Gaussian 09 GINC-KIMIK2027 CBGUSER 000210768 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:9,10,15,7,13,14,5,6,11,12,3,4,8,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23604.inp" -scrdir="/scratch/" chk=000210768.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210768 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 4 8 9 10 5 16 17 6 18 19 7 20 21 7 22 23 24 25 11 12 26 27 28 29 30 31 13 32 14 33 15 34 15 35 36 1.5107 1.502 1.4999 1.5372 1.5451 1.5443 1.5384 1.1111 1.1118 1.5395 1.1107 1.1115 1.5336 1.1045 1.1084 1.5335 1.1085 1.1044 1.1053 1.1061 1.407 1.4003 1.0977 1.0956 1.0936 1.0949 1.0946 1.095 1.3951 1.0927 1.4 1.0881 1.3997 1.0882 1.396 1.0881 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 1 8 8 9 1 1 1 5 5 16 1 1 1 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 2 2 11 2 2 2 26 26 27 2 2 2 29 29 30 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 4 8 9 10 9 10 10 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 36 36 112.533 113.737 110.0076 107.5678 109.3922 112.247 106.2892 112.2452 108.9015 109.5227 112.5201 108.6114 109.794 109.3354 106.9809 109.5218 108.756 112.5508 109.0207 109.8425 107.0614 111.0085 109.659 109.2736 110.6232 109.6479 106.5181 111.2251 109.2047 109.6221 109.5231 110.5774 106.5687 109.7842 110.2361 110.1663 110.2125 110.186 106.2026 118.9329 122.1545 118.862 110.9285 110.7093 112.2949 107.3745 107.7205 107.607 111.2687 111.8444 111.4968 107.4152 106.8651 107.7019 120.6317 119.3059 120.0585 120.4487 120.8289 118.722 120.1487 119.9055 119.9457 120.3481 119.6431 120.0088 119.5591 120.148 120.2928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 12 12 2 2 11 11 8 8 32 32 8 8 33 33 11 11 34 34 12 12 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 8 9 10 5 16 17 5 16 17 6 18 19 6 18 19 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 36 62.0602 177.1062 -61.8941 -171.9883 -56.9424 64.0573 -170.3597 67.2308 -51.0138 61.6977 -60.7117 -178.9563 171.3223 52.2721 -66.1857 -61.403 179.5468 61.089 43.5552 -139.0608 -73.5327 103.8514 167.5106 -15.1053 -47.1927 -166.2952 73.4053 68.6709 -50.4316 -170.7312 -170.2019 70.6956 -49.604 -54.6983 65.4376 -173.9014 -176.0064 -55.8704 64.7906 66.5833 -173.2808 -52.6197 -58.439 179.0237 62.6156 65.582 -56.9553 -173.3634 -177.3382 60.1246 -56.2835 58.0357 -62.9562 -179.365 176.9223 55.9304 -60.4785 -66.056 172.9521 56.5433 54.6563 176.2529 -66.862 176.6332 -61.7701 55.1149 -66.1777 55.4189 172.304 -54.4938 -176.1046 67.0127 66.3111 -55.2996 -172.1824 -176.5406 61.8487 -55.0341 177.9657 -2.7631 0.4945 179.7656 -177.8104 1.937 -0.4245 179.3229 -0.2764 179.7879 -179.5421 0.5222 0.1383 -179.9332 -179.6143 0.3142 -0.0177 -179.9405 179.9179 -0.0049 0.0868 -179.9906 -179.8415 0.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8292 LenP2D= 27838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.09D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00236 0.00315 0.00485 0.00531 0.00756 0.00988 0.01279 0.01565 0.02052 0.02086 0.02094 0.02105 0.02112 0.02119 0.02120 0.02136 0.02150 0.02873 0.03889 0.04285 0.04422 0.04850 0.04976 0.05082 0.05251 0.05405 0.05469 0.05538 0.05633 0.05831 0.05910 0.05980 0.06617 0.07350 0.07879 0.07948 0.08037 0.08456 0.08790 0.09007 0.09185 0.11961 0.12395 0.14664 0.15099 0.15358 0.15808 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16079 0.16084 0.16596 0.17332 0.20633 0.21334 0.22001 0.22026 0.23590 0.24959 0.27293 0.27438 0.28049 0.28257 0.28584 0.28730 0.29496 0.30728 0.31950 0.32054 0.32426 0.32491 0.32759 0.32773 0.32886 0.33041 0.33111 0.33195 0.33244 0.33933 0.34113 0.34192 0.34269 0.34313 0.34410 0.34510 0.35026 0.35056 0.35123 0.35167 0.38336 0.41584 0.41877 0.45067 0.45839 0.46029 0.48007 RFO step: Lambda=-3.50085243D-07. 1 2 3 0.00200483 0.00000178 0.00000000 0.00000122 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.85677 2.81054 2.80382 2.93205 2.94547 2.94693 2.91580 2.11821 2.08608 2.92159 2.08286 2.12103 2.92054 2.09283 2.09259 2.92013 2.09265 2.09334 2.09126 2.09798 2.68432 2.67835 2.08661 2.08585 2.08789 2.08830 2.08673 2.08776 2.66596 2.07035 2.67419 2.06867 2.67493 2.07180 2.66859 2.07174 2.07113 1.98704 2.03486 1.92844 1.88322 1.91541 1.95641 1.85343 1.95989 1.89257 1.93329 1.94493 1.89716 1.89244 1.91999 1.87521 1.92919 1.91105 1.95302 1.90250 1.89120 1.87550 1.93075 1.90932 1.89865 1.93042 1.91462 1.87908 1.94008 1.89399 1.90630 1.91136 1.93105 1.87969 1.91944 1.93308 1.90608 1.93031 1.90732 1.86664 2.08009 2.13787 2.06313 1.92608 1.90851 1.95873 1.88578 1.90328 1.87951 1.91450 1.95437 1.94584 1.88830 1.87061 1.88738 2.11267 2.05880 2.11142 2.11046 2.09812 2.07459 2.09876 2.09091 2.09352 2.10012 2.08867 2.09439 2.08123 2.10154 2.10041 1.11467 3.12698 -1.05216 -2.89109 -0.87877 1.22527 -2.88801 1.28672 -0.77658 1.06616 -1.04230 -3.10560 2.92349 0.82737 -1.25016 -1.05504 3.13202 1.05449 0.72044 -2.49202 -1.33228 1.73845 2.88516 -0.32729 -0.82361 -2.89565 1.30307 1.20757 -0.86447 -2.94893 -2.96591 1.24524 -0.83922 -0.91252 1.18420 -2.98173 -3.03598 -0.93926 1.17800 1.20472 -2.98175 -0.86449 -1.00431 -3.13507 1.09986 1.13498 -0.99578 -3.04404 -3.10217 1.05026 -0.99800 0.99219 -1.11072 3.12781 3.09344 0.99053 -1.05413 -1.15374 3.02654 0.98188 0.92942 3.06838 -1.16350 3.04775 -1.09647 0.95483 -1.16520 0.97375 3.02506 -0.92642 -3.06702 1.16574 1.16620 -0.97440 -3.02482 -3.04765 1.09494 -0.95548 3.07586 -0.09164 0.00209 3.11778 -3.07325 0.07348 -0.00187 -3.13832 -0.00257 3.13836 -3.11748 0.02346 0.00213 -3.13722 3.13865 -0.00070 0.00275 3.14118 -3.13818 0.00024 -0.00253 -3.14096 3.13681 -0.00162 -0.00005 0.00010 -0.00002 -0.00001 -0.00002 -0.00006 -0.00010 -0.00003 0.00000 -0.00006 0.00004 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00004 0.00003 0.00005 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00006 0.00002 0.00001 0.00010 -0.00013 0.00004 -0.00002 -0.00005 0.00007 0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00005 0.00002 -0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 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0.00043 -0.00019 0.00019 -0.00003 -0.00004 -0.00002 -0.00013 -0.00028 -0.00013 0.00006 -0.00019 0.00007 -0.00004 -0.00010 0.00000 0.00009 -0.00003 0.00008 -0.00003 0.00004 0.00006 -0.00009 0.00005 0.00010 0.00004 0.00009 0.00007 0.00007 0.00001 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00003 0.00010 0.00003 0.00002 0.00053 0.00001 0.00029 -0.00008 0.00003 0.00046 -0.00011 -0.00021 -0.00011 -0.00031 0.00000 0.00031 -0.00008 0.00001 0.00008 -0.00031 0.00004 -0.00001 0.00004 0.00025 0.00002 0.00002 -0.00023 0.00005 0.00013 0.00009 -0.00008 0.00013 0.00015 -0.00031 -0.00001 0.00016 -0.00012 -0.00015 -0.00005 0.00016 0.00010 0.00010 -0.00014 0.00000 -0.00008 0.00009 -0.00011 0.00010 0.00012 0.00000 -0.00018 0.00006 -0.00008 -0.00014 -0.00002 0.00024 0.00005 -0.00002 -0.00003 0.00020 -0.00019 -0.00005 0.00010 -0.00004 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00140 0.00125 0.00143 0.00240 0.00224 0.00242 0.00091 0.00123 0.00094 0.00013 0.00044 0.00015 -0.00105 -0.00092 -0.00096 0.00003 0.00016 0.00012 -0.00177 -0.00165 -0.00171 -0.00159 -0.00139 -0.00127 -0.00111 -0.00111 -0.00133 -0.00125 -0.00126 -0.00147 -0.00163 -0.00163 -0.00184 0.00204 0.00219 0.00205 0.00197 0.00212 0.00198 0.00229 0.00244 0.00230 -0.00018 -0.00021 -0.00002 -0.00043 -0.00046 -0.00027 -0.00038 -0.00041 -0.00022 -0.00003 -0.00018 0.00005 -0.00015 -0.00030 -0.00007 0.00003 -0.00013 0.00011 0.00038 0.00037 0.00026 0.00020 0.00019 0.00008 0.00025 0.00023 0.00012 -0.00030 -0.00019 -0.00014 -0.00004 0.00007 0.00012 -0.00010 0.00001 0.00006 0.00001 -0.00031 -0.00009 -0.00041 0.00004 0.00006 0.00015 0.00017 -0.00007 -0.00032 0.00025 0.00001 -0.00004 -0.00023 -0.00006 -0.00025 0.00019 -0.00009 0.00043 0.00015 -0.00013 0.00015 0.00006 0.00034 2.85659 2.81073 2.80379 2.93201 2.94545 2.94680 2.91552 2.11808 2.08614 2.92141 2.08293 2.12099 2.92044 2.09283 2.09268 2.92010 2.09273 2.09331 2.09130 2.09803 2.68423 2.67840 2.08671 2.08589 2.08798 2.08836 2.08680 2.08776 2.66598 2.07037 2.67413 2.06871 2.67494 2.07184 2.66869 2.07177 2.07115 1.98756 2.03487 1.92873 1.88313 1.91543 1.95687 1.85332 1.95968 1.89246 1.93299 1.94492 1.89747 1.89236 1.92000 1.87528 1.92888 1.91109 1.95301 1.90253 1.89145 1.87551 1.93078 1.90909 1.89870 1.93056 1.91471 1.87900 1.94020 1.89414 1.90599 1.91135 1.93121 1.87957 1.91928 1.93302 1.90624 1.93040 1.90742 1.86650 2.08009 2.13778 2.06322 1.92597 1.90861 1.95885 1.88579 1.90311 1.87957 1.91442 1.95423 1.94582 1.88854 1.87066 1.88736 2.11264 2.05901 2.11123 2.11041 2.09822 2.07454 2.09874 2.09086 2.09359 2.10010 2.08866 2.09442 2.08125 2.10151 2.10042 1.11607 3.12823 -1.05073 -2.88869 -0.87653 1.22769 -2.88709 1.28795 -0.77564 1.06628 -1.04186 -3.10545 2.92244 0.82644 -1.25112 -1.05501 3.13217 1.05461 0.71866 -2.49367 -1.33399 1.73686 2.88378 -0.32856 -0.82472 -2.89676 1.30174 1.20632 -0.86572 -2.95041 -2.96753 1.24361 -0.84107 -0.91048 1.18639 -2.97968 -3.03401 -0.93714 1.17998 1.20701 -2.97931 -0.86219 -1.00450 -3.13528 1.09984 1.13454 -0.99624 -3.04431 -3.10255 1.04985 -0.99822 0.99217 -1.11090 3.12786 3.09329 0.99022 -1.05420 -1.15371 3.02641 0.98199 0.92981 3.06875 -1.16324 3.04796 -1.09629 0.95491 -1.16496 0.97398 3.02518 -0.92672 -3.06721 1.16560 1.16616 -0.97433 -3.02470 -3.04775 1.09495 -0.95542 3.07587 -0.09194 0.00200 3.11737 -3.07321 0.07354 -0.00171 -3.13815 -0.00265 3.13805 -3.11723 0.02346 0.00209 -3.13745 3.13859 -0.00095 0.00294 3.14109 -3.13776 0.00039 -0.00266 -3.14081 3.13687 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000027 0.007328 0.002005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.760097e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 4 8 9 10 5 16 17 6 18 19 7 20 21 7 22 23 24 25 11 12 26 27 28 29 30 31 13 32 14 33 15 34 15 35 36 1.5117 1.4873 1.4837 1.5516 1.5587 1.5594 1.543 1.1209 1.1039 1.546 1.1022 1.1224 1.5455 1.1075 1.1074 1.5453 1.1074 1.1077 1.1066 1.1102 1.4205 1.4173 1.1042 1.1038 1.1049 1.1051 1.1042 1.1048 1.4108 1.0956 1.4151 1.0947 1.4155 1.0964 1.4122 1.0963 1.096 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 1 8 8 9 1 1 1 5 5 16 1 1 1 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 2 2 11 2 2 2 26 26 27 2 2 2 29 29 30 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 4 8 9 10 9 10 10 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 36 36 113.8487 116.5888 110.4915 107.9005 109.7446 112.0941 106.1935 112.2935 108.4363 110.7695 111.436 108.699 