Gaussian 09 GINC-KIMIK2131 CBGUSER 000050989 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24850.inp" -scrdir="/scratch/" chk=000050989.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 13 13 13 14 14 14 15 15 16 16 16 10 14 11 16 4 15 31 35 36 6 7 17 18 8 9 13 19 20 11 21 12 22 11 12 23 24 25 26 15 27 28 29 30 32 33 34 1.3621 1.4263 1.3624 1.4262 1.4281 1.4553 1.0195 1.0197 1.0192 1.4913 1.5351 1.0978 1.0978 1.3948 1.395 1.5204 1.0969 1.097 1.3948 1.0874 1.3948 1.0869 1.3949 1.3949 1.0867 1.0945 1.0947 1.0946 1.5204 1.0965 1.0984 1.0978 1.0984 1.0946 1.0942 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 15 3 3 35 6 6 6 7 7 17 5 5 8 5 5 5 13 13 19 6 6 11 6 6 12 1 1 11 2 2 8 9 9 10 7 7 7 24 24 25 1 1 1 15 15 27 3 3 3 14 14 29 2 2 2 32 32 33 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 15 31 31 35 36 36 7 17 18 17 18 18 8 9 9 13 19 20 19 20 20 11 21 21 12 22 22 11 12 12 8 10 10 10 23 23 24 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 32 33 34 33 34 34 117.033 117.0232 108.3486 109.2586 109.9811 109.4616 108.7696 105.8469 112.2592 109.6219 109.7712 109.751 109.7407 105.4732 120.013 119.9914 119.9956 111.9662 109.9407 109.9865 109.1176 108.9518 106.7309 120.0055 120.304 119.6905 119.9984 120.705 119.2966 120.5568 119.4424 120.0008 119.4577 120.5446 119.9977 120.002 119.1658 120.8304 110.293 110.96 110.9419 108.1066 108.1187 108.3182 108.7461 108.4935 110.775 110.5113 109.7237 108.5837 110.6754 110.7451 111.196 108.8947 108.8268 106.3743 110.23 110.9869 108.2651 109.9639 108.6666 108.6653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 16 16 11 11 11 15 15 31 31 4 4 4 31 31 31 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 9 9 5 5 8 8 5 5 5 19 19 19 20 20 20 6 6 21 21 6 6 22 22 1 1 12 12 1 1 11 11 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 10 10 14 14 14 11 11 16 16 16 4 4 4 4 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 11 12 15 27 28 8 10 32 33 34 35 36 35 36 14 29 30 14 29 30 8 9 8 9 8 9 13 19 20 13 19 20 13 19 20 11 21 11 21 12 22 12 22 24 25 26 24 25 26 24 25 26 2 10 2 10 10 23 10 23 2 8 2 8 9 23 9 23 3 29 30 3 29 30 3 29 30 -120.0127 59.9945 149.0812 -90.675 28.4225 -90.067 89.9983 66.1892 -55.8902 -175.0712 68.8948 -175.8933 -50.9222 64.2897 -178.9633 60.1691 -57.8792 -59.5998 179.5325 61.4843 89.9987 -89.9504 -147.7538 32.297 -32.3415 147.7093 178.5924 -59.9412 57.3049 56.4183 177.8846 -64.8693 -59.05 62.4163 179.6624 -179.9517 -0.0275 -0.0025 179.9216 179.947 -0.0228 -0.0022 -179.972 179.934 -60.2987 60.1633 57.995 177.7623 -61.7757 -58.1835 61.5838 -177.9542 -179.9385 -0.0034 0.1369 -179.928 0.0127 179.5293 179.983 -0.5004 -0.0444 -179.9788 179.9484 0.014 179.9742 0.4658 -0.0186 -179.527 179.2643 -58.776 56.7873 60.2778 -177.7625 -62.1992 -59.4311 62.5286 178.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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= 9316 NPrTT= 46756 LenC2= 8119 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.56D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00304 0.00380 0.00451 0.00477 0.00668 0.00974 0.01205 0.01425 0.01661 0.01772 0.02131 0.02152 0.02156 0.02168 0.02171 0.02188 0.02225 0.02381 0.02529 0.03058 0.03569 0.04108 0.04680 0.04858 0.05477 0.05556 0.05604 0.05608 0.05688 0.05832 0.08343 0.08856 0.09461 0.10088 0.10795 0.11077 0.12202 0.12416 0.12801 0.12897 0.13581 0.14493 0.15658 0.15945 0.15993 0.15999 0.16003 0.16005 0.16022 0.16078 0.16138 0.16687 0.21340 0.21877 0.21948 0.22016 0.22192 0.23184 0.23425 0.23697 0.23931 0.24806 0.25068 0.27879 0.29117 0.30322 0.30412 0.31322 0.33398 0.33845 0.33881 0.33918 0.33943 0.33965 0.34024 0.34050 0.34080 0.34281 0.34283 0.34298 0.34348 0.34510 0.34671 0.35103 0.35197 0.35447 0.37344 0.39273 0.40956 0.42381 0.43208 0.44229 0.44420 0.44829 0.45622 0.45776 0.46659 0.48648 0.49304 0.51551 0.56128 RFO step: Lambda=-1.32763241D-08. 1 2 0.00082274 0.00000079 0.00000076 0.00000033 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 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 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 2.66105 2.78064 2.66182 2.79108 2.68524 2.79640 1.95242 1.94088 1.92778 2.87540 2.93825 2.09361 2.09500 2.67986 2.67282 2.91656 2.09354 2.09349 2.66327 2.07126 2.67176 2.07205 2.70169 2.67258 2.06762 2.08899 2.09131 2.09125 2.89970 2.10045 2.09230 2.08178 2.10725 2.09344 2.08267 2.08055 2.05176 2.05184 1.99329 1.99266 1.95940 2.05939 1.97990 2.01667 1.97284 1.91802 1.92144 1.89512 1.89121 1.86159 2.10476 2.12112 2.05678 1.96257 1.90245 1.90204 1.91859 1.91988 1.85508 2.13002 2.10934 2.04378 2.11416 2.08808 2.08093 2.03891 2.16620 2.07781 2.03731 2.15910 2.08370 2.10369 2.08123 2.09815 1.94418 1.93807 1.93794 1.88146 1.88177 1.87767 1.86038 1.91009 1.93334 1.93869 1.92430 1.89716 1.89547 1.86884 1.99162 1.92694 1.90118 1.87956 1.92672 1.93964 1.83028 1.91914 1.91551 1.93092 3.06388 -0.05277 -3.10694 -1.00892 1.08259 -2.26278 0.96374 1.02476 -1.10950 3.08678 1.46742 -2.37734 -0.82035 1.61807 2.82286 0.74199 -1.33604 -1.15644 3.04587 0.96783 1.37064 -1.73533 -2.79240 0.38482 -0.74695 2.43027 -3.13303 -1.00094 1.01671 1.01714 -3.13395 -1.11631 -0.99845 1.13365 -3.13189 -3.11445 0.03805 -0.00720 -3.13789 