0.000002306 -0.000003899 0.000007375 -0.000000727 0.000008879 -0.000010092 0.000001926 -0.000011630 -0.000011345 -0.000000972 0.000016835 0.000012355 -0.000000205 -0.000013082 0.000012566 -0.000001560 -0.000007560 0.000009457 -0.000000679 0.000021507 0.000009695 -0.000004115 -0.000014035 -0.000015634 0.000009919 0.000007826 -0.000013616 0.000006933 0.000027008 0.000007933 -0.000005699 -0.000009773 -0.000001137 -0.000003630 0.000004837 0.000001628 0.000004669 -0.000006537 0.000011431 0.000010342 -0.000026356 0.000062734 -0.000013761 0.000000071 0.000022610 0.000004355 -0.000005574 -0.000024545 -0.000016484 0.000030134 0.000028402 -0.000014499 -0.000001457 0.000005744 -0.000008497 -0.000003137 0.000025343 -0.000001077 -0.000001379 -0.000020402 -0.000004538 0.000001785 0.000003240 188.1411999999999 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050869 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19280.inp" -scrdir="/scratch/" chk=000050869-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 000050869 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000030 0.085933 0.022180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.889419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.3144960975 190 440 190 57 57 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 35 35 35 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 0 188.1411999999999 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.807404 0.000000 9.985053 1.424135 0.000000 4.988536 3.866369 4.997248 0.000000 3.815169 5.057556 6.323706 1.545411 0.000000 6.344995 2.480791 3.774528 1.544869 2.576804 0.000000 2.416720 6.400706 7.568692 2.572270 1.545882 3.955298 0.000000 7.556823 1.481585 2.431282 2.568683 3.951693 1.541571 5.140881 0.000000 1.474582 7.610081 8.864058 3.933360 2.552528 5.129327 1.530105 6.466197 0.000000 1.404183 10.056026 11.278852 6.297105 5.005483 7.577257 3.738076 8.860846 2.467235 0.000000 2.497455 10.376453 11.681232 6.818241 5.366250 7.912057 4.403533 9.316879 2.901267 1.418106 0.000000 2.384454 11.188616 12.349591 7.355126 6.194507 8.729022 4.790233 9.919407 3.738851 1.418194 2.458937 0.000000 3.762850 11.762489 13.079037 8.232473 6.772721 9.306635 5.810008 10.724335 4.315308 2.444450 1.415012 2.823561 0.000000 3.687297 12.474790 13.669829 8.674639 7.437540 10.000929 6.102450 11.243059 4.910923 2.445218 2.831532 1.408233 2.441042 0.000000 4.234620 12.746820 14.015886 9.071394 7.696470 10.268936 6.541712 11.617724 5.153149 2.833581 2.459169 2.454006 1.411756 1.417507 0.000000 5.101907 4.162816 5.153532 1.109761 2.179408 2.183121 2.799149 2.804561 4.220556 6.444884 7.083455 7.401777 8.488315 8.749207 9.240617 0.000000 5.093537 4.166827 5.126007 1.109533 2.178956 2.179837 2.795386 2.793328 4.220151 6.436410 7.082035 7.385904 8.484922 8.733634 9.230672 1.776010 0.000000 4.132758 5.173537 6.502711 2.178977 1.110369 2.805586 2.186065 4.243356 2.786674 5.183075 5.358977 6.441730 6.725932 7.607081 7.739747 2.531835 3.093778 0.000000 4.127112 5.172783 6.477340 2.178082 1.109927 2.799372 2.185388 4.233008 2.790064 5.176917 5.360590 6.428239 6.725022 7.593697 7.731818 3.093389 2.532936 1.777748 0.000000 6.547638 2.705735 4.022670 2.189444 2.818607 1.107290 4.257347 2.165018 5.262557 7.701756 7.918379 8.906236 9.281861 10.127339 10.305242 3.103314 2.545056 3.140869 2.585181 0.000000 6.540743 2.710287 4.067267 2.178163 2.806790 1.111936 4.246396 2.182805 5.250293 7.695916 7.908013 8.905922 9.273601 10.127626 10.301930 2.531845 3.094646 2.576855 3.128009 1.779286 0.000000 2.621913 6.597749 7.666845 2.816480 2.187260 4.254617 1.106904 5.270240 2.158133 3.959751 4.790589 4.830327 6.150385 6.177194 6.749742 3.141633 2.583445 3.103407 2.540757 4.458047 4.790691 0.000000 2.633519 6.595587 7.684481 2.813146 2.188057 4.256670 1.106891 5.274521 2.158868 3.972104 4.795165 4.850902 6.157824 6.197181 6.764066 2.583761 3.129849 2.546463 3.103359 4.801161 4.449747 1.778132 0.000000 7.605983 2.172843 2.759912 2.773065 4.227294 2.185491 5.232421 1.119644 6.627094 8.944087 9.499227 9.925754 10.909397 11.275059 11.731821 