Gaussian 09 GINC-KIMIK2080 CBGUSER 000256666 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19884.inp" -scrdir="/scratch/" chk=000256666.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256666 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 7 7 8 8 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 6 9 6 8 9 5 6 7 10 11 9 21 15 16 13 22 14 23 13 14 19 24 25 17 26 18 27 20 28 20 29 30 31 32 33 1.2019 1.1993 1.4424 1.4432 1.4586 1.4528 1.5345 1.3477 1.4104 1.4088 1.4979 1.0793 1.4066 1.4064 1.3927 1.0905 1.3929 1.0963 1.4056 1.4051 1.4918 1.0889 1.0894 1.3959 1.0924 1.3961 1.0921 1.3984 1.09 1.3981 1.0899 1.099 1.0987 1.1015 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 6 4 4 10 1 1 3 4 4 9 3 3 15 2 2 3 5 5 13 5 5 14 13 13 14 10 10 12 11 11 12 8 8 17 8 8 18 15 15 20 16 16 20 12 12 12 30 30 31 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 8 9 9 6 7 7 10 11 11 3 4 4 9 21 21 15 16 16 3 7 7 13 22 22 14 23 23 14 19 19 12 24 24 12 25 25 17 26 26 18 27 27 20 28 28 20 29 29 30 31 32 31 32 32 18 33 33 125.0199 109.76 125.2201 122.3882 129.2769 108.3343 119.7696 121.4278 118.8022 125.4389 129.0041 105.557 111.204 129.254 119.541 119.6483 119.9137 120.4379 125.1799 129.6761 105.1437 120.6074 119.9817 119.4101 120.5137 120.0355 119.4505 119.2389 120.3756 120.3803 120.3508 119.7378 119.9113 120.4855 119.5606 119.9538 119.2903 120.9582 119.7473 119.2996 120.9532 119.7437 120.6557 119.3808 119.9635 120.6473 119.3822 119.9705 112.452 112.5629 110.658 106.8747 106.9485 107.0102 119.6687 120.1578 120.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 9 9 6 6 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 10 10 4 4 21 21 3 3 16 16 3 3 15 15 5 5 22 22 5 5 23 23 14 14 19 19 13 13 19 19 13 13 13 14 14 14 8 8 26 26 8 8 27 27 15 15 28 28 16 16 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 1 4 1 4 15 16 15 16 2 7 2 7 10 11 10 11 1 3 1 3 9 21 9 21 13 22 13 22 14 23 14 23 2 3 2 3 17 26 17 26 18 27 18 27 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 30 31 32 30 31 32 20 28 20 28 20 29 20 29 18 33 18 33 17 33 17 33 0.2993 -179.7348 -179.6459 0.32 -159.9566 20.1157 19.9803 -159.9474 179.5386 -0.2707 -0.4065 179.7842 -166.9012 13.3011 12.7711 -167.0266 -0.5548 179.481 179.7125 -0.2518 -179.6204 0.7516 0.088 -179.5399 -179.5281 0.7975 0.2749 -179.3994 179.3858 -0.8498 -0.4138 179.3505 -179.6904 0.1072 -0.0215 179.776 -179.811 -0.5546 0.1163 179.3727 -179.9744 -0.6571 0.0985 179.4158 0.08 -179.8455 179.7562 -0.1693 0.1988 -179.9492 -179.567 0.2851 -0.2986 179.6267 -179.473 0.4523 0.1598 -179.6917 179.3342 -0.5173 -150.0246 -29.2396 90.4443 30.8105 151.5955 -88.7206 -0.2264 179.8016 -179.4919 0.5361 -0.2072 179.8278 -179.5329 0.5021 0.1203 -179.889 -179.9079 0.0829 0.0996 -179.8911 -179.9355 0.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9095 LenP2D= 29570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00480 0.00882 0.00891 0.01035 0.01149 0.01520 0.01552 0.01806 0.01852 0.01955 0.01984 0.02039 0.02047 0.02055 0.02064 0.02081 0.02090 0.02095 0.02113 0.02116 0.02121 0.02122 0.02126 0.02129 0.02131 0.04394 0.04471 0.07153 0.07312 0.15699 0.15738 0.15915 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16019 0.16024 0.16036 0.16106 0.21488 0.21981 0.22008 0.22523 0.22974 0.23646 0.23943 0.24196 0.24661 0.24989 0.24998 0.25044 0.25130 0.27427 0.31188 0.33132 0.33181 0.33569 0.33802 0.33929 0.34035 0.34336 0.34708 0.34774 0.34815 0.34843 0.34894 0.34978 0.35135 0.35237 0.36359 0.37085 0.38531 0.40271 0.40632 0.41252 0.41800 0.42360 0.44097 0.44731 0.45110 0.45554 0.45848 0.45984 0.46701 0.49110 0.50779 0.54703 0.78987 1.04440 RFO step: Lambda=-1.24958823D-08. 1 2 0.00060836 0.00000043 0.00000041 0.00000002 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 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 2.37437 2.37267 2.69187 2.71979 2.72946 2.77173 2.89337 2.59781 2.69788 2.69561 2.79921 2.05815 2.67871 2.67856 2.65310 2.07026 2.66117 2.06537 2.68880 2.68097 2.86501 2.07217 2.07202 2.66634 2.06394 2.66637 2.06384 2.67134 2.07004 2.67137 2.07012 2.08583 2.08640 2.09347 2.06992 2.19048 1.90647 2.18624 2.17318 2.24644 1.86357 2.09491 2.13054 2.05773 2.18256 2.23404 1.86658 1.93023 2.24881 2.10415 2.08932 2.09649 2.09738 2.19316 2.23208 1.85792 2.11278 2.09310 2.07730 2.10437 2.07895 2.09986 2.05643 2.11088 2.11574 2.11392 2.08687 2.08240 2.12114 2.08010 2.08195 2.08749 2.09625 2.09933 2.08730 2.09689 2.09889 2.10447 2.08194 2.09675 2.10468 2.08201 2.09649 1.94715 1.94812 1.93385 1.88942 1.87115 1.87065 2.08496 2.09916 2.09907 -0.00064 3.13767 3.14141 -0.00347 -2.51354 0.62953 0.62753 -2.51258 -3.13351 0.00208 0.00853 -3.13906 -3.11841 0.02801 0.02306 -3.11372 0.00011 -3.13807 -3.14138 0.00363 3.13932 -0.00254 -0.00238 3.13894 -3.13811 0.00173 -0.00114 3.13870 3.13785 0.00080 0.00099 -3.13607 3.13573 0.00031 -0.00561 -3.14104 -3.13472 -0.00913 0.00540 3.13099 -3.13620 -0.01034 0.00687 3.13274 -0.00235 3.13853 3.14099 -0.00132 0.00267 -3.13699 3.13967 0.00001 0.00583 -3.13505 -3.11830 0.02401 -0.00600 3.13365 3.11808 -0.02546 -2.65483 -0.53842 1.54497 0.50482 2.62124 -1.57856 -0.01229 3.13504 -3.13785 0.00948 -0.01244 3.13498 -3.13829 0.00913 0.00682 -3.13516 -3.14056 0.00065 0.00565 -3.13556 3.14137 0.00016 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00005 -0.00009 -0.00005 -0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00001 2.37435 2.37268 2.69187 2.71983 2.72946 2.77169 2.89323 2.59784 2.69788 2.69558 2.79920 2.05811 2.67868 2.67852 2.65308 2.07024 2.66114 2.06539 2.68877 2.68095 2.86495 2.07215 2.07199 2.66632 2.06393 2.66637 2.06383 2.67132 2.07003 2.67133 2.07011 2.08582 2.08640 2.09346 2.06991 2.19049 1.90644 2.18625 2.17317 2.24641 1.86361 2.09495 2.13049 2.05774 2.18257 2.23401 1.86660 1.93019 2.24880 2.10420 2.08931 2.09646 2.09742 2.19314 2.23210 1.85793 2.11277 2.09305 2.07736 2.10438 2.07892 2.09988 2.05649 2.11084 2.11572 2.11389 2.08690 2.08240 2.12109 2.08014 2.08196 2.08746 2.09628 2.09934 2.08728 2.09692 2.09888 2.10448 2.08195 2.09674 2.10467 2.08200 2.09649 1.94723 1.94818 1.93382 1.88935 1.87114 1.87060 2.08497 2.09915 2.09907 -0.00050 3.13778 3.14144 -0.00346 -2.51373 0.62926 0.62745 -2.51274 -3.13358 0.00204 0.00836 -3.13919 -3.11892 0.02743 0.02252 -3.11432 0.00008 -3.13807 -3.14138 0.00365 3.13930 -0.00256 -0.00243 3.13890 -3.13823 0.00160 -0.00120 3.13864 3.13798 0.00094 0.00104 -3.13600 3.13582 0.00036 -0.00554 -3.14099 -3.13478 -0.00915 0.00541 3.13105 -3.13621 -0.01034 0.00679 3.13266 -0.00233 3.13855 3.14100 -0.00131 0.00266 -3.13701 3.13964 -0.00002 0.00586 -3.13502 -3.11826 0.02405 -0.00604 3.13362 3.11803 -0.02549 -2.65632 -0.53990 1.54346 0.50334 2.61976 -1.58007 -0.01222 3.13507 -3.13782 0.00947 -0.01237 3.13503 -3.13822 0.00918 0.00673 -3.13521 -3.14061 0.00064 0.00567 -3.13558 3.14141 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003385 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.783671e-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 2 3 3 3 4 4 4 5 5 7 7 8 8 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 6 9 6 8 9 5 6 7 10 11 9 21 15 16 13 22 14 23 13 14 19 24 25 17 26 18 27 20 28 20 29 30 31 32 33 1.2565 1.2556 1.4245 1.4393 1.4444 1.4667 1.5311 1.3747 1.4277 1.4265 1.4813 1.0891 1.4175 1.4174 1.404 1.0955 1.4082 1.0929 1.4229 1.4187 1.5161 1.0965 1.0965 1.411 1.0922 1.411 1.0921 1.4136 1.0954 1.4136 1.0955 1.1038 1.1041 1.1078 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 5 5 6 4 4 10 1 1 3 4 4 9 3 3 15 2 2 3 5 5 13 5 5 14 13 13 14 10 10 12 11 11 12 8 8 17 8 8 18 15 15 20 16 16 20 12 12 12 30 30 31 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 8 9 9 6 7 7 10 11 11 3 4 4 9 21 21 15 16 16 3 7 7 13 22 22 14 23 23 14 19 19 12 24 24 12 25 25 17 26 26 18 27 27 20 28 28 20 29 29 30 31 32 31 32 32 18 33 33 125.5051 109.2324 125.2625 124.5139 128.7113 106.7748 120.0298 122.0707 117.899 125.0514 128.001 106.9472 110.594 128.8474 120.5586 119.709 120.1201 120.1709 125.659 127.8888 106.4512 121.0535 119.9257 119.0208 120.5712 119.1153 120.3129 117.8246 120.9447 121.223 121.1186 119.5689 119.3125 121.5321 119.1808 119.287 119.6043 120.1064 120.2829 119.5934 120.1428 120.2576 120.5775 119.2865 120.1352 120.589 119.2902 120.1199 111.5636 111.6189 110.8013 108.256 107.2089 107.1803 119.4593 120.2731 120.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 6 6 9 9 6 6 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 10 10 4 4 21 21 3 3 16 16 3 3 15 15 5 5 22 22 5 5 23 23 14 14 19 19 13 13 19 19 13 13 13 14 14 14 8 8 26 26 8 8 27 27 15 15 28 28 16 16 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 1 4 1 4 15 16 15 16 2 7 2 7 10 11 10 11 1 3 1 3 9 21 9 21 13 22 13 22 14 23 14 23 2 3 2 3 17 26 17 26 18 27 18 27 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 30 31 32 30 31 32 20 28 20 28 20 29 20 29 18 33 18 33 17 33 17 -0.0364 179.7752 179.9895 -0.199 -144.0151 36.0694 35.955 -143.9605 -179.5371 0.1194 0.4887 -179.8548 -178.6717 1.6046 1.321 -178.4027 0.0062 -179.7981 -179.9879 0.2079 179.8699 -0.1457 -0.1364 179.8479 -179.8002 0.0992 -0.0651 179.8343 179.7858 0.0458 0.0565 -179.6835 179.6642 0.0178 -0.3217 -179.9681 -179.6063 -0.5231 0.3092 179.3924 -179.6912 -0.5923 0.3936 179.4925 -0.1344 179.8246 179.9653 -0.0757 0.1528 -179.7362 179.8896 0.0007 0.3338 -179.6253 -178.6654 1.3754 -0.3437 179.5451 178.6526 -1.4586 -152.1108 -30.8492 88.5202 28.9242 150.1857 -90.4449 -0.7042 179.6245 -179.7858 0.5429 -0.7127 179.621 -179.8105 0.5232 0.3905 -179.6312 -179.9409 0.0374 0.3238 -179.6544 179.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.635310 0.000000 2.352780 2.362504 0.000000 2.473984 3.509744 2.371200 0.000000 3.083078 4.898229 3.759403 1.452818 0.000000 1.201865 3.524191 1.442449 1.534491 2.617946 0.000000 3.502680 2.444547 2.347879 1.347681 2.530995 2.339216 0.000000 2.974460 2.988501 1.443218 3.777676 5.106756 2.559849 3.752895 0.000000 3.530024 1.199309 1.458566 2.349497 3.774561 2.372901 1.497876 2.576492 0.000000 4.467086 5.450952 4.830009 2.476805 1.410373 3.888298 3.022180 6.243789 4.480381 0.000000 2.926927 5.983815 4.409142 2.495969 1.408808 3.024662 3.771308 5.565360 4.803386 2.426616 0.000000 5.325099 7.655227 6.541659 4.273708 2.821025 5.269117 5.222737 7.824552 6.572224 2.427686 2.429025 0.000000 5.410106 6.841887 6.122721 3.757698 2.434918 5.044894 4.410141 7.506248 5.863092 1.392670 2.798438 1.405636 0.000000 4.229294 7.272773 5.796368 3.769503 2.432597 4.413713 4.952499 6.952374 6.112775 2.795777 1.392875 1.405095 2.424776 0.000000 4.328686 2.861673 2.463729 4.792494 6.199852 3.795413 4.432588 1.406635 3.009662 7.225389 6.787231 8.979959 8.546934 8.179843 0.000000 2.855507 4.344101 