108.429 110.0073 107.4414 110.5343 109.4949 111.8998 109.0051 108.358 107.4581 110.6241 109.3958 108.7846 110.6052 109.6994 107.6632 111.1581 108.5177 109.2229 109.5131 110.6409 107.6985 109.9757 110.7571 109.2104 110.5983 109.2817 106.9506 119.1805 122.4907 118.2085 110.356 109.3496 112.227 108.0475 109.05 107.688 109.6928 111.9769 111.4885 108.1917 107.1783 108.1391 121.047 117.9608 120.9752 120.9206 120.2136 118.8652 120.2501 119.8001 119.9498 120.3279 119.6722 119.9998 119.2457 120.4094 120.3447 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 12 12 2 2 11 11 8 8 32 32 8 8 33 33 11 11 34 34 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 10 8 9 10 5 16 17 5 16 17 6 18 19 6 18 19 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 63.8657 179.1626 -60.2843 -165.6471 -50.3501 70.203 -165.4705 73.7236 -44.4949 61.0864 -59.7195 -177.938 167.5039 47.4047 -71.6286 -60.4495 179.4513 60.418 41.278 -142.7822 -76.334 99.6059 165.3078 -18.7524 -47.1893 -165.9084 74.6606 69.1887 -49.5304 -168.9614 -169.9339 71.347 -48.084 -52.2837 67.8494 -170.8403 -173.9489 -53.8158 67.4944 69.0251 -170.8418 -49.5316 -57.5429 -179.6264 63.0171 65.0296 -57.0539 -174.4104 -177.7411 60.1754 -57.1811 56.8484 -63.6395 179.2102 177.241 56.753 -60.3973 -66.1042 173.4078 56.2575 53.252 175.8053 -66.6635 174.6234 -62.8232 54.7079 -66.7613 55.792 173.3232 -53.0802 -175.7273 66.792 66.8182 -55.8289 -173.3096 -174.6174 62.7356 -54.7452 176.2339 -5.2504 0.1198 178.6356 -176.0844 4.2101 -0.107 -179.8125 -0.1475 179.815 -178.6184 1.3441 0.1222 -179.7494 179.8316 -0.04 0.1577 179.9764 -179.8047 0.014 -0.1452 -179.964 179.726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|36 H 1S|2S 1.15950 0.83073 0.82999 0.83175 0.89930 0.93354 1.14638 0.08102 0.10353 0.33260 1.17441 0.81384 0.73362 0.50572 0.82444 0.84728 0.87484 -0.02962 -0.03826 0.00781 1.17432 0.81417 0.72888 0.64991 0.93512 0.83130 0.86449 0.16569 0.06471 0.14500 1.17433 0.81416 0.72986 0.64064 0.80871 0.89312 0.92819 0.04741 0.14099 0.18780 1.17428 0.81420 0.72336 0.62439 0.86358 0.88631 0.91506 0.06678 0.14670 0.19526 1.17428 0.81421 0.72350 0.62278 0.89716 0.87096 0.89586 0.13629 0.09267 0.17340 1.17428 0.81427 0.72456 0.60537 0.88145 0.88261 0.90007 0.13346 0.12201 0.16613 1.17439 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2.994828 3.843563 4.249879 4.910531 5.231487 0.000000 2.511349 1.558673 3.867950 2.954904 4.987423 4.294440 5.272677 2.487115 0.000000 2.547679 1.559450 3.045919 3.190668 4.535983 4.636746 5.008757 2.583607 2.529574 0.000000 2.874649 2.564043 3.339549 4.230747 4.160369 4.934993 5.233546 1.420482 3.174523 3.888869 0.000000 3.735309 2.603598 3.984252 5.068609 5.333006 6.217843 6.415281 1.417323 3.437465 2.946250 2.435129 0.000000 4.248079 3.872993 4.483035 5.625703 5.173735 6.230422 6.395128 2.464771 4.411673 5.040294 1.410768 2.818305 0.000000 4.875436 3.901894 4.985028 6.284170 6.159911 7.293182 7.397656 2.464265 4.607238 4.356145 2.816171 1.415119 2.439470 0.000000 5.089689 4.405891 5.200980 6.525248 6.099444 7.306594 7.396841 2.856476 5.012716 5.236706 2.450708 2.452526 1.415510 1.412155 0.000000 2.164935 2.912484 1.120907 2.719652 2.175022 3.324270 2.808249 3.612891 4.302313 2.847002 4.255541 4.363170 5.379962 5.468286 5.912151 0.000000 2.117384 2.637591 1.103906 3.391461 2.182869 3.926371 3.498991 2.517972 4.103372 3.198471 2.806403 3.296255 3.726867 4.110726 4.299133 1.793543 0.000000 2.123152 2.719825 3.397452 1.102202 3.929152 2.171393 3.496847 4.063809 2.492460 3.462418 4.428727 5.296340 5.825885 6.513953 6.744297 3.726377 4.222028 0.000000 2.168750 2.945469 2.732015 1.122399 3.350280 2.177863 2.829520 4.366648 3.472413 3.006572 5.011043 5.403097 6.396613 6.711943 7.143647 2.528540 3.727992 1.793576 0.000000 3.446015 4.668667 2.177671 3.926843 1.107479 3.499791 2.195387 4.910678 5.938375 5.149627 4.844627 5.809511 5.684109 6.529236 6.481164 2.478819 2.515231 4.970058 4.155269 0.000000 2.756825 4.067082 2.169654 3.353164 1.107353 2.826194 2.183693 4.198137 5.046878 5.052670 3.740725 5.362098 4.624897 6.016090 5.709364 3.086936 2.486387 4.168923 4.044431 1.788003 0.000000 2.754115 4.093988 3.345785 2.168878 2.823915 1.107383 2.181127 4.901027 4.325280 5.149823 4.629527 6.288737 5.840163 7.231124 7.048179 4.024095 4.173070 2.466038 3.086734 3.847877 2.668337 0.000000 3.441189 4.704335 3.914949 2.178323 3.500358 1.107748 2.195857 5.875672 4.919044 5.301639 5.965623 7.164474 7.282638 8.297860 8.357111 4.125310 4.964904 2.500938 2.473445 4.354760 3.850970 1.788646 0.000000 3.940758 5.446265 3.506162 3.513403 2.196692 2.194486 1.106645 6.144007 6.214272 6.104857 5.961980 7.354611 7.026142 8.245202 8.108234 3.828242 4.349949 4.339768 3.845349 2.565636 2.507033 2.501729 2.563183 0.000000 3.394029 4.736651 2.829927 2.843695 2.179491 2.180230 1.110202 5.677897 5.657099 4.968857 5.916106 6.736296 7.108622 7.808467 7.979821 2.639511 3.833600 3.840446 2.666745 2.492063 3.094195 3.093021 2.493905 1.781460 0.000000 2.667162 2.201373 4.089909 3.060773 4.941000 4.101492 5.192797 2.799757 1.104186 3.494294 2.963281 3.945084 4.163851 4.914452 5.011268 4.743727 4.334457 2.481339 3.858543 5.964288 4.780916 3.856123 4.744640 6.005322 5.767684 0.000000 3.451562 2.188121 4.675196 