2.545003 3.074459 4.437853 4.759573 3.092399 2.566026 5.413906 5.127917 0.000000 7.683587 2.092623 2.633131 2.851931 4.279547 2.188801 5.312273 1.104384 6.691543 9.013065 9.553641 10.001655 10.960252 11.345013 11.790616 3.200712 2.626029 4.811357 4.447092 2.503406 3.102867 5.208678 5.518132 1.786287 0.000000 2.123455 7.737074 9.039638 4.260932 2.827226 5.296222 2.188962 6.692504 1.110664 2.758437 2.847252 4.080544 4.200839 5.109510 5.168737 4.440714 4.791056 2.604007 3.168011 5.495711 5.180652 3.092245 2.517869 6.800580 7.085668 0.000000 2.122797 7.727391 9.014151 4.255865 2.816334 5.283273 2.188813 6.679868 1.110589 2.753610 2.845826 4.071362 4.196328 5.099145 5.160289 4.787226 4.443743 3.145381 2.595641 5.180805 5.467574 2.524966 3.092946 7.014636 6.836265 1.803452 0.000000 8.906435 1.035183 2.070717 4.112853 5.129992 2.661328 6.540023 2.093070 7.647070 10.102554 10.329380 11.285282 11.692827 12.534541 12.730549 4.333263 4.649847 5.020974 5.292536 2.959656 2.445061 6.900499 6.692640 2.552270 2.972148 7.624781 7.797702 0.000000 2.787889 9.679703 11.025912 6.313853 4.794622 7.255342 4.114099 8.720657 2.594703 2.193935 1.093995 3.457061 2.174171 3.925434 3.443884 6.670178 6.675885 4.677483 4.688312 7.195747 7.179844 4.638982 4.635393 8.974749 9.020516 2.348805 2.354765 9.578680 0.000000 2.560902 11.124498 12.204079 7.258411 6.277948 8.715851 4.773093 9.782796 4.032845 2.166761 3.439898 1.094485 3.917796 2.190176 3.455177 7.210434 7.189251 6.632143 6.614166 8.970605 8.973620 4.663387 4.689341 9.712709 9.797804 4.510577 4.500383 11.287037 4.349537 0.000000 10.397171 2.113788 1.027876 5.439516 6.804515 4.312393 7.991787 2.930960 9.318195 11.707681 12.150652 12.745808 13.552029 14.079055 14.461612 5.394156 5.644734 6.900750 7.095278 4.753327 4.461308 8.146432 7.973216 2.871732 3.264754 9.432540 9.571974 2.439784 11.520085 12.563419 0.000000 10.707119 2.055734 1.019915 5.749709 7.006605 4.452633 8.299759 3.236004 9.548142 11.976214 12.323585 13.074957 13.708701 14.377921 14.680911 6.027356 5.817696 7.204987 7.026446 4.479427 4.759677 8.358315 8.505687 3.728780 3.286030 9.744553 9.603157 2.633285 11.630935 12.959539 1.732592 0.000000 4.659919 12.150105 13.505724 8.791312 7.280027 9.738797 6.495305 11.208699 4.967308 3.434409 2.170998 3.919682 1.096134 3.437126 2.177358 9.108192 9.108917 7.134884 7.138555 9.643176 9.632153 6.906049 6.909507 11.451855 11.493586 4.720344 4.718047 12.021287 2.488296 5.013860 14.000934 14.094384 0.000000 4.551543 13.356096 14.510866 9.519009 8.356489 10.896253 6.957042 12.080668 5.870670 3.435585 3.927400 2.167718 3.436462 1.095881 2.183111 9.538447 9.518880 8.567771 8.550718 11.055470 11.058844 6.949003 6.972635 12.066855 12.140837 6.111706 6.099706 13.447793 5.021314 2.519934 14.899004 15.236194 4.346636 0.000000 5.329334 13.801901 15.083085 10.152235 8.760442 11.327603 7.631064 12.692101 6.226219 3.928608 3.450875 3.445990 2.180658 2.185850 1.095027 10.326544 10.316196 8.773394 8.765039 11.340817 11.338227 7.836268 7.851034 12.814496 12.870467 6.196855 6.187824 13.767911 4.345590 4.363570 15.533487 15.738190 2.513033 2.519874 0.000000 C12H20N2O 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 0 188.1411999999999 AuxInfo=1/0/N:4,5,15,13,14,6,7,11,12,8,9,10,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3/rA:35ONNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7;s1;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s3;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4781724 0.1140983 0.1110318 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= 8515 NPrTT= 42570 LenC2= 6761 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.82D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 174 175 175 175 175 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.783625780950 -652.875996559949 -0.092370778999 -653.055525691701 -0.179529131753 -653.055432978183 0.000092713518 -653.070838312574 -0.015405334391 -653.071382492181 -0.000544179607 -653.071396255861 -0.000013763679 -653.071404570270 -0.000008314409 -653.071646368373 -0.000241798103 -653.071646431873 -0.000000063500 -653.071646501308 -0.000000069435 -653.071646551205 -0.000000049897 -653.071646556519 -0.000000005314 -653.071646556630 -0.000000000111 -653.071646556654 -0.000000000024 -653.071646556632 0.000000000021 -653.071646557 16 6.496711428908e+02 -3.290480327554e+03 1.102423042009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123733. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.71D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 9.88D+01 2.52D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 3.23D-01 8.06D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 5.70D-05 7.07D-04. 53 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 8.11D-09 9.71D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 4.72D-13 7.17D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 2.50D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.196 3.139 136.587 0.153 -0.350 90.272 309.370 8.798 264.212 0.747 -0.445 148.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.400S 2017-05-16T10:52:47.000+02:00 -18.78398 -14.00054 -13.99009 -9.95877 -9.95015 -9.90802 -9.90445 -9.90299 -9.90179 -9.89752 -9.89656 -9.89646 -9.89548 -9.89239 -9.88911 -0.95997 -0.86646 -0.76840 -0.73567 -0.71569 -0.68417 -0.67213 -0.65615 -0.61819 -0.57005 -0.54457 -0.52897 -0.52207 -0.51785 -0.47624 -0.45823 -0.43873 -0.43545 -0.43088 -0.41417 -0.41032 -0.39928 -0.39045 -0.37367 -0.37130 -0.35845 -0.35233 -0.33806 -0.32152 -0.31728 -0.31298 -0.30796 -0.29104 -0.28975 -0.28447 -0.27884 -0.27191 -0.26907 -0.22230 -0.18797 -0.18049 -0.17028 -0.03361 -0.02090 0.05490 0.06941 0.07414 0.08015 0.08557 0.09812 0.10803 0.11500 0.11982 0.13572 0.13770 0.14391 0.14577 0.14840 0.15322 0.15708 0.16015 0.16315 0.16982 0.17769 0.18853 0.19040 0.19952 0.20220 0.20745 0.21704 0.22452 0.22974 0.23701 0.24235 0.25044 0.26026 0.26401 0.26934 0.27887 0.29033 0.29508 0.30281 0.30741 0.31944 0.33058 0.33271 0.34039 0.34529 0.35026 0.36627 0.37042 0.37586 0.38035 0.39833 0.40353 0.40788 0.41281 0.42218 0.43330 0.43969 0.44235 0.45282 0.45989 0.46699 0.47936 0.48173 0.48778 0.50637 0.51616 0.52513 0.53762 0.54473 0.57549 0.60104 0.60717 0.62666 0.64380 0.65498 0.65929 0.68717 0.71905 0.76095 0.78977 0.83469 0.83590 0.87183 0.90133 0.90341 0.91445 0.93129 0.94571 0.94809 0.95331 0.96601 0.98922 0.99132 0.99918 1.00430 1.01058 1.02061 1.05571 1.08281 1.11307 1.11667 1.14276 1.14667 1.15782 1.16844 1.18229 1.18386 1.21004 1.22751 1.27059 1.29298 1.31108 1.34757 1.45290 1.49802 1.54792 1.80530 22.28376 22.48817 22.53414 22.54882 22.55836 22.59670 22.63512 22.64355 22.67251 22.68052 22.68103 22.77454 31.41985 31.48700 41.57131 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270297 -0.286654 -0.584493 -0.367941 -0.367310 -0.387730 -0.405487 -0.341449 -0.315056 0.368431 -0.351893 -0.381423 -0.223391 -0.197642 -0.258483 0.192197 0.196088 0.188292 0.193019 0.218821 0.175568 0.215837 0.214312 0.172991 0.226396 0.204620 0.206002 0.237763 0.247348 0.249123 0.261179 0.297854 0.221437 0.225690 0.226282 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 O N N C C C C C C C C C C C C -0.270297 -0.048892 -0.025460 0.020344 0.014001 0.006659 0.024661 0.057938 0.095565 0.368431 -0.104545 -0.132300 -0.001954 0.028049 -0.032201 0.00000 -7.04089312e-01 6.15619544e-01 6.06795406e-01 2.20196133e+02 3.13865097e+00 1.36586984e+02 1.53492926e-01 -3.50314052e-01 9.02722520e+01 -0.0009 0.0005 0.0008 5.9290 6.6170 22.2866 26.2214 35.9809 50.7966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2783 35.9364 49.7283 57.0462 92.3605 97.2432 103.7689 133.1693 146.8958 158.9206 168.2036 195.4619 233.4363 295.3235 348.8831 366.9903 408.0032 412.8491 439.9281 489.8442 504.2448 512.1659 584.7338 611.1250 692.8549 724.4191 733.1073 757.2554 760.7993 788.5616 809.6996 825.8050 886.5007 893.6530 960.9565 964.1222 981.4984 982.4631 984.9649 1005.3702 1017.3926 1022.8553 1052.3458 1074.9506 1078.4847 1084.1746 1108.2754 1146.0494 1150.6728 1163.4864 1166.6891 1178.0790 1213.9746 1218.8050 1228.2795 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