3.11634 -0.03105 0.00943 -3.13796 -3.13729 -1.04001 1.04831 1.02297 3.12024 -1.07461 -1.01396 1.08331 -3.11155 -3.06867 -0.00816 0.06241 3.12292 0.00382 3.12863 -3.13200 -0.00718 -0.04217 -3.09669 3.07580 0.02128 3.09687 -0.02778 -0.01926 3.13927 3.01267 -1.22646 0.83402 0.93318 2.97724 -1.24547 -1.17102 0.87303 2.93351 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00005 -0.00002 -0.00015 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00009 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 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-0.00013 -0.00004 0.00003 -0.00006 -0.00001 -0.00010 0.00019 0.00011 0.00021 0.00013 -0.00009 0.00000 -0.00010 -0.00001 0.00046 0.00051 0.00047 0.00050 0.00056 0.00052 0.00039 0.00045 0.00040 2.66121 2.78072 2.66179 2.79096 2.68521 2.79644 1.95244 1.94087 1.92777 2.87540 2.93825 2.09361 2.09501 2.67983 2.67285 2.91656 2.09352 2.09348 2.66333 2.07125 2.67176 2.07204 2.70163 2.67258 2.06761 2.08899 2.09131 2.09125 2.89967 2.10044 2.09229 2.08178 2.10725 2.09345 2.08266 2.08056 2.05166 2.05208 1.99321 1.99258 1.95934 2.05947 1.97996 2.01672 1.97295 1.91801 1.92145 1.89509 1.89118 1.86155 2.10480 2.12108 2.05678 1.96253 1.90245 1.90206 1.91858 1.91989 1.85509 2.13001 2.10938 2.04374 2.11416 2.08807 2.08095 2.03893 2.16616 2.07784 2.03714 2.15928 2.08369 2.10367 2.08120 2.09820 1.94421 1.93805 1.93794 1.88145 1.88176 1.87767 1.86032 1.91005 1.93334 1.93877 1.92425 1.89723 1.89550 1.86891 1.99156 1.92685 1.90123 1.87954 1.92680 1.93969 1.83028 1.91907 1.91545 1.93093 3.06385 -0.05282 -3.10718 -1.00913 1.08244 -2.26392 0.96253 1.02359 -1.11068 3.08557 1.46708 -2.37740 -0.82046 1.61825 2.82373 0.74291 -1.33513 -1.15581 3.04655 0.96851 1.37010 -1.73601 -2.79291 0.38416 -0.74752 2.42955 -3.13309 -1.00104 1.01663 1.01704 -3.13408 -1.11641 -0.99846 1.13360 -3.13192 -3.11459 0.03788 -0.00720 -3.13792 3.11650 -0.03085 0.00945 -3.13790 -3.13767 -1.04039 1.04793 1.02262 3.11989 -1.07497 -1.01433 1.08294 -3.11192 -3.06883 -0.00823 0.06228 3.12288 0.00385 3.12857 -3.13201 -0.00728 -0.04198 -3.09658 3.07601 0.02140 3.09678 -0.02778 -0.01937 3.13925 3.01313 -1.22595 0.83449 0.93368 2.97779 -1.24495 -1.17063 0.87348 2.93392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004663 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.732181e-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 R36 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 13 13 13 14 14 14 15 15 16 16 16 10 14 11 16 4 15 31 35 36 6 7 17 18 8 9 13 19 20 11 21 12 22 11 12 23 24 25 26 15 27 28 29 30 32 33 34 1.4082 1.4714 1.4086 1.477 1.421 1.4798 1.0332 1.0271 1.0201 1.5216 1.5549 1.1079 1.1086 1.4181 1.4144 1.5434 1.1079 1.1078 1.4093 1.0961 1.4138 1.0965 1.4297 1.4143 1.0941 1.1054 1.1067 1.1066 1.5345 1.1115 1.1072 1.1016 1.1151 1.1078 1.1021 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 4 4 15 3 3 35 6 6 6 7 7 17 5 5 8 5 5 5 13 13 19 6 6 11 6 6 12 1 1 11 2 2 8 9 9 10 7 7 7 24 24 25 1 1 1 15 15 27 3 3 3 14 14 29 2 2 2 32 32 33 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 15 31 31 35 36 36 7 17 18 17 18 18 8 9 9 13 19 20 19 20 20 11 21 21 12 22 22 11 12 12 8 10 10 10 23 23 24 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 32 33 34 33 34 34 117.5571 117.5619 114.2071 114.1708 112.2652 117.9946 113.44 115.5465 113.0355 109.8946 110.0907 108.5824 108.3586 106.661 120.5937 121.5314 117.8447 112.4468 109.0022 108.9789 109.9271 110.0008 106.2885 122.0411 120.8565 117.0997 121.1325 119.6382 119.2285 116.821 124.1144 119.0496 116.729 123.7073 119.3875 120.5324 119.2454 120.2152 111.3932 111.0429 111.0359 107.7997 107.8176 107.5827 106.5919 109.4404 110.7724 111.0789 110.2545 108.6992 108.6024 107.0764 114.1112 110.4054 108.9298 107.6909 110.3928 111.133 104.8676 109.9586 109.7508 110.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 16 16 11 11 11 15 15 31 31 4 4 4 31 31 31 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 9 9 5 5 8 8 5 5 5 19 19 19 20 20 20 6 6 21 21 6 6 22 22 1 1 12 12 1 1 11 11 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 10 10 14 14 14 11 11 16 16 16 4 4 4 4 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 11 12 15 27 28 8 10 32 33 34 35 36 35 36 14 29 30 14 29 30 8 9 8 9 8 9 13 19 20 13 19 20 13 19 20 11 21 11 21 12 22 12 22 24 25 26 24 25 26 24 25 26 2 10 2 10 10 23 10 23 2 8 2 8 9 23 9 23 3 29 30 3 29 30 3 29 175.5476 -3.0233 -178.0143 -57.8069 62.0277 -129.6479 55.2184 58.7145 -63.5695 176.8595 84.077 -136.2115 -47.0028 92.7086 161.7382 42.5131 -76.5497 -66.2593 174.5156 55.4528 78.5319 -99.4268 -159.9926 22.0487 -42.7972 139.2441 -179.5094 -57.3494 58.2532 58.2777 -179.5623 -63.9596 -57.2067 64.9533 -179.444 -178.4449 2.1799 -0.4126 -179.7877 178.5532 -1.7793 0.5404 -179.7921 -179.7532 -59.5884 60.064 58.6119 178.7768 -61.5709 -58.0958 62.069 -178.2786 -175.8217 -0.4673 3.5757 178.9301 0.2187 179.2573 -179.4502 -0.4115 -2.416 -177.4275 176.2306 1.2191 177.4373 -1.592 -1.1038 179.8669 172.6133 -70.2709 47.7859 53.4673 170.5831 -71.3602 -67.0947 50.