Gaussian 09 GINC-KIMIK2072 CBGUSER 000146846 EM64L-G09RevD.01 20-Jul-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26273.inp" -scrdir="/scratch/" chk=000146846.chk nprocshared=4 mem=3GB #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 000146846 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 8 4 29 9 5 9 6 19 10 11 8 9 12 13 16 20 17 21 14 22 15 23 15 24 25 18 26 18 27 28 1.4393 1.3695 1.4048 0.9725 1.2251 1.4565 1.3706 1.5122 1.0988 1.3949 1.3949 1.3982 1.4781 1.398 1.3957 1.3949 1.0865 1.3949 1.0867 1.3954 1.0864 1.3949 1.0867 1.3949 1.0862 1.0863 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 4 2 2 5 1 1 1 4 4 6 5 5 10 8 8 9 1 1 7 3 3 4 6 6 16 6 6 17 7 7 14 8 8 15 12 12 15 13 13 14 10 10 18 11 11 18 16 16 17 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 29 5 9 9 4 6 19 6 19 19 10 11 11 9 12 12 7 13 13 4 7 7 16 20 20 17 21 21 14 22 22 15 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 114.3127 100.1791 114.7703 114.6277 123.4284 111.2308 107.4563 107.2679 113.1632 107.8921 109.6738 120.0068 120.0012 119.992 119.5698 120.16 120.2484 123.3976 116.675 119.8922 126.0155 121.0951 112.8893 120.0048 121.5252 118.4638 119.999 120.7166 119.2844 119.687 121.3596 118.9522 119.9516 120.4968 119.5506 120.1797 119.9117 119.907 120.1151 119.9447 119.9401 120.0015 120.0196 119.9786 120.0055 119.9996 119.9949 119.9972 120.0005 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 29 29 2 2 2 9 9 9 2 2 5 5 1 1 4 4 19 19 5 5 11 11 5 5 10 10 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 12 12 24 24 10 10 26 26 11 11 27 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 8 8 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 4 6 19 7 13 5 9 1 6 19 1 6 19 3 7 3 7 10 11 10 11 10 11 16 20 16 20 17 21 17 21 1 13 1 13 3 4 3 4 14 22 14 22 15 23 15 23 18 26 18 26 18 27 18 27 15 24 15 24 14 25 14 25 13 25 13 25 17 28 17 28 16 28 16 28 -42.5052 -166.8749 75.2643 23.9927 -158.172 103.9083 -104.5746 -168.5199 -47.4388 74.0893 42.7751 163.8562 -74.6157 12.4719 -167.4899 161.2167 -18.745 33.1663 -146.8058 -90.0247 90.0032 149.4548 -30.5172 -179.9822 0.9422 -0.0102 -179.0857 179.9916 -0.0202 0.0195 -179.9922 0.76 -177.0089 179.0639 1.2951 175.9596 -4.0765 -2.3428 177.6211 -0.411 179.983 177.8813 -1.7247 -179.2758 1.1024 -1.3603 179.0179 -0.0029 -179.7803 179.1007 -0.6767 -0.0158 179.9706 179.9958 -0.0178 -0.4071 -179.9496 179.2084 -0.3342 0.5459 -179.5695 -179.8287 0.0558 0.3408 -179.5438 179.8834 -0.0012 0.0066 -179.9414 179.7841 -0.1639 0.0027 179.9507 -179.9837 -0.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7667 LenP2D= 25618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00654 0.01018 0.01551 0.01632 0.01818 0.01921 0.02103 0.02117 0.02131 0.02145 0.02151 0.02153 0.02154 0.02155 0.02157 0.02158 0.02159 0.02161 0.02174 0.02195 0.02273 0.02373 0.04989 0.05717 0.06634 0.09001 0.13744 0.15872 0.15973 0.16000 0.16002 0.16003 0.16017 0.16038 0.16047 0.17141 0.18473 0.19625 0.21271 0.21943 0.22038 0.22093 0.22589 0.23377 0.24025 0.24614 0.25734 0.26600 0.27811 0.29991 0.32059 0.33875 0.34082 0.35155 0.35199 0.35226 0.35246 0.35257 0.35266 0.35272 0.35310 0.35600 0.37020 0.39601 0.40976 0.42137 0.42325 0.42839 0.45413 0.45489 0.46192 0.46436 0.46453 0.46489 0.46700 0.47416 0.49015 0.50113 0.54474 0.86898 RFO step: Lambda=-1.02974981D-08. 1 2 0.00047335 0.00000012 0.00000010 0.00000007 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 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 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 2.81811 2.66859 2.73568 1.92077 2.42093 2.79729 2.63165 2.85105 2.10314 2.67550 2.66954 2.68710 2.79233 2.67556 2.66306 2.66363 2.06920 2.67010 2.07291 2.66143 2.06899 2.66798 2.06685 2.68127 2.06807 2.07001 2.67589 2.06991 2.67061 2.06966 2.07072 2.01838 1.75078 1.99131 2.00779 2.14653 1.86096 1.88225 1.88008 1.97860 1.91792 1.93943 2.10151 2.08699 2.09425 2.08452 2.08581 2.11196 2.11733 2.05524 2.10955 2.07525 2.21425 1.99296 2.09243 2.08484 2.10587 2.09681 2.09154 2.09484 2.09511 2.06122 2.12672 2.07559 2.08217 2.12540 2.09044 2.09725 2.09546 2.10953 2.08129 2.09234 2.09684 2.09328 2.09305 2.09210 2.09422 2.09686 2.09393 2.09446 2.09479 -0.82091 -2.95141 1.23706 0.45740 -2.73350 -2.76663 -0.14638 -2.85674 -0.78827 1.39356 0.85288 2.92134 -1.18002 0.18449 -2.99530 2.75323 -0.42656 1.19634 -1.91353 -0.85979 2.31353 -3.02999 0.14333 -3.10740 0.04307 0.00233 -3.13038 3.10836 -0.03503 -0.00164 3.13816 0.02169 -3.06907 3.11842 0.02767 3.04618 -0.05362 -0.04987 3.13352 -0.01263 -3.13639 3.08338 -0.04038 -3.11442 0.03377 -0.02191 3.12628 -0.00089 -3.13874 3.13171 -0.00613 -0.00050 3.13961 -3.14029 -0.00018 -0.00752 -3.14038 3.11556 -0.01730 0.00136 -3.13350 3.13618 0.00132 0.01333 -3.13504 -3.13699 -0.00217 -0.00124 -3.13927 3.13660 -0.00143 0.00194 3.13996 -3.13817 -0.00015 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 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-0.00045 -0.00037 -0.00045 -0.00039 -0.00046 -0.00007 -0.00011 0.00000 -0.00004 0.00006 0.00008 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00010 -0.00014 -0.00008 -0.00012 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00007 -0.00001 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 0.00010 0.00009 0.00004 0.00019 0.00034 -0.00002 -0.00006 -0.00002 -0.00015 -0.00019 -0.00014 -0.00022 -0.00011 -0.00007 0.00004 -0.00028 -0.00028 -0.00027 -0.00026 -0.00031 -0.00031 -0.00002 -0.00004 -0.00003 -0.00004 0.00008 0.00000 0.00008 0.00000 -0.00019 -0.00014 -0.00006 -0.00001 0.00024 0.00011 0.00011 -0.00002 -0.00003 -0.00003 0.00010 0.00010 0.00010 0.00006 0.00005 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00009 -0.00002 -0.00001 0.00005 0.00003 0.00003 0.00002 0.00003 -0.00006 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00005 0.00009 -0.00002 0.00002 0.00009 -0.00004 0.00006 -0.00003 -0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00001 0.00013 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00013 0.00013 0.00012 0.00008 0.00002 0.00024 -0.00012 -0.00016 -0.00010 -0.00031 -0.00035 -0.00029 -0.00010 0.00005 0.00008 0.00024 -0.00067 -0.00074 -0.00064 -0.00071 -0.00070 -0.00077 -0.00010 -0.00015 -0.00003 -0.00008 0.00014 0.00008 0.00007 0.00001 -0.00016 -0.00012 -0.00005 -0.00001 0.00014 -0.00003 0.00002 -0.00014 -0.00002 -0.00001 0.00009 0.00010 0.00008 0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00006 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00002 2.81820 2.66855 2.73574 1.92074 2.42089 2.79730 2.63166 2.85103 2.10313 2.67549 2.66957 2.68708 2.79230 2.67557 2.66307 2.66364 2.06919 2.67009 2.07290 2.66140 2.06899 2.66796 2.06686 2.68129 2.06807 2.07001 2.67587 2.06991 2.67062 2.06966 2.07072 2.01842 1.75083 1.99130 2.00777 2.14666 1.86095 1.88221 1.88006 1.97863 1.91793 1.93945 2.10158 2.08694 2.09423 2.08452 2.08581 2.11197 2.11736 2.05521 2.10955 2.07523 2.21427 1.99296 2.09244 2.08485 2.10586 2.09682 2.09154 2.09482 2.09511 2.06124 2.12669 2.07560 2.08214 2.12543 2.09045 2.09725 2.09545 2.10952 2.08133 2.09231 2.09685 2.09327 2.09306 2.09210 2.09422 2.09687 2.09392 2.09446 2.09479 -0.82077 -2.95128 1.23720 0.45752 -2.73341 -2.76661 -0.14614 -2.85686 -0.78844 1.39346 0.85257 2.92099 -1.18030 0.18438 -2.99525 2.75331 -0.42633 1.19567 -1.91427 -0.86043 2.31282 -3.03069 0.14256 -3.10750 0.04292 0.00231 -3.13046 3.10850 -0.03494 -0.00157 3.13817 0.02153 -3.06919 3.11837 0.02765 3.04631 -0.05365 -0.04984 3.13338 -0.01265 -3.13640 3.08347 -0.04028 -3.11435 0.03380 -0.02186 3.12629 -0.00091 -3.13876 3.13175 -0.00610 -0.00056 3.13961 -3.14030 -0.00012 -0.00749 -3.14036 3.11557 -0.01730 0.00132 -3.13352 3.13618 0.00134 0.01334 -3.13505 -3.13697 -0.00217 -0.00122 -3.13927 3.13663 -0.00142 0.00196 3.14001 -3.13821 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.002296 0.000473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392424e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 8 4 29 9 5 9 6 19 10 11 8 9 12 13 16 20 17 21 14 22 15 23 15 24 25 18 26 18 27 28 1.4913 1.4122 1.4477 1.0164 1.2811 1.4803 1.3926 1.5087 1.1129 1.4158 1.4127 1.4219 1.4776 1.4158 1.4092 1.4095 1.095 1.413 1.0969 1.4084 1.0949 1.4118 1.0937 1.4189 1.0944 1.0954 1.416 1.0953 1.4132 1.0952 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 2 2 5 1 1 1 4 4 6 5 5 10 8 8 9 1 1 7 3 3 4 6 6 16 6 6 17 7 7 14 8 8 15 12 12 15 13 13 14 10 10 18 11 11 18 16 16 17 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 29 5 9 9 4 6 19 6 19 19 10 11 11 9 12 12 7 13 13 4 7 7 16 20 20 17 21 21 14 22 22 15 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 115.6447 100.3123 114.0938 115.0376 122.987 106.6254 107.8449 107.7205 113.3651 109.8886 111.121 120.4078 119.5757 119.9916 119.4343 119.5081 121.0066 121.314 117.7563 120.8683 118.9028 126.8674 114.188 119.8876 119.4527 120.6577 120.1384 119.8362 120.0253 120.0408 118.099 121.852 118.9227 119.2996 121.7766 119.7737 120.1636 120.0609 120.8674 119.2492 119.8823 120.1404 119.9363 119.9229 119.8685 119.99 120.1414 119.9734 120.0035 120.