2.466802 4.463626 5.591888 3.001971 4.773526 1.406358 3.814366 6.848413 5.748048 8.102319 7.992438 7.073210 2.441481 0.000000 5.271928 4.164701 3.737450 6.099764 7.473566 4.959683 5.816468 2.418312 4.395586 8.556493 7.941526 10.212922 9.856007 9.327343 1.395858 2.802010 0.000000 4.160191 5.285124 3.739720 5.847539 6.982390 4.388183 6.078228 2.418405 4.976480 8.243982 7.082378 9.457910 9.384056 8.382948 2.802194 1.396111 2.417800 0.000000 6.688799 9.129556 8.023475 5.765499 4.312811 6.726416 6.690019 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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 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 1.13243 0.85920 0.97328 0.84231 1.33005 1.08547 1.00037 0.41376 0.18799 0.35183 1.13244 0.85920 0.97672 0.82846 1.23298 1.18358 0.99537 0.31146 0.28595 0.34805 1.15923 0.83095 0.81957 0.76479 0.96424 0.97209 1.13807 0.14737 0.12155 0.45656 1.17438 0.81370 0.75807 0.47594 0.92268 0.92303 0.75416 -0.09415 -0.13098 0.22407 1.17428 0.81384 0.75364 0.41862 0.90251 0.93375 0.80140 -0.13547 -0.24942 0.20673 1.17450 0.81378 0.79067 0.25987 0.88006 0.88368 0.73920 0.13268 0.08400 0.14646 1.17430 0.81394 0.74439 0.63233 0.89334 0.96399 0.78382 0.12254 0.11794 0.22838 1.17437 0.81408 0.76471 0.29462 0.81313 0.92201 0.84904 -0.11251 -0.09643 0.11336 1.17451 0.81394 0.79434 0.23321 0.92897 0.83530 0.74208 0.07548 0.09951 0.15272 1.17435 0.81395 0.75303 0.54402 0.93099 0.94022 0.75514 0.05371 0.16758 0.23022 1.17436 0.81392 0.75371 0.57510 0.95494 0.93476 0.73363 0.08146 0.10368 0.22244 1.17441 0.81399 0.76333 0.36769 0.91817 0.92585 0.73866 -0.13028 -0.23959 0.19492 1.17435 0.81399 0.75032 0.55290 0.93589 0.92666 0.76985 0.15806 0.09394 0.24157 1.17435 0.81399 0.75037 0.55306 0.92614 0.93850 0.76791 0.06999 0.18183 0.24199 1.17432 0.81406 0.75122 0.54621 0.91270 0.92954 0.79847 0.02040 0.19096 0.22652 1.17432 0.81406 0.75131 0.54269 0.95300 0.89261 0.79575 0.08938 0.12558 0.21881 1.17438 0.81410 0.75528 0.52203 0.93314 0.89712 0.79193 0.08629 0.05380 0.20799 1.17438 0.81410 0.75508 0.52315 0.91879 0.91052 0.79322 -0.03165 0.16360 0.21629 1.17415 0.81430 0.72439 0.72525 0.88580 0.93718 0.92973 0.15128 0.24575 0.23279 1.17438 0.81414 0.75529 0.51820 0.93882 0.89181 0.79368 0.13096 0.04222 0.18917 0.51430 0.20794 0.52011 0.24664 0.50821 0.20413 0.51886 0.23955 0.51844 0.23866 0.50967 0.20422 0.51030 0.20539 0.51861 0.25060 0.51873 0.25117 0.51149 0.25647 0.51194 0.25812 0.50783 0.24946 0.51961 0.24838 3.9931 0.4371 -0.0988 4.0182 -89.8696 -114.6948 -118.6619 -5.6030 -1.0259 -1.6264 17.8725 -6.9527 -10.9198 -5.6030 -1.0259 -1.6264 50.1348 18.1326 -12.3743 26.2101 26.7032 -3.0970 -8.1691 -1.6846 -9.3844 13.8476 -7605.0216 -1312.8946 -204.7463 -28.9285 -84.5566 -97.6606 76.8468 -10.3116 79.9668 -1582.5221 -1607.2586 -249.7814 -23.7397 32.4665 8.7321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710377 0.000000 2.379837 2.403547 0.000000 2.508351 3.559953 2.375903 0.000000 3.143342 4.952792 3.784823 1.466736 0.000000 1.256460 3.548602 1.424476 1.531107 2.653392 0.000000 3.552004 2.460692 2.343546 1.374702 2.561859 2.334318 0.000000 2.985388 3.011235 1.439253 3.778341 5.131355 2.545971 3.741667 0.000000 3.549284 1.255564 1.444370 2.348727 3.784136 2.338974 1.481281 2.560849 0.000000 4.560101 5.490393 4.867739 2.507071 1.427658 3.941085 3.045440 6.283488 4.492387 0.000000 2.989081 6.080634 4.465709 2.531380 1.426453 3.092311 3.835918 5.621490 4.846655 2.445154 0.000000 5.447976 7.753167 6.627288 4.342302 2.875754 5.373627 5.300008 7.914562 6.632816 2.461790 2.466886 0.000000 5.518233 6.893744 6.175899 3.800288 2.465195 5.117425 4.448724 7.563238 5.888430 1.403962 2.819928 1.422851 0.000000 4.318811 7.372126 5.867377 3.816272 2.461960 4.500468 5.021115 7.027645 6.163210 2.811145 1.408231 1.418709 2.433451 0.000000 4.265083 2.998470 2.470418 4.779163 6.187880 3.739835 4.446276 1.417510 3.067629 7.225535 6.794955 9.011365 8.552967 8.196536 0.000000 2.983847 4.290119 2.475480 4.499986 5.677565 3.068717 4.757527 1.417431 3.760205 6.951826 5.879408 8.279559 8.126982 7.237549 2.457242 0.000000 5.233260 4.266197 3.759157 6.107627 7.487744 4.935167 5.839818 2.444635 4.448026 8.584185 7.975972 10.274846 9.891769 9.373947 1.410965 2.826918 0.000000 4.256293 5.253259 3.762383 5.892064 7.072570 4.449079 6.079630 2.444448 4.950166 8.355512 7.213269 9.640567 9.526498 8.549531 2.826659 1.410984 2.441762 0.000000 6.839626 9.247781 8.135182 5.858175 4.391671 6.859015 6.789132 9.404341 8.142017 3.851449 3.857862 1.516096 2.557643 2.557578 10.513270 9.711715 11.763196 11.053976 0.000000 5.237469 5.251543 4.269662 6.583831 7.877533 5.229309 6.542397 2.830415 5.235888 9.090271 8.165134 10.564052 10.334720 9.537674 2.453241 2.453411 1.413612 1.413626 12.015877 0.000000 4.598242 2.806600 3.371969 2.225815 2.989861 3.406490 1.089124 4.717766 2.240725 2.947375 4.393779 5.384878 4.300138 5.391049 5.270117 5.785636 6.666081 7.079866 6.798680 7.464972 0.000000 5.106179 5.017470 4.897174 2.727107 2.190647 4.257264 2.729353 6.336200 4.205393 1.095534 3.444270 3.445056 2.159546 3.906552 7.136275 7.162404 8.530531 8.552390 4.716392 9.166284 2.258850 0.000000 2.207982 6.096775 4.143886 2.752150 2.178638 2.720211 4.126571 5.095337 4.841401 3.436633 1.092947 3.454586 3.912867 2.175156 6.323961 5.162984 7.391121 6.427602 4.731708 