4.034564 5.899746 5.391272 6.313889 2.616550 1.103783 2.851724 3.401995 3.160896 4.400691 4.218741 4.748783 5.069001 4.712034 3.571988 4.461139 6.790934 5.924493 5.391756 6.019721 7.266690 6.675983 1.786823 0.000000 2.913321 2.225548 4.285218 2.815184 5.346126 4.215486 5.337677 3.473114 1.104864 2.704252 4.225158 4.350297 5.501703 5.601351 6.094200 4.523914 4.735114 2.127770 3.107258 6.314188 5.547982 4.404678 4.611904 6.288805 5.583971 1.798982 1.783292 0.000000 2.741107 2.194201 3.303984 2.832997 4.634029 4.294990 4.766597 3.530822 2.836736 1.105078 4.717271 4.041990 5.969492 5.453876 6.284496 2.901860 3.771905 3.068288 2.330400 5.280129 5.281094 4.971255 4.761445 5.865961 4.568706 3.779707 3.348400 2.577200 0.000000 2.896071 2.222638 2.824481 3.701566 4.335899 4.971195 5.002104 2.816722 3.507724 1.104248 4.095392 2.928590 5.109562 4.233305 5.173865 2.408229 2.788221 4.226994 3.424960 4.727809 4.954051 5.548944 5.702887 6.082806 4.862235 4.377103 3.803286 3.778695 1.789552 0.000000 3.503836 2.216907 4.095560 4.124948 5.601920 5.624310 6.094034 2.916236 2.703214 1.104794 4.302917 2.876364 5.305597 4.232363 5.284768 3.920658 4.103709 4.185572 3.950486 6.208921 6.049655 6.073410 6.243456 7.186650 6.059126 3.771821 2.594587 2.859533 1.778464 1.788728 0.000000 2.527226 2.720361 3.148966 3.691399 3.654561 4.152871 4.561034 2.162733 3.161964 4.212938 1.095580 3.419703 2.186667 3.911441 3.449335 4.189872 2.912129 3.861493 4.628449 4.477043 3.080332 3.687478 5.170637 5.192798 5.374286 2.664842 3.666923 4.101376 4.840147 4.517325 4.785548 0.000000 4.098982 2.826217 4.318006 5.280388 5.790737 6.568153 6.765203 2.183737 3.644264 2.564920 3.434797 1.094695 3.912826 2.167164 3.435063 4.427858 3.748624 5.503553 5.399470 6.223398 6.003697 6.796885 7.433434 7.775555 6.920700 4.395782 3.279067 4.358292 3.644486 2.476368 2.219735 4.331313 0.000000 4.885539 4.737907 5.096104 6.178455 5.507246 6.562674 6.707191 3.453747 5.165821 6.013337 2.174763 3.914633 1.096351 3.434928 2.180641 6.084619 4.394653 6.359218 7.048301 5.996812 4.769133 6.015408 7.607477 7.190733 7.531299 4.719393 5.222783 6.238312 6.882937 6.097605 6.335910 2.519614 5.009173 0.000000 5.834884 4.778600 5.866519 7.219316 7.086248 8.285044 8.341884 3.452166 5.460467 4.969221 3.912457 2.177268 3.435766 1.096318 2.178130 6.221354 4.965481 7.452629 7.550745 7.370342 7.006685 8.279331 9.274539 9.210618 8.676530 5.865247 4.947492 6.393161 6.071412 4.751945 4.679446 5.007647 2.486309 4.345067 0.000000 6.149949 5.501686 6.189841 7.588167 6.990978 8.303647 8.338627 3.952471 6.060733 6.301798 3.445303 3.447004 2.185276 2.181560 1.095996 6.905083 5.240886 7.806255 8.223506 7.293308 6.532236 7.991015 9.366204 8.989564 8.947915 6.006722 5.737166 7.148350 7.361668 6.190369 6.301708 4.359327 4.338850 2.517624 2.514011 0.000000 1.0693600 0.3887637 0.3410759 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= 190 190 191 191 191 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8281 LenP2D= 27767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 191 191 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.661926418661 -599.770425066664 -0.108498648003 -599.981996952842 -0.211571886178 -599.981434770074 0.000562182767 -599.986365678957 -0.004930908883 -599.986840608876 -0.000474929918 -599.986863771356 -0.000023162480 -599.986867110236 -0.000003338880 -599.986899564930 -0.000032454694 -599.986900051761 -0.000000486832 -599.986899906080 0.000000145681 -599.986900205779 -0.000000299699 -599.986900208583 -0.000000002805 -599.986900208742 -0.000000000158 -599.986900208804 -0.000000000062 -599.986900208829 -0.000000000025 -599.986900209 16 5.971222068662e+02 -3.459012052680e+03 1.228693380413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48475226e-01 1.67401141e-01 2.39094051e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006754317 0.001865399 0.008187520 0.000043519 -0.000683129 -0.001908115 0.006692394 -0.002821051 -0.009643989 0.006385362 -0.001343068 -0.011363004 0.002399557 -0.004536809 0.001716459 -0.002987458 0.003350628 -0.003157541 -0.004555146 -0.004294463 -0.001640744 -0.010036177 0.004093782 0.000724121 -0.000640491 0.001111840 -0.003939595 0.001190907 0.000459510 0.002055603 -0.005898607 -0.000393018 -0.007535218 0.001429217 0.003987076 0.005719963 0.001062670 -0.004973241 -0.006985602 0.006857354 0.001533625 0.006393198 0.008964048 -0.005384294 -0.001129861 -0.003081122 0.001843642 0.002932171 -0.003920334 0.003218525 -0.000575153 -0.000454552 -0.003976720 0.002740298 -0.001942110 -0.000418727 0.004379152 -0.000076170 -0.001138623 0.002378600 0.000544621 0.001853664 0.000126499 0.001532855 0.000359360 0.001143776 -0.002049941 0.001801975 0.000702552 -0.000992419 -0.000903209 -0.000666991 0.000307503 0.001559385 0.002395549 -0.000024889 -0.003265058 -0.003535335 0.004912734 0.002064764 0.002028913 -0.004876553 0.005552848 0.001645813 -0.005443027 0.002903021 -0.001371811 0.000987854 -0.004480639 0.004731967 0.004222043 0.004669141 0.000734155 -0.002738438 0.000298542 0.000526163 -0.001205656 0.001986831 0.003319479 0.000670016 -0.003285775 -0.004373517 0.004247118 0.000423685 0.003698652 0.005227638 -0.003039414 -0.000454127 0.011363004 0.003830861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -599.990584196904 -599.990658643864 -0.000074446959 -599.990658575514 0.000000068350 -599.990765817085 -0.000107241571 -599.990766335415 -0.000000518330 -599.990766377900 -0.000000042486 -599.990766645565 -0.000000267665 -599.990766657568 -0.000000012003 -599.990766657930 -0.000000000362 -599.990766657981 -0.000000000050 -599.990766657994 -0.000000000013 -599.990766658 11 5.966794097745e+02 -3.444649384096e+03 1.221764321234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.977672 -9.939746 -9.908212 -9.904153 -9.903715 -9.899166 -9.898129 -9.897626 -9.896211 -9.890318 -9.884511 -9.884322 -9.882083 -9.880110 -9.879878 -0.833348 -0.767829 -0.725881 -0.686071 -0.671076 -0.664785 -0.650911 -0.615680 -0.575393 -0.551040 -0.536866 -0.533084 -0.499011 -0.475038 -0.455418 -0.432204 -0.402255 -0.398417 -0.393699 -0.387741 -0.384707 -0.373546 -0.367888 -0.362843 -0.357975 -0.341230 -0.333455 -0.327588 -0.322977 -0.315953 -0.309354 -0.299049 -0.292524 -0.285305 -0.279958 -0.274274 -0.263240 -0.260853 -0.217741 -0.210679 -0.154564 -0.030579 -0.029470 0.078119 0.090540 0.096992 0.101374 0.109303 0.110324 0.115896 0.119529 0.123442 0.128776 0.134985 0.136919 0.144423 0.145875 0.151281 0.159580 0.168692 0.170250 0.174131 0.178309 0.186312 0.195036 0.198127 0.201836 0.205886 0.211231 0.216109 0.218108 0.222276 0.232596 0.240063 0.243839 0.254045 0.258914 0.271681 0.276191 0.281251 0.293796 0.300491 0.313353 0.320929 0.324926 0.337087 0.347492 0.351085 0.352951 0.360059 0.363145 0.374178 0.379130 0.381461 0.394977 0.405410 0.407754 0.413588 0.423990 0.426577 0.437562 0.439003 0.443857 0.452064 0.465722 0.473322 0.488073 0.498082 0.506378 0.525927 0.545085 0.557943 0.565262 0.583416 0.598413 0.619453 0.631420 0.645482 0.655837 0.684165 0.696723 0.736356 0.776601 0.793050 0.842152 0.866046 0.882293 0.902062 0.912751 0.936664 0.943434 0.969127 0.979616 0.991017 0.993157 1.026045 1.044773 1.054134 1.076302 1.089946 1.100462 1.111044 1.113500 1.128868 1.133975 1.151912 1.159760 1.176369 1.188648 1.208971 1.214000 1.232321 1.248073 1.280955 1.302032 1.333333 1.349525 1.399861 1.434407 1.486960 1.527884 1.608769 22.346929 22.501414 22.560568 22.569161 22.595660 22.620670 22.633247 22.639909 22.672074 22.684703 22.686995 22.703311 22.723469 22.792771 31.578968 22.048872 15.960751 15.958051 15.954599 15.957894 15.955586 15.955965 15.955898 15.954476 15.954103 15.958764 15.957461 15.957562 15.955552 15.955748 1.643459 1.483000 1.385069 1.533050 1.421607 1.592188 1.569168 1.340989 1.447881 1.429968 1.490502 1.463014 1.355320 1.207195 1.014347 1.113751 1.210111 1.186093 1.138970 1.175441 1.086430 1.064789 1.112330 1.114539 1.151432 1.240633 1.130163 1.173471 1.231967 1.235418 1.040840 1.208848 1.200010 1.367560 1.339151 1.151055 1.390262 1.395331 1.130359 1.216541 1.716168 1.406996 1.388152 1.095777 1.497001 1.146179 1.132738 1.270758 1.129332 1.175008 1.080920 1.122660 1.024534 1.158374 1.280617 1.199694 1.126737 1.135981 1.469051 1.379012 1.189842 1.199607 1.350948 1.190143 1.198196 1.222025 1.353381 1.253740 1.276459 1.418935 1.256844 1.235843 1.187217 1.108541 1.396839 1.367096 1.270176 1.429404 1.385012 1.258158 1.309103 1.338614 1.607900 1.349436 1.753497 1.595856 1.699526 1.571403 1.580045 1.468226 1.802386 1.843934 1.654466 1.674767 2.131513 1.913094 1.790773 1.610483 1.790701 2.047798 2.336177 2.364314 2.020896 2.060472 2.169074 2.384429 2.015178 2.289501 2.075107 2.086626 1.996247 1.916560 2.064343 1.928190 2.267319 1.975030 3.177877 1.801851 2.226397 2.045168 2.137197 2.783680 2.154788 2.139720 2.463909 2.878162 2.823435 2.813453 2.931601 2.990777 2.997523 2.926531 2.974253 2.971142 2.966253 2.947827 2.905679 3.010181 2.735149 2.670113 2.749565 2.610800 2.856266 2.711930 2.631759 2.664488 2.654509 2.716816 2.703837 2.657901 2.725515 2.807851 2.675598 2.722779 2.761749 3.012254 2.771728 2.776195 3.026163 2.943507 2.951050 4.134233 57.407667 57.412870 57.411583 57.406906 57.410019 57.401436 57.392079 57.398257 57.399641 57.373784 57.385557 57.395892 57.398063 57.382179 80.071418 5.966794097745D+02 PT1780.400S 2017-11-20T17:26:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.148344 0.285922 -0.373603 -0.365202 -0.409926 -0.401103 -0.404214 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97767 -9.93975 -9.90821 -9.90415 -9.90372 -9.89917 -9.89813 -9.89763 -9.89621 -9.89032 -9.88451 -9.88432 -9.88208 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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 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|36 H 1S|2S 1.15940 0.83086 0.82235 0.80631 0.91030 0.94974 1.14755 0.07793 0.11619 0.32285 1.17445 0.81386 0.73252 0.52086 0.81435 0.84213 0.87059 -0.01670 -0.02786 0.01167 1.17432 0.81418 0.72937 0.64608 0.93848 0.83453 0.85999 0.17016 0.06319 0.13932 1.17432 0.81418 0.72984 0.63982 0.81220 0.89653 0.92304 0.05147 0.13862 0.19025 1.17429 0.81420 0.72329 0.62766 0.86352 0.88230 0.91198 0.07441 0.14121 0.19075 1.17430 0.81421 0.72372 0.62391 0.89685 0.86726 0.89160 0.13541 0.09085 0.17300 1.17431 0.81428 0.72412 0.61294 0.87678 0.88001 0.89612 0.13593 0.12736 0.16018 1.17444 0.81384 0.75368 0.44631 0.88426 0.82158 0.86352 -0.11337 0.06344 -0.09485 1.17426 0.81420 0.72474 