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779709 0.000000 3.683591 5.616275 0.000000 4.733463 6.373470 1.428070 0.000000 5.643082 4.881227 8.693680 9.923646 0.000000 4.151785 3.655472 7.280685 8.496247 1.491304 0.000000 6.384058 5.579475 8.976743 10.217796 1.535058 2.512908 0.000000 3.663775 2.381297 6.846886 7.918273 2.500110 1.394849 3.339548 0.000000 3.655060 4.152099 6.632410 7.940081 2.499956 1.394986 3.338932 2.416014 0.000000 1.362084 2.394415 4.766216 5.910506 4.281047 2.789743 5.065257 2.415911 2.415959 0.000000 2.394317 1.362368 5.633363 6.638806 3.781816 2.415988 4.563263 1.394816 2.789773 1.394869 0.000000 2.380922 3.664032 5.370589 6.664757 3.781671 2.416008 4.562745 2.789684 1.394803 1.394879 2.416002 0.000000 7.871996 6.948845 10.483759 11.729125 2.532632 3.860851 1.520441 4.684950 4.666489 6.536762 5.988311 5.973824 0.000000 1.426326 3.825907 2.447831 3.698379 6.414228 4.962047 6.904537 4.632684 4.277556 2.378166 3.461102 2.968940 8.414707 0.000000 2.395821 4.325612 1.455258 2.337860 7.734998 6.272610 8.195403 5.715098 5.730282 3.600472 4.412694 4.432298 9.715535 1.520420 0.000000 3.404333 1.426176 5.300091 5.928249 5.592962 4.457079 5.945449 3.219117 4.966018 3.232861 2.378153 4.466957 7.316616 4.002539 4.219202 0.000000 6.098254 5.688135 9.197588 10.478104 1.097813 2.128085 2.168080 3.344006 2.637527 4.763443 4.501465 4.004642 2.751120 6.859491 8.259334 6.514223 0.000000 6.104737 4.900197 9.313228 10.468891 1.097813 2.129970 2.167948 2.640655 3.345260 4.766036 4.007745 4.503274 2.771451 7.026974 8.254455 5.667495 1.747412 0.000000 6.271734 5.133102 8.702408 9.864964 2.169792 2.768269 1.096867 3.142630 3.766090 5.012773 4.313703 4.786920 2.146448 6.765456 7.928042 5.288364 3.075551 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1.8631 5.4300 -5447.1270 -884.3432 -549.7873 517.4642 -9.7588 9.6724 31.1382 -11.5541 -15.5154 -1149.0274 -1214.1793 -253.5536 -65.1935 -22.1249 11.7514 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 0 204.1405999999999 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848456 0.000000 3.710398 6.410904 0.000000 4.836404 7.373008 1.420970 0.000000 5.790530 4.949067 9.060943 10.379702 0.000000 4.269461 3.722586 7.583287 8.885328 1.521596 0.000000 6.544498 5.552310 9.869698 11.124657 1.554854 2.566000 0.000000 3.710722 2.399181 7.327558 8.533212 2.553967 1.418122 3.312934 0.000000 3.770778 4.231364 6.635211 7.983022 2.562569 1.414395 3.507278 2.425963 0.000000 1.408168 2.502630 4.893077 6.119556 4.384956 2.863603 5.177456 2.451058 2.455754 0.000000 2.417363 1.408574 6.110605 7.249058 3.862127 2.473452 4.579457 1.409343 2.827015 1.429672 0.000000 2.493387 3.767183 5.240276 6.576047 3.864576 2.463176 4.722114 2.808111 1.413835 1.414269 2.451059 0.000000 8.056784 6.937653 11.355140 12.631296 2.575292 3.936408 1.543375 4.700279 4.849512 6.674941 6.036259 6.154567 0.000000 1.471450 4.316175 2.448066 3.726488 6.653493 5.160299 7.445363 4.911071 4.297793 2.462782 3.758056 2.885930 8.938998 0.000000 2.410228 4.989568 1.479793 2.435846 8.071823 6.558033 8.835694 6.114720 5.798510 3.734939 4.816470 4.391981 10.349050 1.534455 0.000000 2.939069 1.476976 6.133841 6.879929 6.083146 4.822705 6.446613 3.582240 5.152140 3.110891 2.467954 4.458018 7.876964 4.313909 4.658162 0.000000 6.276455 5.816303 9.269869 10.634791 1.107892 2.165637 2.177815 3.439710 2.677885 4.884500 4.623869 4.080141 2.792541 6.942964 8.422610 6.964968 0.000000 6.246573 5.001600 9.618482 10.929091 1.108625 2.168689 2.175420 2.755947 3.379305 4.881758 4.129459 4.570643 2.780781 7.221366 8.571211 6.261024 1.777854 0.000000 6.365664 5.007665 9.854620 11.041705 2.183265 2.789320 1.107852 3.040691 3.905459 5.072908 4.252139 4.912815 2.185142 7.418874 8.707741 5.797928 3.089755 2.529867 0.000000 6.409818 5.831652 9.530666 10.766830 2.182942 2.795954 1.107825 3.680453 3.330058 5.089783 4.745345 4.474875 2.186068 7.163907 8.577266 6.563804 2.525673 3.088073 1.772870 0.000000 4.559506 2.558743 8.237963 9.391020 2.779601 2.192452 3.330921 1.096064 3.431808 3.427464 2.143590 3.903615 4.536394 5.860697 6.956936 3.754460 3.807788 2.622779 2.812944 3.945978 0.000000 4.659174 5.327597 7.125177 8.496146 2.773989 2.176384 3.649657 3.424876 1.096481 3.442016 3.923444 2.171439 4.787810 4.936199 6.468916 6.225943 2.454228 3.690542 4.305904 3.319659 4.349549 0.000000 2.763612 4.672974 4.653572 6.015917 4.731230 3.445154 5.557868 3.902109 2.169694 2.180538 3.448208 1.094136 6.939662 2.557169 4.081023 5.199199 4.760157 5.498569 5.844152 5.170789 4.997695 2.483793 0.000000 8.688610 7.528368 11.986338 13.218582 3.540594 4.760075 2.201972 5.419080 5.629103 7.345910 6.693017 6.866774 1.105445 9.579997 10.962029 8.323005 3.807480 3.799905 2.535615 2.533492 5.206533 5.570324 7.630097 0.000000 8.439230 7.604061 11.549074 12.867518 2.837702 4.257922 2.198482 5.261176 4.942288 7.040540 6.575690 6.321126 1.106676 9.183457 10.651091 8.597775 2.601391 3.138678 3.110831 2.554223 5.253386 4.641384 6.988008 1.787368 0.000000 8.405621 6.987541 11.820001 13.099923 2.841330 4.255289 2.198366 4.833001 5.351235 7.028685 6.226910 6.641479 1.106640 9.385411 10.757223 8.022904 3.160113 2.592454 2.549771 3.111311 4.460096 5.397971 7.504386 1.787543 1.785861 0.000000 2.118800 4.749739 2.664765 4.068866 6.550043 5.116624 7.521455 5.047795 4.145909 2.734441 4.053745 2.822238 8.949397 1.111511 2.194728 