7.443053 4.889076 4.351217 0.000000 6.564412 7.473198 7.033133 4.672365 3.453827 6.075854 5.100470 8.449691 6.577229 2.166315 3.916458 2.180505 1.096546 3.429583 9.373667 9.085201 10.741117 10.490784 2.760946 11.253428 4.735012 2.476550 5.009393 0.000000 4.694625 8.246423 6.544043 4.694693 3.449105 5.130592 5.972587 7.579123 7.010858 3.907584 2.165878 2.176439 3.430007 1.096464 8.786155 7.625856 9.876976 8.862463 2.762156 9.918074 6.423861 5.003004 2.494503 4.339998 0.000000 4.744844 2.461825 2.695999 4.746681 6.167787 4.003339 4.170806 2.180685 2.800988 7.048707 6.942826 8.998039 8.404529 8.318629 1.092192 3.446762 2.176674 3.918836 10.503450 3.442861 4.837491 6.827325 6.616805 9.141682 8.999173 0.000000 2.454942 4.772898 2.704857 4.235244 5.224699 2.813889 4.742157 2.180959 4.030658 6.542482 5.254010 7.648966 7.617797 6.551770 3.446977 1.092137 3.919044 2.176376 9.030489 3.442767 5.790342 6.876543 4.483986 8.609800 6.868634 4.349666 0.000000 6.231427 4.728345 4.636392 6.939376 8.339042 5.865986 6.540562 3.434201 5.120098 9.366610 8.895285 11.142081 10.694955 10.289360 2.168616 3.922315 1.095416 3.437114 12.635907 2.180149 7.273210 9.235564 8.350891 11.501755 10.820468 2.497623 5.014443 0.000000 4.725146 6.252053 4.641246 6.599453 7.666872 5.127459 6.918892 3.434114 5.883843 8.991185 7.648816 10.082735 10.087577 8.920077 3.922103 2.168710 3.437051 1.095460 11.439464 2.180035 7.939118 9.271737 6.784948 11.083021 9.123562 5.014280 2.497280 4.346678 0.000000 6.998405 9.839348 8.529114 6.358324 4.912005 7.189059 7.405236 9.719614 8.685645 4.611277 4.111506 2.178750 3.434816 2.721433 10.839186 9.944824 12.034162 11.235984 1.103775 12.221765 7.526059 5.553769 4.811530 3.760773 2.513538 10.881910 9.241189 12.917042 11.566618 0.000000 7.592042 9.579777 8.686687 6.350150 4.912079 7.485319 7.129864 10.009755 8.543146 4.110259 4.613323 2.179668 2.727359 3.428233 11.036719 10.438869 12.332315 11.800477 1.104075 12.688216 6.989351 4.800353 5.560280 2.524982 3.751926 10.925672 9.826696 13.153015 12.253839 1.789083 0.000000 7.267155 9.678616 8.574975 6.323666 4.884276 7.305085 7.239554 9.831827 8.583330 4.337108 4.353264 2.172262 3.077681 3.091850 11.006288 10.050801 12.240232 11.392040 1.107817 12.423260 7.236230 5.156209 5.187200 3.181533 3.207664 11.049386 9.296471 13.151178 11.716418 1.780200 1.780113 0.000000 6.236722 6.248492 5.365018 7.674435 8.954341 6.302333 7.632168 3.925772 6.307661 10.179972 9.194531 11.612263 11.414998 10.552564 3.445330 3.445423 2.181576 2.181532 13.050972 1.095357 8.542759 10.261565 8.431451 12.341705 10.885946 4.347505 4.347226 2.515749 2.515445 13.225560 13.741061 13.451941 0.000000 1.0213595 0.1509110 0.1335399 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= 214 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9054 LenP2D= 29381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -859.306002120226 -859.413819837658 -0.107817717432 -859.550152659390 -0.136332821732 -858.934377870586 0.615774788804 -859.645768009773 -0.711390139187 -859.691352361048 -0.045584351275 -859.692898843459 -0.001546482411 -859.692956858531 -0.000058015072 -859.692984069793 -0.000027211262 -859.692988564016 -0.000004494223 -859.693024512724 -0.000035948708 -859.693024488129 0.000000024595 -859.693024697997 -0.000000209868 -859.693024793938 -0.000000095941 -859.693024826994 -0.000000033056 -859.693024828655 -0.000000001661 -859.693024828672 -0.000000000018 -859.693024828660 0.000000000012 -859.693024828697 -0.000000000036 -859.693024829 19 8.563766064796e+02 -4.743827349638e+03 1.656934573208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57102399e+00 1.71949989e-01 -3.88625622e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0.006314549 0.077496758 -0.009214885 -0.048121516 -0.065778466 0.007299801 0.001162539 0.003061461 -0.000247798 0.002606435 0.020157738 -0.001716839 -0.006673007 -0.003701046 -0.000364457 -0.013583191 -0.085482670 0.011035716 -0.017530995 -0.017002831 0.000956039 0.016785189 -0.006974105 0.001124150 0.053863051 0.070135889 -0.008709082 0.001028033 -0.008009079 -0.000363041 -0.008574022 0.014137179 0.001433529 0.006871980 0.003609953 0.001619616 -0.000073633 -0.005996879 -0.000194063 0.000915654 0.002935684 0.000125577 0.000287747 -0.010193947 0.006295882 0.007615645 0.007114570 -0.005875843 -0.007516484 -0.004410655 0.002814169 -0.002021504 0.008181062 -0.003354373 0.012668003 0.003490848 -0.000067769 -0.010340783 0.003902820 -0.000528626 0.004551320 -0.006067603 0.001277378 -0.001038813 -0.003222748 -0.000736222 0.001396771 -0.002986283 -0.000229023 0.003971106 -0.002844767 -0.000309009 0.001804884 0.003866612 0.000733058 0.000251603 0.002005818 -0.000847651 -0.001183105 -0.001478419 0.000713305 -0.002691496 -0.002179770 0.001467446 -0.000369686 0.003450136 -0.001673427 -0.000722726 0.003522228 0.001266183 0.001428991 -0.003777897 0.000420776 0.002041752 0.001025879 -0.003854031 -0.005124288 0.002012530 -0.000296488 0.085482670 0.017750101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.706539603890 -859.706672787953 -0.000133184063 -859.706672431463 0.000000356490 -859.706772407059 -0.000099975597 -859.706769926208 0.000002480851 -859.706772864762 -0.000002938555 -859.706772764371 0.000000100391 -859.706772891773 -0.000000127402 -859.706772893120 -0.000000001347 -859.706772893586 -0.000000000466 -859.706772893627 -0.000000000041 -859.706772893594 0.000000000033 -859.706772894 12 8.554372936771e+02 -4.715270286349e+03 1.643210771199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778276 -18.773791 -14.063816 -10.036094 -10.029598 -9.958949 -9.957162 -9.939245 -9.936420 -9.935753 -9.925733 -9.920935 -9.917814 -9.917322 -9.908927 -9.908693 -9.908613 -9.908368 -9.907412 -9.906184 -0.993121 -0.975160 -0.893190 -0.804750 -0.787822 -0.758995 -0.718806 -0.691324 -0.679418 -0.676267 -0.647854 -0.617195 -0.583508 -0.573466 -0.560216 -0.544066 -0.526720 -0.510851 -0.470572 -0.464601 -0.442237 -0.434454 -0.426807 -0.422591 -0.420006 -0.400289 -0.390898 -0.388595 -0.388518 -0.387173 -0.382602 -0.374723 -0.371112 -0.360545 -0.352487 -0.343058 -0.331057 -0.325919 -0.322483 -0.312128 -0.309179 -0.285607 -0.272487 -0.248112 -0.242774 -0.227699 -0.226467 -0.225865 -0.207907 -0.140130 -0.061330 -0.053530 -0.044123 -0.037990 0.007897 0.024400 0.073012 0.086079 0.089648 0.094923 0.098956 0.103495 0.114938 0.128594 0.130171 0.131149 0.136933 0.140110 0.146418 0.151350 0.155612 0.158475 0.162905 0.171985 0.181836 0.187702 0.192918 0.209623 0.219807 0.224311 0.228304 0.236754 0.238332 0.242340 0.256575 0.259240 0.264247 0.264664 0.278194 0.283376 0.290062 0.296146 0.303698 0.308803 0.315652 0.319074 0.325635 0.329755 0.336349 0.338686 0.348866 0.351736 0.356482 0.364915 0.366709 0.376796 0.378423 0.379927 0.382987 0.392704 0.399934 0.404846 0.408295 0.412288 0.414602 0.423936 0.429530 0.435904 0.443562 0.445075 0.458849 0.465614 0.473172 0.480262 0.491267 0.497064 0.505041 0.512625 0.522416 0.533973 0.550637 0.584605 0.599255 0.608182 0.619602 0.620878 0.627264 0.641139 0.653969 0.661831 0.679128 0.684120 0.703900 0.724130 0.756791 0.761553 0.772684 0.776866 0.806871 0.823800 0.874163 0.881237 0.890619 0.903732 0.914237 0.923001 0.930655 0.935281 0.963648 0.966898 0.968144 0.989525 1.006438 1.014649 1.035497 1.043971 1.047427 1.071410 1.077482 1.100945 1.118587 1.144422 1.179924 1.181993 1.210425 1.251108 1.263128 1.277742 1.307436 1.323055 1.398771 1.446443 1.461285 1.497649 1.673813 1.729558 22.251906 22.330572 22.441945 22.476241 22.537289 22.548672 22.555535 22.566164 22.575491 22.629230 22.633566 22.658577 22.673560 22.706393 22.728586 22.769030 22.777715 31.513978 41.526758 41.544759 29.116571 29.116823 22.044026 15.955629 15.956253 15.953137 15.956991 15.954258 15.956465 15.952189 15.954099 15.954468 15.953818 15.954403 15.954884 15.955210 15.955381 15.955151 15.956215 15.955890 2.408200 2.656432 2.190347 1.517444 1.509157 1.597079 1.561477 1.604957 1.613134 1.673950 1.629617 1.862101 1.579515 1.503252 1.474094 1.566673 1.480766 1.388768 1.193822 1.506580 1.335350 1.260741 1.454308 1.608806 1.423990 1.471847 1.479140 1.350039 1.427924 1.149444 1.775241 1.263697 1.972213 1.667900 1.205715 1.096761 1.104644 1.523785 1.448157 1.379919 1.369056 1.253523 1.792851 2.215964 1.137839 1.432940 1.498480 2.141129 1.448018 1.855524 1.672971 1.378522 1.569589 1.403866 2.162973 1.774383 1.258393 1.345990 1.264016 1.658545 1.717197 1.367463 2.205256 1.205805 1.185920 1.372653 1.424266 1.238835 1.394049 1.401478 1.474077 1.111525 1.427429 1.547796 1.558661 1.107015 1.547866 1.704703 1.491006 1.312100 1.275533 1.437768 1.548969 1.357420 1.463085 1.289618 1.291001 1.385207 1.644193 1.612667 1.299298 1.426076 2.129144 1.595408 1.664255 1.290230 1.580506 1.424888 1.566627 1.803586 1.801168 1.885484 1.685818 1.760761 1.542128 1.911584 1.858079 1.692210 2.032195 1.732402 2.094892 1.677631 1.676705 2.009521 1.778498 2.205677 2.024302 2.136864 1.656350 2.038139 1.821034 2.085261 2.021795 1.750288 2.081006 2.496034 2.505069 2.086087 1.863842 2.424394 1.878058 2.458590 2.735440 2.527292 2.397530 2.221770 2.997542 2.417290 2.314666 2.306587 2.385597 2.257535 3.018068 2.325742 2.232517 2.392061 2.245074 2.625536 2.314981 2.290173 2.875659 2.964369 2.735765 2.836704 2.788404 2.880308 2.921975 2.977214 2.880003 2.933884 2.853375 2.953477 2.853117 3.019542 2.945579 2.883874 3.028233 2.739914 2.746626 2.903881 2.652545 2.917655 3.079903 2.545515 2.617811 2.655161 2.611016 2.770168 2.780457 2.728985 2.927786 3.586043 3.159896 3.310892 5.147919 5.094762 57.411511 57.409060 57.406666 57.413297 57.407692 57.402751 57.406127 57.405017 57.404091 57.392000 57.387296 57.396723 57.396590 57.398479 57.395074 57.381489 57.380255 80.072954 105.843319 105.842724 8.554372936771D+02 PT3885.500S 2018-02-23T21:11:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -0.176691 -0.154214 -0.374412 0.179094 0.380130 0.095100 -0.474957 0.463619 0.149939 -0.363209 -0.348012 0.472843 -0.417544 -0.418122 -0.364406 -0.357498 -0.236070 -0.237486 -0.820624 -0.248672 0.277762 0.233252 0.287660 0.241596 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-2.40488 1.16939 0.77061 0.05280 0.01544 2.56606 1.76232 -0.95352 0.07711 -0.06443 -0.27150 0.66744 0.44217 2.18513 -0.10016 -0.08093 -0.04667 -0.05521 0.00604 -0.00524 0.13748 -0.06166 -0.00151 -0.01686 0.00118 0.00330 0.00455 -0.00291 0.00070 0.00047 -0.01131 -0.04777 -0.00938 -0.04600 -0.00676 -0.00258 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 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 1.13253 0.85913 0.97695 0.86605 1.33129 1.04746 0.99251 0.42745 0.20755 0.36540 1.13255 0.85911 0.98100 0.85461 1.22576 1.15450 