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 29 29 2 2 2 9 9 9 2 2 5 5 1 1 4 4 19 19 5 5 11 11 5 5 10 10 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 12 12 24 24 10 10 26 26 11 11 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 8 8 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 4 6 19 7 13 5 9 1 6 19 1 6 19 3 7 3 7 10 11 10 11 10 11 16 20 16 20 17 21 17 21 1 13 1 13 3 4 3 4 14 22 14 22 15 23 15 23 18 26 18 26 18 27 18 27 15 24 15 24 14 25 14 25 13 25 13 25 17 28 17 28 16 28 16 -47.0344 -169.1033 70.8786 26.2073 -156.6178 -158.5162 -8.3868 -163.679 -45.1647 79.8449 48.8662 167.3805 -67.6099 10.5703 -171.6182 157.7483 -24.4402 68.5453 -109.6371 -49.2622 132.5554 -173.6056 8.212 -178.0411 2.4678 0.1337 -179.3574 178.0961 -2.0069 -0.0939 179.8031 1.2426 -175.8447 178.6724 1.5851 174.533 -3.0721 -2.8573 179.5376 -0.7237 -179.7021 176.6647 -2.3137 -178.4434 1.9347 -1.2552 179.1229 -0.0513 -179.8363 179.4337 -0.3514 -0.0285 179.8867 -179.9253 -0.0102 -0.4307 -179.9303 178.5083 -0.9913 0.0779 -179.5366 179.6901 0.0755 0.7636 -179.6243 -179.7363 -0.1241 -0.0712 -179.8668 179.7139 -0.0818 0.111 179.9066 -179.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656036 0.000000 4.108605 2.702709 0.000000 2.389793 1.404780 2.313906 0.000000 1.439290 2.410231 3.621000 1.456473 0.000000 2.379961 2.851316 4.791707 2.478078 1.512228 0.000000 2.436952 3.644942 2.357083 2.374708 2.783496 4.202156 0.000000 1.369513 4.094833 3.601251 2.703015 2.360130 3.630594 1.398237 0.000000 2.885028 2.335978 1.225084 1.370636 2.489869 3.764658 1.478057 2.485852 0.000000 2.746934 3.804400 5.515676 3.316219 2.518442 1.394931 4.758967 4.023849 4.481608 0.000000 3.619097 3.151421 5.530706 3.315967 2.518377 1.394936 5.273831 4.815960 4.649675 2.415998 0.000000 3.698619 4.812648 2.819829 3.670605 4.165690 5.598294 1.397968 2.423534 2.494141 6.110846 6.651780 0.000000 2.353635 5.489106 4.770376 4.098385 3.607465 4.731271 2.418275 1.395665 3.767478 4.935805 5.920540 2.796289 0.000000 4.159443 6.040255 4.212188 4.788939 4.973389 6.362452 2.415340 2.791590 3.771348 6.744377 7.483499 1.395441 2.417424 0.000000 3.639136 6.321905 5.012983 4.959363 4.751527 6.001481 2.789069 2.416087 4.266511 6.245604 7.171309 2.418700 1.394874 1.394911 0.000000 4.106128 4.755726 6.746145 4.550514 3.801727 2.416117 6.147419 5.404877 5.782888 1.394894 2.789777 7.499786 6.245509 8.124785 7.576658 0.000000 4.734175 4.251362 6.758358 4.550257 3.801662 2.416071 6.554069 6.017861 5.914023 2.789670 1.394916 7.946698 7.049618 8.748030 8.356191 2.415895 0.000000 4.928885 4.941368 7.289488 5.055781 4.302132 2.789904 6.924223 6.262951 6.394306 2.415985 2.416074 8.315686 7.188476 9.029563 8.533185 1.394825 1.394849 0.000000 2.053733 2.768760 3.909460 2.076542 1.098802 2.147796 3.085938 2.723618 2.874946 3.367143 2.651591 4.342903 3.837543 5.105637 4.901026 4.525458 4.021604 4.785170 0.000000 2.474962 4.170112 5.374781 3.400535 2.746239 2.170505 4.379449 3.580194 4.322288 1.086459 3.410574 5.638113 4.354106 6.158996 5.614620 2.137919 3.875774 3.389900 3.724497 0.000000 3.992410 3.042902 5.396088 3.392317 2.732058 2.162242 5.318133 5.019114 4.620047 3.405574 1.086681 6.630555 6.154632 7.517998 7.314548 3.876397 2.146995 3.395952 2.463798 4.318901 0.000000 4.600842 4.989964 2.555877 4.070129 4.840338 6.265627 2.171472 3.416415 2.730516 6.840927 7.233555 1.086391 3.882468 2.143648 3.395292 8.209852 8.539727 8.970281 4.987512 6.413477 7.131243 0.000000 2.578125 6.096275 5.725591 4.731322 3.953338 4.819515 3.406886 2.160610 4.643835 4.860835 5.986390 3.882954 1.086714 3.398773 2.149839 6.052812 6.988995 7.017560 4.175151 4.272722 6.315246 4.969048 0.000000 5.245431 6.956139 4.881966 5.765433 6.033850 7.437757 3.400336 3.877781 4.645402 7.816971 8.543113 2.153777 3.400711 1.086196 2.153250 9.195195 9.819932 10.110133 6.126518 7.205998 8.539575 2.463013 4.292947 0.000000 4.505963 7.387339 6.079447 6.015891 5.707202 6.883889 3.875339 3.400331 5.352677 7.042049 8.053122 3.402086 