5.038024 6.697780 7.080026 7.627043 7.288196 6.034349 4.657362 2.338438 9.683315 9.086267 9.363322 0.000000 2.132288 4.861215 2.760997 3.955661 6.659393 5.223527 7.290314 5.156922 4.219935 2.783170 4.137749 2.856967 8.779394 1.107197 2.180998 4.759095 6.894561 7.369244 7.312997 6.851351 6.156750 4.719992 2.310667 9.341114 8.985238 9.344265 1.802898 0.000000 2.746142 5.086696 2.088247 2.543472 8.418456 6.907972 9.013152 6.374509 6.224340 4.079279 5.042003 4.838333 10.550639 2.178737 1.101631 4.445926 8.853891 8.954549 8.788617 8.702459 7.160750 6.934447 4.598881 11.069814 10.926037 10.994556 3.103078 2.462799 0.000000 2.543225 4.685491 2.186653 2.905543 8.212367 6.701399 9.066456 6.095006 6.110077 3.893674 4.752989 4.761157 10.563409 2.169841 1.115111 4.413509 8.622651 8.575825 8.880166 8.940003 6.833254 6.873118 4.631612 11.223717 10.911779 10.862858 2.600079 3.087358 1.789878 0.000000 4.014827 6.680275 1.033175 2.070958 9.065988 7.625586 10.006677 7.454472 6.637752 5.074694 6.309960 5.298296 11.448822 2.735444 2.101383 6.609443 9.189082 9.578712 10.071502 9.716841 8.381455 7.060788 4.663268 12.153176 11.573930 11.876288 2.516000 3.194432 2.973989 2.502073 0.000000 3.447591 2.132830 6.640653 7.372901 5.943439 4.784059 6.043575 3.634173 5.157374 3.414275 2.759492 4.591660 7.464750 4.748438 5.203666 1.107803 6.865329 6.222011 5.316016 6.068885 3.767265 6.184971 5.344850 7.782180 8.237379 7.693425 5.554931 4.954449 4.847102 5.158411 7.202171 0.000000 2.271191 2.137717 5.097592 5.789066 6.593067 5.202210 7.047865 4.123731 5.239676 2.919870 2.802566 4.281582 8.536187 3.479021 3.622942 1.102103 7.367105 6.873541 6.513218 7.045688 4.523579 6.270048 4.824669 9.012754 9.169992 8.763496 4.303028 3.970019 3.361843 3.411971 5.629771 1.809795 0.000000 3.851951 2.056233 6.797149 7.415800 6.836754 5.668393 7.190387 4.331318 6.125178 4.109665 3.340546 5.480513 8.546309 5.190107 5.322641 1.100980 7.767125 6.873038 6.456866 7.411908 4.278589 7.213362 6.234517 8.975165 9.327539 8.581520 5.884511 5.728036 5.081141 4.900910 7.263320 1.806574 1.811621 0.000000 5.329333 7.688253 2.108104 1.027067 10.952771 9.449564 11.767255 9.013275 8.616099 6.656732 7.697244 7.213887 13.271540 4.347031 2.948002 7.207203 11.230044 11.423665 11.655703 11.481794 9.818276 9.174043 6.719319 13.895085 13.527327 13.676465 4.597082 4.761978 3.137024 3.047889 2.440446 7.808955 6.124025 7.619101 0.000000 5.555452 8.183190 2.052584 1.020139 10.930435 9.461454 11.620168 9.208591 8.470497 6.768745 7.967266 7.083018 13.116200 4.339344 3.231655 7.662519 11.131086 11.550084 11.580347 11.179283 10.107416 8.891486 6.414835 13.669570 13.309264 13.649975 4.660940 4.340100 3.227936 3.860529 2.628599 8.060815 6.574388 8.249778 1.731826 0.000000 1.1263100 0.1812038 0.1610325 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 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 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= 9316 NPrTT= 46756 LenC2= 7958 LenP2D= 25432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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 -727.858725806306 -727.953852074104 -0.095126267799 -728.145299951530 -0.191447877425 -728.155369200006 -0.010069248476 -728.166870947014 -0.011501747008 -728.167710602619 -0.000839655605 -728.167729356261 -0.000018753642 -728.167734494518 -0.000005138257 -728.167616544217 0.000117950301 -728.167616738512 -0.000000194295 -728.167616780357 -0.000000041845 -728.167616836130 -0.000000055773 -728.167616843271 -0.000000007141 -728.167616843396 -0.000000000125 -728.167616843445 -0.000000000049 -728.167616843 15 7.258106265141e+02 -3.891749606750e+03 1.341101239869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 4160749568 MDV= 3958593097 LenX= 3958593097 LenY= 3958552656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28298191e-01 -1.17326520e+00 5.13431501e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023433402 0.026419300 -0.018354012 -0.011579674 0.028239719 -0.023615141 0.009398628 -0.000136012 0.011676599 -0.013977713 0.002633447 0.006946981 0.006494250 0.000372143 -0.001105777 0.012307721 0.001331130 -0.002529780 0.002152014 -0.000353978 -0.000310970 0.001864685 0.001328577 -0.000144213 -0.004464987 -0.009307282 -0.000768590 0.009500733 -0.016354233 0.000119588 0.010918776 -0.002431845 0.004262052 0.006280902 -0.010755380 -0.000558028 0.003406555 -0.000248575 0.003486955 -0.009086976 -0.012500513 0.011234805 0.010321545 0.006584099 -0.003753147 -0.005686027 0.004978485 0.010734861 0.003908583 -0.006134083 -0.001226125 0.003979144 0.006051440 0.000201650 -0.004819452 0.004941429 0.002709791 -0.005151761 -0.005137266 0.001308987 0.001388210 0.005756012 0.000072903 0.004855178 -0.004544228 -0.000544570 -0.005705211 -0.003603147 -0.001658178 0.003971561 -0.000856895 0.006593582 0.004034096 -0.005098570 -0.003705587 0.004458091 0.005627507 -0.002406880 -0.002481329 -0.011346777 -0.000407098 0.002174801 -0.001397340 0.006054059 -0.002198143 0.001750929 0.004796696 -0.003165970 0.002936120 -0.013122713 0.005706564 -0.017143140 -0.004817400 0.005970749 0.000928635 0.008985367 -0.005517788 -0.005947429 0.006066589 -0.002262186 0.004226065 -0.003145283 -0.011287445 0.007219993 -0.018009078 -0.002274722 0.001971667 0.014931107 0.028239719 0.008337093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.198404883694 -728.198437296389 -0.000032412695 -728.198437038599 0.000000257790 -728.198437433806 -0.000000395208 -728.198437440572 -0.000000006766 -728.198437444085 -0.000000003513 -728.198437444215 -0.000000000130 -728.198437444234 -0.000000000019 -728.198437444 8 7.245672410976e+02 -3.833236834766e+03 1.312846819336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 4160749568 MDV= 3958593097 LenX= 3958593097 LenY= 3958552656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788083 -18.767588 -14.013864 -14.000159 -9.956484 -9.951706 -9.949563 -9.926402 -9.920400 -9.900931 -9.899885 -9.894565 -9.891178 -9.889120 -9.887044 -9.877886 -0.965885 -0.937603 -0.878730 -0.769193 -0.731009 -0.709898 -0.674224 -0.670819 -0.643896 -0.609953 -0.596276 -0.564757 -0.532047 -0.527489 -0.505247 -0.478501 -0.472679 -0.448804 -0.435783 -0.432534 -0.422574 -0.406188 -0.396036 -0.388910 -0.387306 -0.378942 -0.369429 -0.359718 -0.353415 -0.348240 -0.335451 -0.326906 -0.315624 -0.312300 -0.293357 -0.290890 -0.286472 -0.276372 -0.270544 -0.258488 -0.229404 -0.198952 -0.190479 -0.183853 -0.174758 -0.026127 -0.016576 0.033671 0.059581 0.063291 0.078095 0.091119 0.098805 0.103993 0.111293 0.115446 0.126823 0.129629 0.133603 0.145759 0.149753 0.150543 0.154503 0.163465 0.165346 0.174571 0.179627 0.182142 0.185656 0.188794 0.190559 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260450 -0.269158 -0.271526 -0.508219 -0.548217 0.596007 -0.374331 -0.570496 -0.454809 0.199100 0.221442 -0.340482 -0.690731 -0.294694 -0.394840 -0.533955 0.204097 0.207391 0.214376 0.216151 0.260821 0.239292 0.234177 0.221228 0.212321 0.213094 0.189721 0.220632 0.249172 0.192390 0.234508 0.213335 0.220993 0.236338 0.241013 0.274309 0.00000 -9.95171 -9.94956 -9.92640 -9.92040 -9.90093 -9.89988 -9.89457 -9.89118 -9.88912 -9.88704 -9.87789 -0.96589 -0.93760 -0.87873 -0.76919 -0.73101 -0.70990 -0.67422 -0.67082 -0.64390 -0.60995 -0.59628 -0.56476 -0.53205 -0.52749 -0.50525 -0.47850 -0.47268 -0.44880 -0.43578 -0.43253 -0.42257 -0.40619 -0.39604 -0.38891 -0.38731 -0.37894 -0.36943 -0.35972 -0.35341 -0.34824 -0.33545 -0.32691 -0.31562 -0.31230 -0.29336 -0.29089 -0.28647 -0.27637 -0.27054 -0.25849 -0.22940 -0.19895 -0.19048 -0.18385 -0.17476 -0.02613 -0.01658 0.03367 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78808 -18.76759 -14.01386 -14.00016 -9.95648 -9.95171 -9.94956 -9.92640 -9.92040 -9.90093 -9.89988 -9.89457 -9.89118 -9.88912 -9.88704 -9.87789 -0.96589 -0.93760 -0.87873 -0.76919 -0.73101 -0.70990 -0.67422 -0.67082 -0.64390 -0.60995 -0.59628 -0.56476 -0.53205 -0.52749 -0.50525 -0.47850 -0.47268 -0.44880 -0.43578 -0.43253 -0.42257 -0.40619 -0.39604 -0.38891 -0.38731 -0.37894 -0.36943 -0.35972 -0.35341 -0.34824 -0.33545 -0.32691 -0.31562 -0.31230 -0.29336 -0.29089 -0.28647 -0.27637 -0.27054 -0.25849 -0.22940 -0.19895 -0.19048 -0.18385 -0.17476 -0.02613 -0.01658 0.03367 0.05958 0.06329 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 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 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 1.13231 0.85937 0.94091 0.91189 0.97854 1.14024 1.31477 0.19998 0.33992 0.47031 1.13232 0.85942 0.94158 0.90793 1.23133 1.04304 1.15421 0.37180 0.26491 0.38747 1.15935 0.83112 0.83519 0.74105 0.85519 1.06192 1.10390 0.11450 0.31514 0.28611 1.15924 0.83138 0.82914 0.73662 0.85660 1.13703 1.08151 0.15232 0.43197 0.36049 1.17427 0.81417 0.72202 0.68893 0.86437 0.92593 0.88118 0.08631 0.23448 0.14098 1.17440 0.81399 0.75504 0.39193 0.90364 0.90686 0.77190 -0.16408 -0.30268 0.19618 1.17433 0.81428 0.72729 0.60307 0.85595 0.91842 0.86940 0.05944 0.20847 0.13159 1.17435 0.81398 0.74771 0.57100 0.90638 0.93458 0.78716 0.17136 0.15987 0.26013 1.17437 0.81402 0.74655 0.57304 0.90784 0.92909 0.77976 0.11491 0.16969 0.25861 1.17441 0.81396 0.76932 0.31936 0.75501 0.94653 0.84387 -0.04279 -0.03226 0.20878 1.17440 0.81393 0.76407 0.35273 0.93186 0.77549 0.83598 -0.03388 -0.00066 0.20694 1.17431 0.81410 0.74578 0.53067 0.92892 0.90740 0.80288 0.05086 0.09181 0.28692 1.17426 0.81437 0.72527 0.68317 0.86849 0.91483 0.91655 0.13505 0.22682 0.22793 1.17442 0.81412 0.74837 0.61442 0.81557 0.79917 0.96624 0.05501 0.10022 0.18835 1.17435 0.81417 0.73528 0.62178 0.82195 0.84584 0.96077 0.04492 0.10061 0.25109 1.17437 0.81432 0.74780 0.68956 0.87853 0.92234 0.82624 0.15419 0.18155 0.13501 0.51394 0.28750 0.51237 0.28776 0.51461 0.27328 0.51383 0.27605 0.51202 0.23161 0.51649 0.25367 0.51681 0.23852 0.51106 0.26990 0.51086 0.27976 0.51071 0.27915 0.51407 0.29207 0.51346 0.25990 0.51206 0.24504 0.51220 0.28399 0.50639 0.24602 0.51285 0.27830 0.50944 0.23226 0.51453 0.25888 0.50068 0.23181 0.49989 0.19982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.288249 -0.294000 -0.303481 -0.576307 -0.532638 0.552821 -0.362239 -0.526526 -0.467868 0.243831 0.179144 -0.333640 -0.686749 -0.275890 -0.370750 -0.523901 0.198566 0.199870 0.212110 0.210118 0.256373 0.229834 0.244670 0.219040 0.209385 0.210144 0.193858 0.226637 0.242908 0.203813 0.247583 0.208850 0.258302 0.226583 0.267509 0.300290 0.00000 -8.90229707e-01 -7.38808477e-01 3.46163164e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2627 -1.8779 0.0880 2.9418 -73.8040 -92.6377 -99.4739 4.6680 6.8562 4.6454 14.8345 -3.9991 -10.8354 4.6680 6.8562 4.6454 -153.3880 5.6711 -53.3404 -15.8525 -39.3821 -61.3059 -10.5223 0.8473 -8.0106 -5.5620 -6170.3315 -1086.7631 -277.7913 245.4682 125.2154 -130.9766 30.6776 -76.7986 0.8048 -1338.8371 -1260.2904 -239.7420 -11.0700 -33.0922 -10.9712 0 -728.1984374 9.745E-9 7.29E-6 11.0291245,-2.9732641,-8.0558604,3.4705769,5.0974419,3.4537699 C01 [X(C12H20N2O2)] -0.8902297 -0.7388085 0.0346163 @ 0.000008406 0.000023996 -0.000003473 0.000003811 -0.000007282 0.000011021 -0.000002208 -0.000022323 0.000017128 0.000005357 0.000013277 0.000005699 -0.000004133 0.000001447 0.000003456 -0.000000557 0.000008850 0.000003124 -0.000003145 0.000001174 0.000000294 0.000010669 0.000002215 -0.000007917 0.000006478 -0.000004965 -0.000004065 0.000009898 0.000006067 0.000004396 -0.000018765 -0.000008042 -0.000005802 -0.000011101 0.000007575 0.000007032 0.000001222 0.000003208 -0.000000802 -0.000019635 -0.000033154 -0.000000228 0.000010936 0.000008529 -0.000000385 -0.000006407 -0.000002139 -0.000009879 0.000002446 0.000002760 0.000000689 0.000002140 0.000000031 -0.000002885 0.000001656 -0.000000242 -0.000000839 0.000000496 0.000002359 -0.000000003 -0.000003406 -0.000000359 -0.000001394 -0.000001072 0.000000362 0.000003263 0.000006090 -0.000004346 -0.000001019 0.000001922 0.000005286 -0.000001119 -0.000001195 0.000003727 0.000002772 0.000000650 0.000002054 -0.000000647 0.000005270 0.000005451 0.000001018 -0.000001926 0.000001879 0.000000119 0.000009879 0.000000151 0.000001592 -0.000008133 -0.000002832 0.000001332 0.000001523 -0.000008146 -0.000008419 -0.000006808 -0.000002089 -0.000001504 0.000001273 0.000002044 -0.000003028 0.000005626 0.000003001 -0.000001032 -0.000006048 -0.000003696 -0.000005330 -0.000001209 -0.000005830 -0.000003166 204.1405999999999 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050989 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15109.inp" -scrdir="/scratch/" chk=000050989-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 000050989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000023 0.098263 0.028816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.470748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.6243417558 200 464 200 61 61 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 0 204.1405999999999 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848456 0.000000 3.710398 6.410903 0.000000 4.836405 7.373007 1.420970 0.000000 5.790530 4.949067 9.060942 10.379702 0.000000 4.269460 3.722586 7.583286 8.885328 1.521596 0.000000 6.544498 5.552310 9.869698 11.124657 1.554854 2.566000 0.000000 3.710722 2.399181 7.327558 8.533212 2.553967 1.418122 3.312935 0.000000 3.770778 4.231364 6.635211 7.983022 2.562569 1.414395 3.507278 2.425963 0.000000 1.408168 2.502629 4.893077 6.119557 4.384956 2.863603 5.177456 2.451057 2.455754 0.000000 2.417362 1.408575 6.110605 7.249057 3.862126 2.473451 4.579457 1.409343 2.827015 1.429671 0.000000 2.493387 3.767182 5.240275 6.576046 3.864576 2.463176 4.722115 2.808111 1.413836 1.414269 2.451058 0.000000 8.056784 6.937654 11.355140 12.631296 2.575293 3.936408 1.543375 4.700279 4.849512 6.674941 6.036259 6.154567 0.000000 1.471450 4.316174 2.448066 3.726488 6.653492 5.160299 7.445363 4.911071 4.297792 2.462782 3.758056 2.885929 8.938998 0.000000 2.410229 4.989568 1.479793 2.435845 8.071823 6.558033 8.835694 6.114720 5.798510 3.734939 4.816470 4.391981 10.349050 1.534456 0.000000 2.939069 1.476976 6.133841 6.879928 6.083146 4.822706 6.446614 3.582241 5.152141 3.110891 2.467955 4.458018 7.876965 4.313909 4.658162 0.000000 6.276454 5.816303 9.269869 10.634791 1.107892 2.165637 2.177814 3.439710 2.677885 4.884500 4.623868 4.080141 2.792541 6.942963 8.422610 6.964968 0.000000 6.246573 5.001601 9.618481 10.929091 1.108625 2.168690 2.175420 2.755947 3.379305 4.881758 4.129459 4.570643 2.780781 7.221365 8.571211 6.261025 1.777854 0.000000 6.365664 5.007665 9.854619 11.041705 2.183265 2.789320 1.107852 3.040691 3.905459 5.072908 4.252139 4.912815 2.185142 7.418873 8.707741 5.797929 3.089754 2.529867 0.000000 6.409818 5.831652 9.530665 10.766830 2.182943 2.795955 1.107826 3.680453 3.330058 5.089782 4.745345 4.474875 2.186069 7.163906 8.577266 6.563804 2.525673 3.088073 1.772869 0.000000 4.559505 2.558743 8.237962 9.391019 2.779601 2.192452 3.330922 1.096063 3.431808 3.427463 2.143589 3.903614 4.536394 5.860696 6.956935 3.754461 3.807788 2.622780 2.812945 3.945978 0.000000 4.659175 5.327597 7.125177 8.496147 2.773989 2.176384 3.649657 3.424877 1.096481 3.442016 3.923444 2.171440 4.787810 4.936199 6.468916 6.225944 2.454228 3.690542 4.305904 3.319659 4.349549 0.000000 2.763612 4.672974 4.653571 6.015916 4.731230 3.445154 5.557868 3.902109 2.169694 2.180538 3.448207 1.094136 6.939662 2.557169 4.081024 5.199199 4.760157 5.498569 5.844152 5.170789 4.997695 2.483793 0.000000 8.688610 7.528368 11.986338 13.218582 3.540595 4.760075 2.201972 5.419080 5.629103 7.345909 6.693017 6.866774 1.105445 9.579997 10.962030 8.323006 3.807479 3.799906 2.535615 2.533492 5.206533 