0.98397 0.33499 0.29853 0.35961 1.15920 0.83096 0.82043 0.75288 0.96961 0.97135 1.14552 0.13671 0.10346 0.46038 1.17441 0.81375 0.75688 0.49888 0.91570 0.91624 0.74791 -0.10001 -0.13836 0.23287 1.17433 0.81388 0.75182 0.45089 0.89230 0.92725 0.79365 -0.14056 -0.24603 0.21785 1.17456 0.81382 0.79020 0.28277 0.87207 0.87286 0.73098 0.14898 0.07186 0.16075 1.17432 0.81396 0.74467 0.63317 0.89231 0.95797 0.77809 0.11006 0.11345 0.23229 1.17437 0.81413 0.76292 0.30907 0.80440 0.90813 0.86429 -0.11705 -0.06559 0.06164 1.17456 0.81396 0.79459 0.24178 0.92002 0.82699 0.73540 0.08794 0.09166 0.16778 1.17438 0.81398 0.75247 0.55502 0.92388 0.93716 0.74933 0.04857 0.15942 0.23783 1.17439 0.81394 0.75420 0.58755 0.94956 0.93254 0.72463 0.08101 0.11034 0.22407 1.17446 0.81402 0.76211 0.39819 0.90891 0.91836 0.72967 -0.12422 -0.23140 0.20209 1.17439 0.81401 0.74998 0.56548 0.92943 0.92158 0.76337 0.14780 0.08528 0.24647 1.17439 0.81401 0.75032 0.56353 0.91805 0.93470 0.76160 0.06209 0.17327 0.24808 1.17437 0.81407 0.75424 0.54508 0.90692 0.90128 0.81103 0.03759 0.19599 0.21507 1.17437 0.81407 0.75410 0.54334 0.93510 0.87329 0.81131 0.09945 0.13043 0.21613 1.17441 0.81414 0.75562 0.52848 0.91864 0.87353 0.81316 0.07782 0.07506 0.19115 1.17441 0.81414 0.75550 0.52907 0.90419 0.88787 0.81342 -0.02041 0.17350 0.19089 1.17419 0.81432 0.72357 0.73215 0.87376 0.93448 0.92657 0.15035 0.24440 0.23130 1.17442 0.81417 0.75558 0.53443 0.92926 0.86840 0.80571 0.13476 0.07125 0.15602 0.50960 0.21776 0.51797 0.25591 0.50800 0.19798 0.51554 0.24910 0.51536 0.24795 0.51222 0.21845 0.51253 0.22004 0.51558 0.25554 0.51565 0.25620 0.50938 0.25967 0.50937 0.26172 0.50522 0.25279 0.51566 0.25441 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 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 -0.206310 -0.184643 -0.350493 0.181733 0.364636 0.081156 -0.450307 0.483676 0.145314 -0.352021 -0.352244 0.447810 -0.397774 -0.400036 -0.355646 -0.351574 -0.222010 -0.222581 -0.805084 -0.244006 0.272637 0.226118 0.294016 0.235367 0.236697 0.269328 0.267431 0.228872 0.228150 0.230951 0.228913 0.241994 0.229928 0.00000 1.53852628e+00 2.30839480e-01 1.26320058e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9105 0.5867 0.0032 3.9543 -86.4630 -117.1301 -117.9695 -7.2414 -2.0906 -4.4341 20.7246 -9.9426 -10.7820 -7.2414 -2.0906 -4.4341 52.5078 17.9450 -5.6037 32.8315 35.7046 11.9646 -14.1650 -2.0895 -5.1889 19.1082 -7649.7689 -1331.4538 -224.8306 -73.2551 -118.3652 -97.3874 25.4329 -22.7885 39.9921 -1621.9892 -1622.1519 -249.4959 -60.8619 21.0925 9.6351 0 -859.7067729 3.941E-9 8.615E-6 15.4082163,-7.3920816,-8.0161347,-5.3838067,-1.5542864,-3.2966624 C01 [X(C17H13N1O2)] 1.5385263 0.2308395 0.0012632 @ 0.000002280 -0.000018588 -0.000001586 0.000002330 0.000008213 0.000006339 0.000009652 0.000003452 0.000006295 -0.000021718 0.000035441 0.000006674 0.000000737 -0.000005191 -0.000004333 0.000017147 0.000000616 -0.000005678 -0.000000021 -0.000023030 -0.000000895 -0.000031792 0.000008795 -0.000004892 0.000001400 -0.000006410 0.000001213 0.000015976 -0.000001899 0.000003276 0.000006780 -0.000008766 0.000001224 -0.000006947 -0.000004660 -0.000006128 0.000002497 0.000000159 -0.000012572 -0.000001558 0.000011008 0.000009158 0.000007421 -0.000004345 0.000001547 0.000014944 -0.000008304 0.000004794 0.000001623 0.000007672 0.000003250 -0.000009827 -0.000001982 0.000002243 -0.000023280 -0.000001777 -0.000001581 0.000006709 0.000000014 -0.000003456 0.000002575 0.000007524 0.000006889 -0.000004901 0.000004166 0.000000503 -0.000004823 0.000000973 -0.000003530 -0.000001568 0.000002469 0.000000982 0.000001176 -0.000006218 -0.000004744 -0.000000788 0.000005105 0.000003272 -0.000000960 -0.000000335 -0.000000771 0.000000010 0.000004640 0.000002254 -0.000000053 -0.000002984 -0.000001236 0.000004772 0.000001856 -0.000012724 0.000005186 0.000007084 0.000006669 0.000003311 -0.000013562 -0.000003180 0.000001711 -0.000001139 0.000000725 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256666 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20640.inp" -scrdir="/scratch/" chk=000256666-Freq.chk nprocshared=4 mem=3GB #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 000256666 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000063 0.000022 0.168101 0.030083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.723151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.9154802080 226 532 226 69 69 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 33 33 33 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710377 0.000000 2.379837 2.403547 0.000000 2.508352 3.559952 2.375903 0.000000 3.143342 4.952791 3.784823 1.466735 0.000000 1.256461 3.548602 1.424475 1.531107 2.653391 0.000000 3.552004 2.460692 2.343547 1.374701 2.561859 2.334317 0.000000 2.985387 3.011235 1.439252 3.778341 5.131354 2.545971 3.741666 0.000000 3.549284 1.255564 1.444370 2.348727 3.784136 2.338974 1.481281 2.560849 0.000000 4.560100 5.490392 4.867739 2.507070 1.427658 3.941085 3.045439 6.283487 4.492387 0.000000 2.989081 6.080634 4.465710 2.531380 1.426454 3.092312 3.835918 5.621490 4.846655 2.445154 0.000000 5.447976 7.753167 6.627288 4.342301 2.875754 5.373626 5.300008 7.914561 6.632816 2.461790 2.466886 0.000000 5.518233 6.893744 6.175900 3.800288 2.465195 5.117425 4.448724 7.563237 5.888430 1.403962 2.819928 