2.153684 2.153668 1.086276 8.322044 9.193423 9.312418 5.821916 6.366810 8.219468 4.287866 2.473066 2.478635 0.000000 4.747916 5.634840 7.450818 5.356371 4.671463 3.400512 6.773871 5.981111 6.499707 2.154392 3.875921 8.070279 6.691108 8.609724 7.997428 1.086148 3.400042 2.153894 5.470927 2.456167 4.962534 8.802069 6.417084 9.657820 8.671946 0.000000 5.693045 4.866653 7.471418 5.356608 4.671180 3.400317 7.421052 6.944107 6.706866 3.875780 2.154168 8.798148 7.985722 9.634510 9.275531 3.400114 1.086110 2.154058 4.718703 4.961853 2.469520 9.343920 7.929425 10.695560 10.115796 4.296899 0.000000 5.979694 5.912908 8.311912 6.109623 5.388165 3.875937 7.996444 7.319362 7.449347 3.400162 3.400249 9.384947 8.202935 10.085819 9.557813 2.154032 2.154073 1.086034 5.850301 4.282545 4.290827 10.035623 7.974238 11.166005 10.307581 2.480573 2.480875 0.000000 3.945507 0.972496 3.073086 1.844457 2.838332 2.948894 4.066922 4.465357 2.771635 3.585031 3.336824 5.234699 5.844472 6.450696 6.706773 4.409748 4.210298 4.677899 3.455007 3.900235 3.487221 5.405792 6.411531 7.367556 7.763103 5.183963 4.881827 5.587503 0.000000 0.9498337 0.2677922 0.2222514 -10.00442 -9.97775 -9.92766 -9.92207 -9.91680 -9.91675 -9.91538 -9.91479 -9.91469 -9.91415 -9.91370 -9.91187 -9.90750 -1.05076 -1.01915 -0.96270 -0.83012 -0.80668 -0.79593 -0.73376 -0.70210 -0.69469 -0.68791 -0.64313 -0.60786 -0.57055 -0.55902 -0.55455 -0.53053 -0.52970 -0.49900 -0.49059 -0.45783 -0.44738 -0.43537 -0.41682 -0.41488 -0.40054 -0.39956 -0.39406 -0.38761 -0.37580 -0.36425 -0.35434 -0.34423 -0.34244 -0.33281 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85932 0.94306 0.91184 1.01786 1.13584 1.30513 0.18702 0.31913 0.43741 1.13248 0.85919 0.96577 0.93896 1.17897 1.07137 1.15018 0.36304 0.33600 0.34939 1.13246 0.85922 0.97252 0.84120 1.26719 1.11000 1.02625 0.40732 0.24306 0.35611 1.15926 0.83085 0.83700 0.69601 0.94801 0.88152 1.21825 0.12579 0.08340 0.38837 1.17439 0.81389 0.75041 0.62831 0.88883 0.72316 0.94778 0.05611 0.02810 0.18044 1.17430 0.81389 0.75390 0.37361 0.89114 0.84862 0.88715 -0.18486 0.09229 -0.09212 1.17422 0.81388 0.74977 0.43475 0.93441 0.89811 0.83255 -0.07048 -0.07735 0.24690 1.17433 0.81380 0.77444 0.27138 0.77903 0.97967 0.82349 -0.00657 -0.03562 0.17538 1.17437 0.81394 0.79183 0.12656 0.87035 0.91237 0.77558 0.08985 0.09903 0.15484 1.17435 0.81397 0.75320 0.54430 0.94642 0.81405 0.87356 0.09954 0.18218 0.17905 1.17435 0.81401 0.75406 0.53854 0.93003 0.82150 0.88307 0.04123 0.22148 0.22300 1.17437 0.81399 0.75578 0.55506 0.92083 0.96197 0.74141 0.07379 0.13316 0.21059 1.17430 0.81406 0.74986 0.53299 0.92737 0.93504 0.78887 0.04641 0.17895 0.24304 1.17435 0.81414 0.75310 0.51885 0.94799 0.91425 0.77294 0.15798 -0.05472 0.24238 1.17440 0.81411 0.75953 0.50612 0.92853 0.94270 0.74660 0.02353 0.07678 0.23267 1.17437 0.81410 0.75581 0.50953 0.92366 0.81987 0.88332 -0.03189 0.21457 0.16752 1.17437 0.81411 0.75551 0.50921 0.93558 0.81627 0.87599 0.07403 0.16870 0.11185 1.17439 0.81412 0.75762 0.51913 0.94788 0.80864 0.86517 0.13526 0.15281 0.06151 0.52039 0.22345 0.51640 0.21774 0.51885 0.22894 0.51315 0.20846 0.51526 0.22487 0.51941 0.24193 0.51937 0.24121 0.51988 0.24346 0.51977 0.24272 0.51994 0.24130 0.49058 0.12774 -2.1783 -3.0598 0.1088 3.7576 -84.6470 -111.9394 -100.1031 -9.8358 -2.9149 -1.9407 14.2495 -13.0429 -1.2066 -9.8358 -2.9149 -1.9407 -2.9723 -47.1250 0.5526 -5.7435 -21.0280 0.5093 -18.5808 6.6839 6.4284 7.6636 -4225.1416 -1290.3103 -301.4924 -19.6796 9.7064 -115.1693 17.9045 3.3907 -7.3840 -1006.3829 -893.7764 -242.9755 -44.3588 -47.2660 11.4885 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694930 0.000000 4.157606 2.640815 0.000000 2.382913 1.447659 2.303296 0.000000 1.491281 2.456929 3.649209 1.480262 0.000000 2.424679 2.865365 4.796644 2.497756 1.508712 0.000000 2.470500 3.721715 2.469028 2.410196 2.858932 4.276656 0.000000 1.412156 4.190102 3.712720 2.748024 2.457832 3.721802 1.421950 0.000000 2.883284 2.396143 1.281102 1.392612 2.524921 3.806266 1.477635 2.504084 0.000000 3.071305 3.231629 5.169010 3.013531 2.538322 1.415815 4.831501 4.319156 4.289515 0.000000 3.433374 3.786829 5.890855 3.662668 2.525019 1.412661 5.370737 4.733115 4.940638 2.449428 0.000000 3.753297 4.907321 2.982097 3.726199 4.257325 5.690450 1.415846 2.451491 2.518624 6.214921 6.754167 0.000000 2.415304 5.598596 