0.71750 0.92394 0.88653 0.89396 0.25535 0.18996 0.19593 1.17423 0.81425 0.72155 0.72277 0.91968 0.91126 0.88085 0.25150 0.22851 0.16738 1.17438 0.81399 0.75157 0.55001 0.92272 0.82402 0.86850 0.12363 0.15595 0.19355 1.17437 0.81401 0.74873 0.56796 0.89837 0.83848 0.88116 0.03846 0.22442 0.22863 1.17441 0.81412 0.75331 0.53479 0.89775 0.83310 0.87393 -0.01095 0.21361 0.16329 1.17441 0.81411 0.75332 0.53345 0.90921 0.82409 0.87102 0.12756 0.12841 0.10793 1.17442 0.81416 0.75431 0.53852 0.91194 0.82993 0.86162 0.12261 0.17308 0.06565 0.51248 0.31016 0.51657 0.24719 0.52016 0.25801 0.51160 0.32530 0.51396 0.29635 0.51236 0.28293 0.51233 0.28705 0.51401 0.29850 0.51570 0.27229 0.51317 0.29878 0.51005 0.25227 0.51084 0.25215 0.51295 0.27328 0.51180 0.25862 0.51230 0.25452 0.51150 0.27175 0.51189 0.21846 0.51888 0.24052 0.51673 0.26091 0.51672 0.26291 0.51627 0.25852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.143479 0.264123 -0.369624 -0.370285 -0.403623 -0.391106 -0.402032 0.387162 -0.776382 -0.791982 -0.378317 -0.414594 -0.247354 -0.243510 -0.246236 0.177358 0.236243 0.221831 0.163100 0.189688 0.204710 0.200618 0.187487 0.212010 0.188049 0.237675 0.237010 0.213764 0.229582 0.233177 0.216742 0.269659 0.240592 0.222364 0.220376 0.225204 0.00000 -2.44551515e-01 1.80376955e-01 1.94085146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6216 0.4585 0.4933 0.9165 -88.5017 -90.9388 -90.9940 -1.7711 1.3613 2.8046 1.6432 -0.7940 -0.8492 -1.7711 1.3613 2.8046 46.3346 -6.0767 -10.4078 9.0690 -12.1794 4.4877 12.7065 -5.8938 -6.3858 9.5002 -3179.2004 -1043.0189 -573.4625 -98.8926 6.2532 -31.8356 -53.8788 -31.3036 -50.3095 -710.4632 -637.3353 -262.2604 7.6558 -19.7982 -12.1664 0 -599.9907667 8.134E-9 3.644E-5 1.2216469,-0.59029,-0.6313569,-1.316793,1.0120894,2.0851517 C01 [X(C14H21N1)] -0.2445515 0.180377 0.1940851 @ 0.000020069 -0.000023198 -0.000018951 -0.000111915 0.000019715 0.000023193 -0.000019515 -0.000147188 0.000080206 -0.000080564 0.000066774 -0.000033585 -0.000011374 0.000118256 -0.000007483 0.000099089 -0.000027285 0.000061596 0.000034107 -0.000001345 -0.000005992 0.000025555 -0.000035206 -0.000049303 0.000018190 -0.000024732 0.000064816 0.000056523 0.000012228 -0.000040469 -0.000032724 0.000082228 0.000037725 0.000028783 -0.000002239 -0.000000536 -0.000003150 -0.000000038 -0.000012903 -0.000043586 0.000022831 0.000045233 -0.000001669 -0.000006038 -0.000037493 -0.000013267 -0.000006108 -0.000038866 -0.000008642 -0.000022265 0.000021394 0.000017786 0.000029528 -0.000018489 0.000025554 -0.000003616 0.000006858 0.000027162 0.000006370 0.000016992 0.000016502 -0.000016322 -0.000018557 -0.000007918 -0.000018259 -0.000028980 0.000026136 0.000028777 0.000002510 -0.000009197 -0.000015172 0.000016190 -0.000028009 0.000002052 0.000024164 -0.000019107 -0.000024944 -0.000035228 0.000020922 0.000017870 0.000000281 -0.000054835 0.000020932 -0.000018681 -0.000032783 0.000015356 -0.000021637 0.000034883 -0.000029529 0.000008954 0.000013882 0.000017112 -0.000014409 -0.000002097 -0.000048927 -0.000014230 0.000008822 0.000005643 0.000019522 -0.000016787 -0.000019582 -0.000011675 0.000015588 0.000017779 0.000003007 0.000007589 -0.000011459 -0.000005172 182.15649999999994 AuxInfo=1/0/N:9,10,15,7,13,14,5,6,11,12,3,4,8,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210768 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:9,10,15,7,13,14,5,6,11,12,3,4,8,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13854.inp" -scrdir="/scratch/" chk=000210768-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 000210768 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000119 0.056095 0.018604 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.574977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.2149039757 192 444 192 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:9,10,15,7,13,14,5,6,11,12,3,4,8,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511740 0.000000 1.487275 2.513062 0.000000 1.483716 2.548456 2.440982 0.000000 2.494053 3.854170 1.542977 2.931924 0.000000 2.490160 3.879398 2.921131 1.546041 2.531417 0.000000 2.950249 4.430926 2.539527 2.550044 1.545481 1.545269 0.000000 2.476820 1.551575 2.994827 3.843563 4.249879 4.910531 5.231487 0.000000 2.511348 1.558672 3.867949 2.954904 4.987422 4.294439 5.272677 2.487115 0.000000 2.547679 1.559449 3.045918 3.190667 4.535983 4.636746 5.008757 2.583606 2.529573 0.000000 2.874650 2.564043 3.339549 4.230748 4.160370 4.934993 5.233547 1.420482 3.174523 3.888869 0.000000 3.735310 2.603598 3.984252 5.068609 5.333007 6.217843 6.415282 1.417324 3.437465 2.946249 2.435130 0.000000 4.248079 3.872992 4.483034 5.625703 5.173735 6.230421 6.395128 2.464771 4.411673 5.040293 1.410767 2.818305 0.000000 4.875436 3.901894 4.985028 6.284170 6.159912 7.293181 7.397656 2.464265 4.607238 4.356144 2.816170 1.415118 2.439471 0.000000 5.089690 4.405891 5.200980 6.525249 6.099445 7.306594 7.396842 2.856477 5.012716 5.236706 2.450708 2.452526 1.415511 1.412155 0.000000 2.164935 2.912485 1.120907 2.719653 2.175022 3.324270 2.808249 3.612890 4.302313 2.847003 4.255541 4.363170 5.379961 5.468285 5.912151 0.000000 2.117385 2.637592 1.103906 3.391461 2.182870 3.926371 3.498992 2.517972 4.103371 3.198471 