5.570324 7.630097 0.000000 8.439230 7.604062 11.549074 12.867518 2.837703 4.257922 2.198482 5.261176 4.942289 7.040540 6.575690 6.321127 1.106676 9.183457 10.651092 8.597776 2.601392 3.138678 3.110831 2.554224 5.253387 4.641384 6.988008 1.787367 0.000000 8.405621 6.987541 11.820001 13.099923 2.841330 4.255289 2.198365 4.833001 5.351235 7.028684 6.226909 6.641478 1.106640 9.385411 10.757222 8.022904 3.160113 2.592453 2.549771 3.111311 4.460096 5.397970 7.504385 1.787543 1.785861 0.000000 2.118801 4.749739 2.664765 4.068866 6.550043 5.116624 7.521455 5.047795 4.145909 2.734442 4.053745 2.822238 8.949397 1.111512 2.194728 5.038024 6.697780 7.080026 7.627043 7.288196 6.034349 4.657362 2.338438 9.683316 9.086268 9.363322 0.000000 2.132288 4.861214 2.760997 3.955661 6.659393 5.223527 7.290314 5.156923 4.219936 2.783171 4.137749 2.856967 8.779394 1.107196 2.180999 4.759095 6.894561 7.369244 7.312996 6.851351 6.156750 4.719993 2.310667 9.341114 8.985238 9.344264 1.802899 0.000000 2.746142 5.086695 2.088247 2.543472 8.418456 6.907972 9.013152 6.374509 6.224340 4.079279 5.042003 4.838332 10.550639 2.178737 1.101631 4.445926 8.853890 8.954548 8.788617 8.702458 7.160749 6.934447 4.598881 11.069813 10.926037 10.994555 3.103078 2.462798 0.000000 2.543225 4.685491 2.186652 2.905543 8.212367 6.701399 9.066456 6.095006 6.110077 3.893675 4.752989 4.761156 10.563410 2.169841 1.115110 4.413509 8.622651 8.575825 8.880166 8.940003 6.833253 6.873119 4.631612 11.223717 10.911779 10.862858 2.600079 3.087358 1.789878 0.000000 4.014827 6.680275 1.033175 2.070958 9.065988 7.625586 10.006677 7.454472 6.637752 5.074694 6.309960 5.298296 11.448822 2.735445 2.101383 6.609443 9.189082 9.578712 10.071501 9.716840 8.381455 7.060788 4.663267 12.153176 11.573930 11.876288 2.516000 3.194432 2.973988 2.502073 0.000000 3.447591 2.132831 6.640652 7.372900 5.943439 4.784060 6.043575 3.634174 5.157375 3.414274 2.759493 4.591660 7.464750 4.748437 5.203666 1.107803 6.865329 6.222012 5.316016 6.068885 3.767265 6.184972 5.344850 7.782180 8.237380 7.693425 5.554931 4.954449 4.847102 5.158411 7.202171 0.000000 2.271191 2.137716 5.097592 5.789066 6.593066 5.202209 7.047864 4.123730 5.239675 2.919869 2.802566 4.281581 8.536186 3.479021 3.622942 1.102103 7.367104 6.873541 6.513218 7.045688 4.523578 6.270048 4.824668 9.012753 9.169991 8.763495 4.303028 3.970018 3.361843 3.411971 5.629771 1.809794 0.000000 3.851951 2.056233 6.797148 7.415800 6.836753 5.668393 7.190387 4.331317 6.125178 4.109664 3.340547 5.480512 8.546309 5.190107 5.322641 1.100979 7.767124 6.873038 6.456865 7.411907 4.278588 7.213362 6.234516 8.975165 9.327539 8.581519 5.884511 5.728036 5.081141 4.900911 7.263320 1.806574 1.811621 0.000000 5.329333 7.688253 2.108105 1.027067 10.952771 9.449564 11.767256 9.013275 8.616100 6.656733 7.697245 7.213887 13.271541 4.347032 2.948002 7.207203 11.230044 11.423666 11.655703 11.481794 9.818275 9.174043 6.719319 13.895085 13.527328 13.676465 4.597083 4.761979 3.137024 3.047889 2.440447 7.808955 6.124025 7.619102 0.000000 5.555452 8.183190 2.052584 1.020139 10.930434 9.461454 11.620169 9.208591 8.470497 6.768745 7.967266 7.083017 13.116200 4.339345 3.231655 7.662519 11.131086 11.550084 11.580347 11.179283 10.107415 8.891487 6.414835 13.669571 13.309264 13.649975 4.660941 4.340100 3.227936 3.860529 2.628599 8.060815 6.574388 8.249778 1.731826 0.000000 C12H20N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:13,16,7,5,9,12,15,14,8,6,10,11,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s6;s1;s2s8s10;s9s10;s7;s1;s3s14;s2;s5;s5;s7;s7;s8;s9;s12;s13;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1263100 0.1812038 0.1610325 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= 9316 NPrTT= 46756 LenC2= 7958 LenP2D= 25432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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 -727.910959305192 -727.988099476898 -0.077140171707 -728.160379976556 -0.172280499658 -728.177560970896 -0.017180994339 -728.197335624690 -0.019774653795 -728.198432786961 -0.001097162271 -728.198482966584 -0.000050179623 -728.198495686010 -0.000012719426 -728.198435563489 0.000060122521 -728.198435182303 0.000000381186 -728.198435811898 -0.000000629595 -728.198435852699 -0.000000040802 -728.198435859093 -0.000000006393 -728.198435859419 -0.000000000327 -728.198435859451 -0.000000000032 -728.198435859473 -0.000000000022 -728.198435859 16 7.245672108353e+02 -3.833236691123e+03 1.312846702673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085813. 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= 20100 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= 8.48D-15 1.00D-09 XBig12= 2.98D+02 9.01D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 1.03D+02 2.07D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 2.47D-01 3.95D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 7.50D-05 7.19D-04. 53 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 6.57D-09 6.71D-06. 3 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 3.84D-13 6.75D-08. 2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 3.88D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.842 -8.499 152.941 -6.961 -0.072 98.648 322.873 -16.136 290.735 -19.728 -8.444 158.