4.919453 4.155959 3.715555 4.834586 2.462538 1.409230 3.803650 5.385806 5.713139 2.842638 0.000000 4.232936 6.150486 4.385240 4.854860 5.085121 6.473942 2.446348 2.821377 3.805227 7.002915 7.473222 1.408370 2.462103 0.000000 3.706336 6.431708 5.177239 5.018516 4.861829 6.109996 2.821759 2.429746 4.297836 6.643044 7.021133 2.445666 1.411835 1.418865 0.000000 4.341645 4.334585 6.487660 4.366964 3.830123 2.445438 6.236803 5.652613 5.674067 1.409533 2.824337 7.618493 6.620980 8.368284 7.925372 0.000000 4.609363 4.766328 7.079837 4.841805 3.825973 2.448762 6.667392 5.979166 6.184943 2.829824 1.412958 8.068454 6.894018 8.769685 8.248925 2.449871 0.000000 4.977492 4.994790 7.336730 5.125868 4.334308 2.826046 7.034579 6.365999 6.492494 2.448730 2.445924 8.445014 7.288693 9.165269 8.648902 1.416019 1.413227 0.000000 2.114918 2.890641 3.930417 2.133233 1.112933 2.173687 3.128535 2.796388 2.894398 3.462097 2.618939 4.396346 3.926504 5.181939 4.985454 4.618103 4.029489 4.845024 0.000000 3.020527 3.145606 4.671957 2.782153 2.740428 2.174409 4.402290 4.034833 3.861452 1.094973 3.437527 5.706638 5.108271 6.515855 6.253756 2.181682 3.924718 3.445286 3.815251 0.000000 3.651103 4.108886 6.007208 3.935882 2.727297 2.177337 5.404241 4.792684 5.064521 3.442523 1.096934 6.711987 5.706996 7.389259 6.951061 3.921265 2.179638 3.440543 2.350343 4.340887 0.000000 4.626046 5.024727 2.666595 4.077808 4.884459 6.310275 2.159531 3.432414 2.709810 6.798488 7.387358 1.094861 3.936971 2.193103 3.451315 8.204252 8.702364 9.061433 4.995255 6.241679 7.339938 0.000000 2.619158 6.183278 5.854824 4.766987 4.036676 4.899630 3.446438 2.165813 4.667959 5.420732 5.631886 3.936218 1.093732 3.462345 2.194509 6.511726 6.692551 7.080125 4.251105 5.263439 5.644087 5.030338 0.000000 5.327177 7.074127 5.069433 5.840604 6.152004 7.556412 3.439490 3.915714 4.690099 8.071298 8.550500 2.174870 3.450370 1.094375 2.183222 9.440170 9.857013 10.255268 6.206922 7.545880 8.434872 2.536151 4.366094 0.000000 4.581729 7.506011 6.255542 6.082645 5.825402 7.001273 3.917160 3.420831 5.393033 7.515716 7.844424 3.437338 2.168981 2.182150 1.095403 8.739582 9.027786 9.429915 5.916452 7.144962 7.748622 4.360615 2.523160 2.512812 0.000000 5.089397 4.979834 7.017790 5.055710 4.710388 3.438389 6.863593 6.322500 6.286103 2.174288 3.919679 8.196166 7.246357 8.936237 8.508116 1.095348 3.441655 2.179981 5.589073 2.514506 5.016606 8.749999 7.133046 9.982865 9.299539 0.000000 5.487999 5.634711 7.966270 5.769655 4.701356 3.440535 7.544235 6.831169 7.086794 3.925036 2.177836 8.923893 7.681101 9.591021 9.033425 3.443461 1.095215 2.179703 4.708742 5.019915 2.509287 9.562265 7.420384 10.669836 9.771856 4.347811 0.000000 6.033515 5.977024 8.370380 6.191500 5.430055 3.921824 8.116447 7.427602 7.561074 3.440622 3.439403 9.524241 8.304601 10.228509 9.676662 2.181204 2.178897 1.095780 5.919834 4.350891 4.346585 10.138966 8.035286 11.318554 10.426170 2.510365 2.511441 0.000000 4.294567 1.016429 1.972408 1.911978 3.214219 3.840228 3.708177 4.494168 2.240399 4.141353 4.781118 4.677603 5.884672 6.021102 6.521668 5.258159 5.778729 5.983031 3.560098 3.878703 5.026060 4.577294 6.606161 6.844509 7.615501 5.812803 6.630051 6.945667 0.000000 0.9082636 0.2581645 0.2177733 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7647 LenP2D= 25416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.06D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.074500384789 -818.882148851281 0.192351533508 -819.317120324492 -0.434971473212 -819.384594337356 -0.067474012863 -819.400340151962 -0.015745814606 -819.403657960008 -0.003317808047 -819.403902728641 -0.000244768633 -819.403918621417 -0.000015892776 -819.403921991059 -0.000003369641 -819.404022652203 -0.000100661145 -819.404022647059 0.000000005145 -819.404022956314 -0.000000309255 -819.404023012817 -0.000000056503 -819.404023049347 -0.000000036529 -819.404023051365 -0.000000002019 -819.404023051469 -0.000000000104 -819.404023051499 -0.000000000030 -819.404023051508 -0.000000000009 -819.404023052 18 8.167358454737e+02 -4.418997519038e+03 1.529596263608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57007718e-01 -1.20383711e+00 4.28092042e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 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 -0.014909266 -0.005904737 0.007635343 -0.013053257 0.011249278 -0.011668966 0.012376180 0.054297008 0.014320126 0.002966356 -0.006166491 0.011608362 -0.018866088 -0.005242990 -0.016607634 0.013863566 0.004000995 -0.001818413 -0.007801799 0.005092684 -0.000215327 0.022658358 -0.014264933 -0.000214644 0.016738116 -0.035345157 -0.011782062 0.004069346 -0.005138207 0.012992413 -0.000474939 0.005209849 -0.009801070 0.010028776 0.000755827 0.000005254 -0.000290502 -0.014701114 -0.001708887 0.012689722 0.006186029 0.001046337 0.001596311 -0.008736471 -0.000035300 -0.002800933 -0.005173832 0.007620720 -0.007511116 0.004782970 -0.006735439 -0.012714924 -0.002478941 0.002700388 -0.000020680 0.000618143 -0.011148208 0.006814284 -0.001637869 -0.000250538 0.003236772 0.003547591 -0.004297240 -0.003848634 0.007299928 0.001114776 -0.005263680 -0.003305850 -0.000904993 0.005933016 0.000859591 0.000077739 0.002730364 -0.005455592 -0.000685088 -0.001286405 -0.003766261 0.004903895 -0.004335606 0.002485551 -0.003771155 -0.006531854 -0.001319396 0.001191676 -0.015991485 0.012252396 0.016427936 0.054297008 0.010777238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.426209385697 -819.426230205330 -0.000020819633 -819.426230112944 0.000000092386 -819.426230274084 -0.000000161140 -819.426230297929 -0.000000023846 -819.426230308189 -0.000000010260 -819.426230308368 -0.000000000179 -819.426230308379 -0.000000000010 -819.426230308400 -0.000000000021 -819.426230308 9 8.155181587832e+02 -4.379692629382e+03 1.510714398779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814948 -18.814571 -18.757018 -14.090776 -10.024902 -10.017627 -9.986954 -9.937880 -9.928558 -9.928493 -9.925607 -9.923341 -9.919800 -9.919766 -9.917735 -9.916597 -9.915555 -9.915147 -1.027177 -0.990724 -0.943481 -0.821258 -0.801132 -0.786528 -0.727856 -0.703412 -0.686995 -0.684675 -0.637392 -0.603938 -0.563083 -0.562310 -0.549825 -0.534136 -0.513913 -0.487373 -0.476105 -0.465044 -0.442740 -0.430945 -0.418585 -0.406642 -0.401909 -0.397406 -0.383811 -0.383348 -0.373913 -0.366543 -0.354845 -0.342914 -0.337504 -0.330045 -0.320385 -0.312369 -0.307373 -0.300963 -0.293403 -0.245498 -0.242120 -0.236470 -0.232096 -0.221230 -0.199905 -0.090664 -0.060308 -0.049513 -0.044988 -0.013838 -0.000059 0.053893 0.082811 0.085327 0.090062 0.093105 0.103078 0.113935 0.117639 0.124380 0.125287 0.130244 0.138636 0.149666 0.151352 0.160078 0.161812 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85923 0.95090 0.92096 0.99169 1.10455 1.31343 0.20815 0.31906 0.45918 1.13256 0.85914 0.96705 0.95125 1.08886 0.93496 1.33908 0.37687 0.22835 0.50628 1.13253 0.85919 0.97001 0.87636 1.26623 1.04189 1.06269 0.46677 0.26689 0.37503 1.15939 0.83076 0.84155 0.74322 0.93450 0.92712 1.13288 0.10170 0.18562 0.31393 1.17450 0.81388 0.75101 0.66745 0.88530 0.71743 0.91352 0.05806 0.05453 0.16955 1.17433 0.81396 0.75595 0.37507 0.87592 0.80759 0.92619 -0.17802 0.17577 -0.27373 1.17425 0.81393 0.74797 0.44072 0.92605 0.88162 0.83682 -0.08665 -0.08385 0.21393 1.17443 0.81382 0.77283 0.33692 0.76266 0.95038 0.82289 -0.00411 -0.02807 0.16571 1.17444 0.81395 0.78811 0.18891 0.84944 0.87536 0.79432 0.04812 0.09177 0.15732 1.17439 0.81400 0.75570 0.55564 0.92800 0.75688 0.92528 0.09216 0.19567 0.12765 1.17439 0.81404 0.75358 0.56536 0.91659 0.76774 0.92726 0.08714 0.24344 0.19474 1.17440 0.81401 0.75548 0.56843 0.90967 0.93695 0.75870 0.07038 0.14251 0.21024 1.17434 0.81409 0.75023 0.54794 0.91783 0.91807 0.79482 0.04106 0.17168 0.23778 1.17439 0.81418 0.75253 0.53389 0.94257 0.89044 0.78089 0.15259 -0.01836 0.22004 1.17444 0.81414 0.75954 0.52356 0.91859 0.91835 0.75600 0.02365 0.08715 0.22106 1.17441 0.81414 0.75588 0.52451 0.90818 0.76628 0.93174 -0.00822 0.23538 0.12759 1.17441 0.81415 0.75537 0.52282 0.91522 0.76705 0.92437 0.06804 0.22216 0.06157 1.17444 0.81416 0.75790 0.53375 0.93185 0.75820 0.90647 0.14000 0.22893 -0.01635 0.51313 0.24192 0.51320 0.23566 0.51539 0.25356 0.50983 0.21746 0.51039 0.23012 0.51472 0.24884 0.51485 0.24939 0.51547 0.25434 0.51566 0.25369 0.51547 0.25239 0.45825 0.15947 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 O O O 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 -0.259561 -0.384390 -0.317599 -0.170671 -0.205240 0.546965 0.135194 0.232534 0.218254 -0.325360 -0.444283 -0.340768 -0.367849 -0.243141 -0.196486 -0.229905 -0.225160 -0.229338 0.244951 0.251135 0.231053 0.272710 0.259488 