1.422852 0.000000 4.318811 7.372125 5.867377 3.816271 2.461960 4.500468 5.021114 7.027644 6.163210 2.811145 1.408230 1.418709 2.433451 0.000000 4.265083 2.998470 2.470418 4.779163 6.187880 3.739835 4.446276 1.417510 3.067630 7.225535 6.794955 9.011365 8.552967 8.196536 0.000000 2.983847 4.290119 2.475480 4.499986 5.677565 3.068717 4.757527 1.417431 3.760205 6.951825 5.879408 8.279558 8.126982 7.237549 2.457241 0.000000 5.233259 4.266197 3.759157 6.107626 7.487743 4.935166 5.839818 2.444635 4.448026 8.584184 7.975972 10.274845 9.891769 9.373946 1.410964 2.826917 0.000000 4.256293 5.253259 3.762383 5.892064 7.072570 4.449079 6.079630 2.444448 4.950166 8.355512 7.213269 9.640567 9.526498 8.549531 2.826659 1.410984 2.441761 0.000000 6.839626 9.247781 8.135183 5.858175 4.391671 6.859015 6.789132 9.404341 8.142017 3.851449 3.857862 1.516096 2.557644 2.557578 10.513270 9.711715 11.763196 11.053977 0.000000 5.237469 5.251543 4.269661 6.583831 7.877533 5.229309 6.542398 2.830416 5.235888 9.090270 8.165135 10.564051 10.334720 9.537674 2.453241 2.453412 1.413612 1.413626 12.015877 0.000000 4.598241 2.806599 3.371969 2.225815 2.989861 3.406489 1.089123 4.717765 2.240724 2.947375 4.393779 5.384878 4.300138 5.391048 5.270117 5.785636 6.666080 7.079865 6.798680 7.464972 0.000000 5.106180 5.017470 4.897174 2.727107 2.190647 4.257264 2.729353 6.336199 4.205393 1.095534 3.444270 3.445057 2.159546 3.906552 7.136275 7.162404 8.530531 8.552390 4.716393 9.166284 2.258850 0.000000 2.207982 6.096775 4.143886 2.752150 2.178638 2.720211 4.126571 5.095336 4.841401 3.436632 1.092947 3.454585 3.912867 2.175156 6.323960 5.162985 7.391121 6.427602 4.731708 7.443054 4.889075 4.351217 0.000000 6.564412 7.473197 7.033134 4.672365 3.453827 6.075853 5.100469 8.449690 6.577229 2.166316 3.916458 2.180506 1.096546 3.429583 9.373667 9.085200 10.741117 10.490784 2.760947 11.253428 4.735012 2.476550 5.009393 0.000000 4.694625 8.246423 6.544044 4.694693 3.449105 5.130592 5.972587 7.579122 7.010858 3.907583 2.165877 2.176438 3.430007 1.096464 8.786155 7.625856 9.876976 8.862463 2.762155 9.918074 6.423861 5.003004 2.494503 4.339998 0.000000 4.744844 2.461826 2.695999 4.746682 6.167786 4.003339 4.170806 2.180684 2.800988 7.048706 6.942827 8.998038 8.404529 8.318629 1.092192 3.446762 2.176673 3.918835 10.503450 3.442861 4.837491 6.827325 6.616805 9.141682 8.999173 0.000000 2.454941 4.772897 2.704856 4.235244 5.224698 2.813889 4.742157 2.180959 4.030658 6.542481 5.254010 7.648965 7.617796 6.551770 3.446977 1.092137 3.919044 2.176376 9.030489 3.442768 5.790341 6.876542 4.483985 8.609799 6.868634 4.349666 0.000000 6.231427 4.728345 4.636392 6.939376 8.339042 5.865986 6.540562 3.434202 5.120099 9.366609 8.895285 11.142080 10.694955 10.289360 2.168616 3.922315 1.095416 3.437114 12.635908 2.180149 7.273209 9.235564 8.350891 11.501754 10.820468 2.497623 5.014443 0.000000 4.725146 6.252052 4.641245 6.599453 7.666872 5.127458 6.918892 3.434114 5.883843 8.991184 7.648817 10.082734 10.087577 8.920077 3.922102 2.168710 3.437050 1.095460 11.439464 2.180035 7.939117 9.271736 6.784948 11.083020 9.123562 5.014279 2.497280 4.346677 0.000000 6.998405 9.839348 8.529114 6.358324 4.912005 7.189059 7.405236 9.719614 8.685645 4.611277 4.111505 2.178750 3.434816 2.721434 10.839186 9.944824 12.034161 11.235984 1.103775 12.221765 7.526059 5.553769 4.811530 3.760773 2.513538 10.881910 9.241189 12.917042 11.566618 0.000000 7.592043 9.579777 8.686688 6.350150 4.912080 7.485319 7.129864 10.009754 8.543146 4.110260 4.613323 2.179669 2.727360 3.428234 11.036720 10.438870 12.332315 11.800477 1.104075 12.688217 6.989351 4.800354 5.560280 2.524983 3.751926 10.925672 9.826696 13.153016 12.253840 1.789082 0.000000 7.267156 9.678616 8.574975 6.323666 4.884277 7.305086 7.239554 9.831827 8.583330 4.337108 4.353264 2.172262 3.077682 3.091851 11.006289 10.050801 12.240232 11.392040 1.107816 12.423260 7.236230 5.156209 5.187201 3.181533 3.207664 11.049386 9.296471 13.151179 11.716418 1.780199 1.780113 0.000000 6.236721 6.248492 5.365017 7.674435 8.954340 6.302333 7.632168 3.925772 6.307661 10.179971 9.194531 11.612262 11.414998 10.552563 3.445330 3.445423 2.181577 2.181532 13.050972 1.095356 8.542758 10.261565 8.431451 12.341704 10.885946 4.347505 4.347226 2.515749 2.515445 13.225560 13.741062 13.451941 0.000000 C17H13NO2 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,10,11,7,12,5,8,4,9,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s3;s2s3s7;s5;s5;;s10s12;s11s12;s8;s8;s15;s16;s12;s17s18;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0213596 0.1509110 0.1335399 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= 10731 NPrTT= 55737 LenC2= 9054 LenP2D= 29381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -859.325685611782 -859.416229570619 -0.090543958837 -859.559583459820 -0.143353889201 -858.869815767443 0.689767692377 -859.659135020935 -0.789319253492 -859.704804515700 -0.045669494765 -859.706464097810 -0.001659582110 -859.706559662378 -0.000095564568 -859.706629680822 -0.000070018444 -859.706634919310 -0.000005238488 -859.706738792483 -0.000103873173 -859.706738778089 0.000000014394 -859.706738966712 -0.000000188623 -859.706739039690 -0.000000072978 -859.706739067879 -0.000000028189 -859.706739069664 -0.000000001785 -859.706739069825 -0.000000000161 -859.706739069870 -0.000000000045 -859.706739069862 0.000000000008 -859.706739070 19 8.554375165575e+02 -4.715270873091e+03 1.643211137256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858127. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.09D+03 2.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.73D+02 3.64D+00. 99 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.15D+00 1.04D-01. 99 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 6.96D-04 2.26D-03. 80 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.29D-07 2.97D-05. 13 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.11D-11 2.21D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.64D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.319 22.191 200.927 3.736 5.428 91.062 640.828 130.004 540.433 5.477 7.294 151.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.200S 2018-02-23T21:20:53.000+01:00 -18.77828 -18.77378 -14.06381 -10.03609 -10.02960 -9.95895 -9.95716 -9.93923 -9.93641 -9.93575 -9.92572 -9.92092 -9.91780 -9.91731 -9.90893 -9.90870 -9.90862 -9.90837 -9.90741 -9.90618 -0.99312 -0.97516 -0.89319 -0.80475 -0.78782 -0.75899 -0.71880 -0.69132 -0.67942 -0.67627 -0.64785 -0.61719 -0.58351 -0.57346 -0.56021 -0.54406 -0.52672 -0.51085 -0.47057 -0.46460 -0.44224 -0.43445 -0.42680 -0.42259 -0.42000 -0.40029 -0.39090 -0.38859 -0.38851 -0.38717 -0.38260 -0.37472 -0.37111 -0.36054 -0.35248 -0.34305 -0.33106 -0.32591 -0.32248 -0.31212 -0.30918 -0.28560 -0.27249 -0.24811 -0.24277 -0.22770 -0.22647 -0.22586 -0.20791 -0.14013 -0.06133 -0.05352 -0.04412 -0.03799 0.00790 0.02440 0.07303 0.08610 0.08965 0.09493 0.09897 0.10351 0.11495 0.12860 0.13018 0.13115 0.13695 0.14012 0.14642 0.15136 0.15562 0.15848 0.16291 0.17199 0.18184 0.18771 0.19293 0.20964 0.21982 0.22431 0.22835 0.23677 0.23834 0.24235 0.25660 0.25929 0.26430 0.26469 0.27822 0.28339 0.29010 0.29618 0.30371 0.30881 0.31569 0.31915 0.32567 0.32977 0.33637 0.33870 0.34889 0.35174 0.35649 0.36492 0.36673 0.37682 0.37843 0.37994 0.38298 0.39270 0.39993 0.40487 0.40824 0.41234 0.41461 0.42394 0.42954 0.43591 0.44357 0.44508 0.45886 0.46560 0.47317 0.48027 0.49128 0.49707 0.50504 0.51264 0.52241 0.53399 0.55064 0.58460 0.59925 0.60818 0.61958 0.62089 0.62727 0.64112 0.65393 0.66177 0.67913 0.68411 0.70389 0.72413 0.75680 0.76156 0.77269 0.77688 0.80685 0.82380 0.87418 0.88124 0.89063 0.90374 0.91426 0.92301 0.93069 0.93528 0.96371 0.96690 0.96817 0.98953 1.00646 1.01465 1.03554 1.04397 1.04741 1.07143 1.07749 1.10099 1.11861 1.14447 1.17994 1.18199 1.21046 1.25112 1.26312 1.27778 1.30746 1.32307 1.39877 1.44645 1.46129 1.49766 1.67382 1.72955 22.25191 22.33057 22.44195 22.47625 22.53729 22.54868 22.55553 22.56617 22.57550 22.62923 22.63357 22.65858 22.67356 22.70640 22.72859 22.76903 22.77773 31.51398 41.52676 41.54476 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 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 -0.206317 -0.184690 -0.350576 0.181709 0.364717 0.081248 -0.450307 0.483619 0.145411 -0.351942 -0.352265 0.447879 -0.397862 -0.399985 -0.355668 -0.351561 -0.221975 -0.222556 -0.805102 -0.244027 0.272649 0.226051 0.293982 0.235381 0.236653 0.269326 0.267426 0.228864 0.228135 0.230942 0.228914 0.241979 0.229945 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 O O N C C C C C C C C C C C C C C C C C -0.206317 -0.184690 -0.350576 0.181709 0.364717 0.081248 -0.177658 0.483619 0.145411 -0.125891 -0.058283 0.447879 -0.162482 -0.163331 -0.086341 -0.084135 0.006889 0.005579 -0.103266 -0.014083 0.00000 -1.53981827e+00 -2.20253644e-01 1.52794827e-02 3.61318704e+02 2.21905681e+01 2.00926670e+02 3.73645240e+00 5.42834226e+00 9.10620608e+01 -5.6686 -0.0009 -0.0007 -0.0006 3.3726 5.1902 16.9550 33.8029 36.6205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5454 33.7963 36.4883 50.9787 69.9204 84.7444 133.1038 156.5410 173.0759 222.2383 270.8705 274.5587 289.4227 313.5419 357.4569 379.0051 398.7291 404.3687 434.3811 467.4556 503.4148 534.7671 577.6011 601.0193 613.0442 633.6136 666.5335 683.1232 693.1768 696.9267 724.5308 755.7147 762.5074 776.0170 813.0229 835.0660 836.2027 844.3520 863.8894 911.4493 956.0647 969.2174 969.3081 987.9651 989.6805 991.3527 999.5154 1010.0245 1015.3149 1032.2018 1046.3312 1079.4969 1103.5567 1130.5621 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1.0963 1.0971 1.0950 1.0946 1.0968 1.0979 0.0006 0.0029 0.0008 0.0078 0.0145 0.0220 0.0619 0.0765 0.1109 0.1741 0.2285 0.1976 0.2502 0.5206 0.3514 0.3266 0.2678 0.2735 0.4585 1.0882 0.4735 0.5230 1.1614 1.9333 1.4023 1.6703 1.2800 0.9546 0.5727 1.8403 1.0752 0.8358 1.2965 1.2107 2.3741 0.6207 0.5166 0.6763 0.6138 0.7020 4.1134 0.7701 0.7506 0.8145 3.3653 0.7766 0.7985 2.3142 1.8803 1.3583 1.0266 1.6797 1.4979 1.0410 0.8531 2.6035 1.0575 0.9880 1.7302 2.0089 3.6231 1.4532 1.3686 6.9784 5.3910 10.1705 1.4038 4.1573 2.8662 1.4084 1.3512 3.1183 3.5180 7.7504 9.6849 12.0300 9.3523 15.0521 10.5963 18.7434 5.4230 6.0258 6.1872 6.2549 6.2986 6.2703 6.3515 6.4086 6.4624 6.5084 6.5451 6.5752 6.6912 0.0069 1.0421 0.7214 0.9110 0.6798 1.1034 0.9654 5.1824 0.9081 2.0564 1.2154 0.1036 0.4523 7.5962 0.7412 0.3344 0.0913 0.8412 5.6213 15.0223 20.2806 5.3012 7.0916 31.2836 0.5028 0.4669 8.4240 5.7304 39.7279 4.3980 1.6842 31.6670 21.1045 11.2663 3.3568 71.8402 0.0613 31.0271 1.1952 4.8808 18.8971 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