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1902.200S 2017-05-16T08:18:44.000+02:00 -18.78809 -18.76759 -14.01387 -14.00016 -9.95649 -9.95171 -9.94956 -9.92640 -9.92040 -9.90093 -9.89989 -9.89457 -9.89118 -9.88912 -9.88704 -9.87789 -0.96589 -0.93760 -0.87873 -0.76919 -0.73101 -0.70990 -0.67423 -0.67082 -0.64390 -0.60995 -0.59628 -0.56476 -0.53205 -0.52749 -0.50525 -0.47850 -0.47268 -0.44880 -0.43578 -0.43254 -0.42258 -0.40619 -0.39604 -0.38891 -0.38731 -0.37894 -0.36943 -0.35972 -0.35342 -0.34824 -0.33545 -0.32691 -0.31563 -0.31230 -0.29336 -0.29089 -0.28647 -0.27637 -0.27055 -0.25849 -0.22940 -0.19895 -0.19048 -0.18385 -0.17476 -0.02613 -0.01657 0.03367 0.05958 0.06329 0.07809 0.09112 0.09881 0.10399 0.11129 0.11544 0.12682 0.12963 0.13360 0.14576 0.14975 0.15054 0.15450 0.16346 0.16535 0.17457 0.17963 0.18214 0.18566 0.18879 0.19056 0.19531 0.20648 0.20860 0.21953 0.22149 0.23045 0.23409 0.23990 0.24338 0.25799 0.26631 0.27628 0.27961 0.28290 0.29350 0.29650 0.30741 0.31868 0.32369 0.32927 0.33060 0.33327 0.34600 0.35885 0.37196 0.37943 0.39135 0.39424 0.41066 0.41684 0.42374 0.43157 0.43831 0.44295 0.44440 0.44894 0.45821 0.47817 0.48909 0.49151 0.50802 0.53668 0.54592 0.56185 0.57023 0.57713 0.59836 0.60567 0.63558 0.65117 0.66095 0.67085 0.71243 0.73882 0.76099 0.77207 0.78716 0.82545 0.86715 0.87434 0.88145 0.90241 0.90988 0.91468 0.93219 0.93933 0.94690 0.97351 0.97713 0.98674 1.00188 1.00963 1.01733 1.05063 1.06716 1.07434 1.07757 1.08100 1.10076 1.11466 1.12210 1.12621 1.14752 1.15648 1.17347 1.19848 1.20358 1.23754 1.25654 1.27890 1.31119 1.34659 1.39975 1.46048 1.49134 1.75254 1.81901 22.31217 22.51136 22.52739 22.53647 22.56850 22.60386 22.62662 22.64955 22.66679 22.68546 22.72551 22.80052 31.39821 31.46693 41.56858 41.57491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.288246 -0.294009 -0.303478 -0.576299 -0.532664 0.552896 -0.362265 -0.526583 -0.467902 0.243884 0.179118 -0.333621 -0.686752 -0.275917 -0.370801 -0.523891 0.198565 0.199867 0.212116 0.210119 0.256370 0.229846 0.244689 0.219047 0.209392 0.210144 0.193868 0.226643 0.242927 0.203827 0.247581 0.208840 0.258315 0.226581 0.267507 0.300287 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 O O N N C C C C C C C C C C C C -0.288246 -0.294009 -0.055897 -0.008504 -0.134232 0.552896 0.059970 -0.270213 -0.238056 0.243884 0.179118 -0.088932 -0.048169 0.144593 0.075952 0.169844 0.00000 -9.16277994e-01 -7.05156747e-01 5.14538171e-02 2.24842360e+02 -8.49873568e+00 1.52940602e+02 -6.96126492e+00 -7.21851560e-02 9.86481425e+01 -10.1319 -7.2035 -5.0113 -0.0012 -0.0008 -0.0005 15.5542 27.1012 50.8000 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 14.3341 27.0989 50.7887 54.6032 67.8691 73.2720 82.5412 97.0569 124.9283 140.4822 164.5428 198.6417 208.5189 225.0847 232.2767 275.0300 312.9015 319.0063 349.2834 387.4850 406.3385 433.9071 458.4909 472.0087 511.6139 530.1663 603.9567 637.8732 707.6072 712.4262 737.2009 745.6538 765.5260 801.7610 839.3930 862.3923 872.6926 895.6006 906.5390 929.4518 975.6048 993.3250 1018.0494 1048.9716 1070.0366 1087.3271 1095.0483 1110.9464 1111.9236 1125.2370 1156.2658 1161.7788 1164.9161 1187.8496 1203.9769 1220.7664 1240.3653 1253.7554 1265.0124 1267.0396 1281.5139 1291.2846 1315.9301 1338.4414 1370.3485 1388.6032 1390.9005 1403.0438 1437.4494 1454.1657 1468.4645 1468.7322 1475.0350 1476.1931 1476.8671 1481.6447 1488.5905 1491.8467 1496.9508 1579.2387 1615.4268 1652.2344 2914.0840 2948.2496 2969.2690 2970.3161 2972.0384 2982.0684 3014.6116 3026.1007 3040.2509 3069.6126 3072.1198 3077.7985 3086.0839 3121.8060 3126.2773 3141.1098 3161.0042 3351.2041 3418.7430 3594.5255 3.3117 3.7956 2.1455 3.1050 2.7008 2.1096 1.9987 2.7997 2.2326 2.1158 2.5503 3.7971 3.9426 2.7931 1.2698 3.0679 3.2718 3.2959 2.3654 2.5983 2.3517 1.8123 2.9390 2.6235 3.4845 4.7906 4.8105 4.3001 4.5771 1.5996 2.9002 1.1698 3.6800 1.4248 1.1788 1.5229 1.7501 2.5077 1.8090 1.3526 6.6763 3.8993 2.4275 2.9050 1.4571 2.9654 2.1521 1.2409 2.4231 1.7400 1.3888 2.1290 1.7146 1.2182 1.8956 1.4024 1.5826 3.0667 1.2585 1.2500 1.2264 1.5642 1.2653 1.4999 2.9398 1.2177 1.9019 2.2776 1.4244 1.0706 1.1346 1.0936 1.1584 1.0552 1.0497 1.0536 1.0870 1.3613 1.6605 7.2299 6.7689 1.0853 1.0712 1.0595 1.0527 1.0350 1.0420 1.0603 1.0995 1.1014 1.1031 1.1014 1.0991 1.0969 1.0920 1.1043 1.0888 1.0913 1.0939 1.0744 1.0467 1.0974 0.0004 0.0016 0.0033 0.0055 0.0073 0.0067 0.0080 0.0155 0.0205 0.0246 0.0407 0.0883 0.1010 0.0834 0.0404 0.1367 0.1887 0.1976 0.1700 0.2298 0.2288 0.2010 0.3640 0.3444 0.5374 0.7933 1.0338 1.0309 1.3503 0.4783 0.9287 0.3832 1.2706 0.5396 0.4893 0.6673 0.7853 1.1851 0.8759 0.6884 3.7440 2.2669 1.4823 1.8833 0.9830 2.0656 1.5205 0.9023 1.7651 1.2980 1.0940 1.6931 1.3709 1.0127 1.6189 1.2314 1.4346 2.8402 1.1866 1.1823 1.1867 1.5367 1.2909 1.5831 3.2526 1.3834 2.1678 2.6416 1.7341 1.3338 1.4416 1.3900 1.4850 1.3548 1.3489 1.3628 1.4191 1.7850 2.1923 10.6237 10.4074 1.7456 5.3595 5.4261 5.4683 5.3801 5.4229 5.5552 5.8873 5.9422 6.0074 6.1146 6.1119 6.1219 6.1275 6.3408 6.2696 6.3439 6.4396 7.1092 7.2078 8.3544 0.3872 1.0400 5.4260 0.7391 1.6464 6.5541 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