0.236445 0.235763 0.230193 0.230648 0.232136 0.382282 0.00000 -1.49059230e-01 -8.97569671e-01 -7.16105607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3789 -2.2814 -1.8202 2.9430 -85.4104 -108.2387 -100.0428 -4.1789 -2.1336 -2.6598 12.4869 -10.3414 -2.1455 -4.1789 -2.1336 -2.6598 12.1641 -3.8845 -16.0154 16.1146 -40.9424 -13.9217 -25.2456 0.9693 -14.1066 6.7708 -4311.6830 -1070.8534 -459.1622 35.0641 6.5046 -119.3892 -117.7173 10.7968 -155.4156 -1054.8082 -906.7396 -274.1894 -53.2393 -48.8655 2.9700 0 -819.4262303 4.041E-9 1.244E-5 9.2836963,-7.6885945,-1.5951018,-3.1068827,-1.5862893,-1.9774754 C01 [X(C14H11N1O3)] -0.1490592 -0.8975697 -0.7161056 @ 0.000021811 -0.000017078 0.000005645 0.000005169 0.000030153 0.000011594 -0.000014450 -0.000033149 -0.000017745 0.000016568 -0.000023824 -0.000010185 -0.000028751 0.000022148 -0.000020335 0.000020535 -0.000010489 0.000040307 -0.000008523 -0.000004766 0.000004190 -0.000012149 0.000008366 -0.000002280 0.000019366 0.000030779 0.000031777 0.000001096 0.000000144 -0.000009337 -0.000013133 -0.000002745 -0.000014624 0.000006631 -0.000005564 -0.000002753 0.000013381 0.000000049 -0.000005159 -0.000002489 0.000017351 0.000006533 -0.000013732 -0.000012933 -0.000003259 -0.000014149 -0.000002441 -0.000008936 0.000009803 0.000008808 -0.000009736 0.000002070 -0.000001771 0.000011527 0.000001890 -0.000000542 0.000001696 -0.000004182 -0.000003678 -0.000003679 0.000000287 0.000002099 0.000000579 0.000002678 -0.000001311 0.000003305 -0.000003264 0.000001801 -0.000002021 0.000000065 -0.000000738 0.000001310 0.000002147 0.000003904 -0.000000301 0.000001743 -0.000001980 -0.000001674 0.000000906 0.000000965 -0.000001346 0.000000380 -0.000000702 -0.000003058 -0.000011704 -0.000002855 -0.000002036 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146846 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27436.inp" -scrdir="/scratch/" chk=000146846-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146846 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000035 0.070841 0.019650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.119535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.0338749850 202 476 202 63 63 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 29 29 29 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694930 0.000000 4.157606 2.640816 0.000000 2.382913 1.447658 2.303296 0.000000 1.491281 2.456928 3.649209 1.480262 0.000000 2.424679 2.865364 4.796644 2.497756 1.508712 0.000000 2.470499 3.721715 2.469027 2.410196 2.858931 4.276655 0.000000 1.412155 4.190102 3.712720 2.748024 2.457832 3.721801 1.421950 0.000000 2.883283 2.396143 1.281102 1.392611 2.524921 3.806265 1.477635 2.504085 0.000000 3.071306 3.231629 5.169011 3.013532 2.538323 1.415815 4.831501 4.319156 4.289515 0.000000 3.433374 3.786829 5.890856 3.662668 2.525020 1.412662 5.370736 4.733114 4.940638 2.449429 0.000000 3.753296 4.907321 2.982097 3.726199 4.257324 5.690450 1.415846 2.451492 2.518624 6.214921 6.754167 0.000000 2.415304 5.598596 4.919453 4.155959 3.715555 4.834586 2.462537 1.409230 3.803650 5.385807 5.713139 2.842638 0.000000 4.232935 6.150486 4.385240 4.854860 5.085120 6.473941 2.446347 2.821377 3.805227 7.002915 7.473221 1.408370 2.462102 0.000000 3.706335 6.431708 5.177239 5.018516 4.861828 6.109995 2.821759 2.429746 4.297836 6.643045 7.021133 2.445665 1.411834 1.418864 0.000000 4.341646 4.334585 6.487660 4.366964 3.830123 2.445438 6.236803 5.652613 5.674067 1.409533 2.824337 7.618493 6.620981 8.368284 7.925372 0.000000 4.609363 4.766327 7.079837 4.841805 3.825973 2.448762 6.667392 5.979165 6.184943 2.829824 1.412958 8.068453 6.894017 8.769684 8.248925 2.449870 0.000000 4.977492 4.994790 7.336731 5.125869 4.334309 2.826047 7.034579 6.365999 6.492494 2.448730 2.445925 8.445014 7.288693 9.165269 8.648902 1.416018 1.413227 0.000000 2.114918 2.890641 3.930417 2.133233 1.112933 2.173687 3.128535 2.796388 2.894398 3.462098 2.618938 4.396346 3.926504 5.181939 4.985454 4.618103 4.029488 4.845024 0.000000 3.020528 3.145605 4.671957 2.782154 2.740428 2.174409 4.402290 4.034833 3.861452 1.094973 3.437527 5.706638 5.108272 6.515855 6.253756 2.181682 3.924718 3.445286 3.815251 0.000000 3.651103 4.108886 6.007209 3.935883 2.727297 2.177337 5.404240 4.792684 5.064520 3.442524 1.096934 6.711987 5.706995 7.389258 6.951061 3.921266 2.179637 