2.806404 3.296255 3.726867 4.110725 4.299133 1.793543 0.000000 2.123152 2.719824 3.397452 1.102202 3.929152 2.171394 3.496847 4.063809 2.492460 3.462418 4.428727 5.296340 5.825885 6.513952 6.744297 3.726377 4.222028 0.000000 2.168750 2.945470 2.732015 1.122399 3.350280 2.177863 2.829521 4.366648 3.472412 3.006571 5.011044 5.403097 6.396613 6.711943 7.143647 2.528541 3.727992 1.793576 0.000000 3.446014 4.668667 2.177671 3.926842 1.107478 3.499790 2.195387 4.910677 5.938375 5.149626 4.844627 5.809511 5.684108 6.529236 6.481165 2.478818 2.515231 4.970058 4.155269 0.000000 2.756825 4.067083 2.169655 3.353165 1.107354 2.826194 2.183694 4.198137 5.046878 5.052670 3.740726 5.362098 4.624896 6.016090 5.709364 3.086936 2.486388 4.168923 4.044432 1.788003 0.000000 2.754114 4.093988 3.345785 2.168879 2.823914 1.107383 2.181127 4.901026 4.325280 5.149822 4.629527 6.288738 5.840162 7.231124 7.048179 4.024095 4.173070 2.466039 3.086734 3.847876 2.668336 0.000000 3.441189 4.704336 3.914949 2.178323 3.500358 1.107749 2.195858 5.875672 4.919044 5.301639 5.965624 7.164475 7.282638 8.297861 8.357111 4.125310 4.964904 2.500938 2.473446 4.354759 3.850971 1.788647 0.000000 3.940758 5.446266 3.506163 3.513404 2.196692 2.194486 1.106644 6.144007 6.214272 6.104857 5.961981 7.354611 7.026141 8.245202 8.108234 3.828242 4.349949 4.339769 3.845350 2.565636 2.507034 2.501729 2.563183 0.000000 3.394029 4.736652 2.829928 2.843695 2.179491 2.180230 1.110202 5.677897 5.657099 4.968857 5.916107 6.736297 7.108622 7.808467 7.979822 2.639511 3.833601 3.840446 2.666745 2.492063 3.094196 3.093021 2.493906 1.781460 0.000000 2.667162 2.201373 4.089909 3.060772 4.941001 4.101492 5.192798 2.799758 1.104186 3.494293 2.963281 3.945085 4.163851 4.914452 5.011268 4.743728 4.334458 2.481338 3.858543 5.964288 4.780917 3.856123 4.744640 6.005322 5.767685 0.000000 3.451562 2.188120 4.675195 4.034563 5.899746 5.391271 6.313889 2.616550 1.103783 2.851723 3.401995 3.160896 4.400691 4.218741 4.748783 5.069000 4.712034 3.571987 4.461138 6.790934 5.924493 5.391756 6.019721 7.266690 6.675983 1.786822 0.000000 2.913321 2.225548 4.285218 2.815184 5.346126 4.215487 5.337678 3.473114 1.104864 2.704252 4.225158 4.350297 5.501703 5.601350 6.094200 4.523915 4.735115 2.127770 3.107258 6.314188 5.547983 4.404679 4.611904 6.288806 5.583972 1.798982 1.783291 0.000000 2.741107 2.194200 3.303983 2.832996 4.634028 4.294989 4.766597 3.530822 2.836735 1.105079 4.717271 4.041990 5.969491 5.453876 6.284496 2.901860 3.771905 3.068287 2.330399 5.280128 5.281093 4.971255 4.761445 5.865961 4.568706 3.779706 3.348399 2.577199 0.000000 2.896071 2.222638 2.824481 3.701565 4.335899 4.971194 5.002104 2.816722 3.507724 1.104248 4.095392 2.928590 5.109562 4.233304 5.173865 2.408229 2.788221 4.226993 3.424959 4.727808 4.954051 5.548943 5.702887 6.082806 4.862235 4.377102 3.803285 3.778694 1.789552 0.000000 3.503836 2.216906 4.095559 4.124947 5.601920 5.624309 6.094034 2.916236 2.703213 1.104794 4.302917 2.876364 5.305596 4.232363 5.284768 3.920657 4.103708 4.185571 3.950486 6.208920 6.049655 6.073409 6.243456 7.186649 6.059126 3.771820 2.594587 2.859532 1.778464 1.788728 0.000000 2.527226 2.720361 3.148965 3.691399 3.654561 4.152871 4.561033 2.162733 3.161964 4.212937 1.095581 3.419704 2.186667 3.911441 3.449336 4.189872 2.912129 3.861493 4.628449 4.477042 3.080332 3.687477 5.170637 5.192798 5.374286 2.664842 3.666923 4.101377 4.840147 4.517324 4.785548 0.000000 4.098983 2.826217 4.318006 5.280388 5.790737 6.568152 6.765203 2.183737 3.644263 2.564919 3.434797 1.094695 3.912826 2.167164 3.435063 4.427858 3.748624 5.503552 5.399470 6.223398 6.003697 6.796884 7.433434 7.775555 6.920700 4.395782 3.279067 4.358292 3.644486 2.476368 2.219735 4.331313 0.000000 4.885539 4.737906 5.096104 6.178455 5.507246 6.562673 6.707191 3.453746 5.165820 6.013336 2.174762 3.914633 1.096351 3.434928 2.180641 6.084619 4.394653 6.359218 7.048300 5.996812 4.769133 6.015407 7.607477 7.190733 7.531299 4.719393 5.222782 6.238311 6.882936 6.097605 6.335910 2.519613 5.009172 0.000000 5.834884 4.778600 5.866518 7.219316 7.086248 8.285044 8.341884 3.452166 5.460466 4.969221 3.912457 2.177268 3.435766 1.096317 2.178130 6.221353 4.965481 7.452628 7.550744 7.370342 7.006685 8.279331 9.274539 9.210618 8.676530 5.865247 4.947492 6.393161 6.071412 4.751945 4.679446 5.007647 2.486309 4.345066 0.000000 6.149950 5.501686 6.189840 7.588167 6.990978 8.303647 8.338627 3.952472 6.060733 6.301797 3.445303 3.447004 2.185277 2.181560 1.095996 6.905083 5.240887 7.806256 8.223506 7.293308 6.532236 7.991015 9.366205 8.989564 8.947916 6.006723 5.737166 7.148350 7.361668 6.190369 6.301708 4.359328 4.338850 2.517624 2.514011 0.000000 C14H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:9,10,15,7,13,14,5,6,11,12,3,4,8,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0693602 0.3887637 0.3410759 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= 8778 NPrTT= 43743 LenC2= 8281 LenP2D= 27767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 191 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.678694455072 -599.781442841795 -0.102748386724 -599.985662618656 -0.204219776861 -599.985180439682 0.000482178975 -599.990126463887 -0.004946024206 -599.990593659257 -0.000467195370 -599.990619631796 -0.000025972539 -599.990623068118 -0.000003436322 -599.990793614812 -0.000170546694 -599.990794112772 -0.000000497960 -599.990793984728 0.000000128043 -599.990794381996 -0.000000397268 -599.990794386961 -0.000000004964 -599.990794387383 -0.000000000422 -599.990794387437 -0.000000000054 -599.990794387466 -0.000000000029 -599.990794387 16 5.966792759826e+02 -3.444649197107e+03 1.221764222761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257523. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 2.31D+02 7.16D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 4.18D+01 1.63D+00. 108 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 1.61D-01 4.80D-02. 108 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 2.62D-05 5.00D-04. 48 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 7.45D-09 8.09D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 3.72D-13 4.39D-08. 2 vectors produced by pass 6 Test12= 7.62D-15 1.00D-09 XBig12= 3.43D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.751 10.126 145.669 9.357 -11.566 124.000 291.709 24.993 255.735 26.452 -42.800 225.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2438.100S 2017-11-20T17:37:21.000+01:00 -13.97768 -9.93974 -9.90822 -9.90415 -9.90372 -9.89917 -9.89814 -9.89764 -9.89621 -9.89033 -9.88451 -9.88432 -9.88208 -9.88010 -9.87987 -0.83336 -0.76785 -0.72588 -0.68607 -0.67107 -0.66479 -0.65091 -0.61568 -0.57539 -0.55104 -0.53687 -0.53309 -0.49901 -0.47504 -0.45544 -0.43221 -0.40225 -0.39842 -0.39370 -0.38774 -0.38470 -0.37354 -0.36788 -0.36284 -0.35797 -0.34123 -0.33345 -0.32759 -0.32298 -0.31595 -0.30936 -0.29905 -0.29252 -0.28531 -0.27996 -0.27427 -0.26324 -0.26085 -0.21774 -0.21069 -0.15457 -0.03058 -0.02948 0.07811 0.09054 0.09698 0.10136 0.10930 0.11032 0.11589 0.11953 0.12343 0.12878 0.13498 0.13692 0.14442 0.14587 0.15127 0.15959 0.16869 0.17025 0.17414 0.17831 0.18632 0.19504 0.19813 0.20184 0.20589 0.21123 0.21612 0.21811 0.22228 0.23261 0.24006 0.24384 0.25404 0.25891 0.27167 0.27619 0.28126 0.29378 0.30046 0.31336 0.32091 0.32493 0.33708 0.34749 0.35108 0.35296 0.36007 0.36313 0.37418 0.37912 0.38145 0.39498 0.40539 0.40771 0.41359 0.42395 0.42658 0.43754 0.43900 0.44383 0.45207 0.46571 0.47332 0.48805 0.49808 0.50637 0.52591 0.54503 0.55792 0.56526 0.58341 0.59841 0.61949 0.63142 0.64546 0.65585 0.68420 0.69671 0.73635 0.77661 0.79308 0.84214 0.86599 0.88223 0.90205 0.91275 0.93666 0.94344 0.96914 0.97962 0.99102 0.99316 1.02603 1.04477 1.05415 1.07631 1.08994 1.10045 1.11104 1.11350 1.12885 1.13398 1.15192 1.15976 1.17637 1.18865 1.20898 1.21399 1.23231 1.24807 1.28094 1.30203 1.33334 1.34952 1.39986 1.43441 1.48696 1.52788 1.60874 22.34692 22.50141 22.56057 22.56915 22.59566 22.62067 22.63325 22.63993 22.67208 22.68471 22.68699 22.70330 22.72347 22.79276 31.57896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.143635 0.264717 -0.369532 -0.370548 -0.403719 -0.390966 -0.401887 0.387105 -0.776462 -0.792139 -0.378418 -0.414599 -0.247386 -0.243568 -0.246249 0.177370 0.236250 0.221876 0.163153 0.189676 0.204736 0.200593 0.187476 0.211989 0.187996 0.237680 0.236994 0.213752 0.229563 0.233182 0.216730 0.269680 0.240612 0.222372 0.220400 0.225207 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 N C C C C C C C C C C C C C C -0.143635 0.264717 0.044088 0.014481 -0.009307 -0.002897 -0.001902 0.387105 -0.088036 -0.112664 -0.108738 -0.173987 -0.025014 -0.023168 -0.021042 0.00000 2.31913067e-01 2.31153382e-01 -1.50974947e-01 1.84751462e+02 1.01262085e+01 1.45668712e+02 9.35717190e+00 -1.15661003e+01 1.23999736e+02 -13.6234 -7.6260 -0.0005 -0.0003 0.0005 14.2758 44.4859 65.7027 70.4890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4161 65.6119 70.4221 113.7586 181.7128 207.2888 247.3765 256.3851 269.8053 288.6624 301.1825 319.0605 329.9869 336.1335 387.0524 406.2093 440.0030 445.9605 472.2812 510.2313 561.6906 592.7016 617.8145 684.5450 707.9315 748.5981 773.6073 807.9426 840.9149 853.5558 858.6089 883.0343 910.3337 916.1552 930.4624 955.7067 958.4509 981.9876 988.5355 992.8911 1000.4975 1025.0300 1033.1286 1063.2011 1071.7060 1081.9977 1098.6002 1122.5028 1135.0492 1145.6504 1156.3981 1169.2548 1178.7492 1187.0180 1221.5690 1254.6619 1261.1240 1268.7674 1296.4158 1311.2922 1330.9173 1336.9320 1346.1201 1347.9825 1369.7211 1374.0589 1379.1731 1390.5378 1432.9915 1450.2662 1459.8014 1461.3115 1462.9276 1466.4764 1470.3984 1476.1675 1480.5417 1488.4878 1488.9534 1589.1306 1610.3797 2825.0351 2844.7943 2963.4033 2981.1811 2981.7480 2981.9714 2984.7608 3029.1224 3040.7605 3046.6967 3050.4391 3060.9363 3073.4093 3080.4630 3083.8638 3092.5549 3118.5809 3127.5527 3142.9694 3150.7753 3162.8413 3.6178 3.5907 3.0253 2.9979 2.7439 2.5029 2.0238 1.9566 1.7225 1.3912 2.4574 1.7089 2.2754 2.4654 2.0594 2.8611 2.5819 2.8865 2.8875 2.1923 3.1073 2.7149 6.2957 3.6545 1.7106 3.0585 1.9003 1.4756 2.7864 1.4657 1.2592 2.5596 1.6878 1.9229 1.4776 2.3429 1.3358 1.3734 2.4701 1.8742 1.3296 2.4262 2.3096 1.7677 1.8870 1.4580 2.0059 2.7846 2.1046 1.2524 2.3161 1.0601 2.5145 1.1319 2.5585 1.9139 1.6573 1.1912 1.3883 1.3522 1.2669 1.4281 1.4512 1.4750 1.2406 1.8553 2.9092 1.2112 2.1983 1.0916 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