3.440543 2.350342 4.340888 0.000000 4.626046 5.024727 2.666595 4.077808 4.884458 6.310275 2.159531 3.432414 2.709811 6.798489 7.387358 1.094861 3.936970 2.193103 3.451315 8.204252 8.702364 9.061433 4.995256 6.241679 7.339938 0.000000 2.619158 6.183277 5.854824 4.766986 4.036675 4.899629 3.446437 2.165813 4.667959 5.420732 5.631885 3.936218 1.093732 3.462345 2.194509 6.511726 6.692550 7.080125 4.251105 5.263438 5.644087 5.030338 0.000000 5.327176 7.074127 5.069432 5.840603 6.152003 7.556412 3.439490 3.915715 4.690099 8.071298 8.550500 2.174870 3.450370 1.094375 2.183222 9.440170 9.857012 10.255268 6.206922 7.545879 8.434871 2.536151 4.366094 0.000000 4.581729 7.506010 6.255542 6.082644 5.825401 7.001273 3.917160 3.420831 5.393033 7.515716 7.844424 3.437337 2.168980 2.182150 1.095403 8.739582 9.027785 9.429915 5.916452 7.144962 7.748621 4.360615 2.523159 2.512813 0.000000 5.089398 4.979833 7.017791 5.055710 4.710388 3.438389 6.863593 6.322500 6.286103 2.174287 3.919680 8.196166 7.246358 8.936237 8.508117 1.095348 3.441655 2.179980 5.589073 2.514506 5.016606 8.749999 7.133046 9.982865 9.299539 0.000000 5.487999 5.634710 7.966270 5.769654 4.701356 3.440534 7.544234 6.831169 7.086793 3.925036 2.177836 8.923892 7.681100 9.591020 9.033425 3.443460 1.095214 2.179702 4.708741 5.019915 2.509286 9.562265 7.420383 10.669835 9.771856 4.347810 0.000000 6.033515 5.977023 8.370380 6.191500 5.430055 3.921824 8.116447 7.427601 7.561073 3.440622 3.439403 9.524241 8.304601 10.228509 9.676661 2.181204 2.178897 1.095779 5.919833 4.350891 4.346584 10.138965 8.035285 11.318553 10.426169 2.510365 2.511440 0.000000 4.294568 1.016430 1.972409 1.911978 3.214219 3.840228 3.708178 4.494169 2.240399 4.141354 4.781118 4.677604 5.884672 6.021103 6.521669 5.258159 5.778729 5.983032 3.560099 3.878703 5.026061 4.577295 6.606161 6.844509 7.615501 5.812803 6.630051 6.945667 0.000000 C14H11NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,6,7,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:29OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s5;;s1s7;s3s4s7;s6;s6;s7;s8;s12;s13s14;s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9082636 0.2581645 0.2177733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7647 LenP2D= 25416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.06D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.121121954480 -818.899654307036 0.221467647444 -819.327219935159 -0.427565628124 -819.379440315846 -0.052220380686 -819.417686783853 -0.038246468007 -819.425463661759 -0.007776877906 -819.426147830791 -0.000684169032 -819.426195087759 -0.000047256968 -819.426206528490 -0.000011440731 -819.426252318402 -0.000045789912 -819.426252188536 0.000000129866 -819.426252580576 -0.000000392040 -819.426252592635 -0.000000012059 -819.426252648825 -0.000000056191 -819.426252651789 -0.000000002964 -819.426252651914 -0.000000000125 -819.426252651905 0.000000000008 -819.426252651918 -0.000000000012 -819.426252652 18 8.155180925590e+02 -4.379692645774e+03 1.510714425578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 5.51D+02 9.56D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.57D+02 1.67D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 8.99D-01 9.92D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 5.37D-04 1.77D-03. 72 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.27D-07 3.66D-05. 14 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.56D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.85D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.585 -4.090 148.979 2.241 4.058 108.469 457.160 10.576 308.915 4.807 11.701 209.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.200S 2017-07-20T13:48:14.000+02:00 -18.81496 -18.81456 -18.75702 -14.09078 -10.02491 -10.01763 -9.98696 -9.93788 -9.92855 -9.92849 -9.92561 -9.92334 -9.91980 -9.91976 -9.91773 -9.91660 -9.91555 -9.91514 -1.02718 -0.99073 -0.94348 -0.82126 -0.80113 -0.78653 -0.72786 -0.70341 -0.68700 -0.68467 -0.63739 -0.60394 -0.56308 -0.56231 -0.54983 -0.53414 -0.51392 -0.48737 -0.47611 -0.46504 -0.44274 -0.43095 -0.41859 -0.40664 -0.40191 -0.39741 -0.38381 -0.38335 -0.37391 -0.36654 -0.35484 -0.34291 -0.33750 -0.33004 -0.32038 -0.31237 -0.30737 -0.30096 -0.29341 -0.24550 -0.24212 -0.23647 -0.23209 -0.22123 -0.19991 -0.09067 -0.06031 -0.04951 -0.04499 -0.01384 -0.00006 0.05389 0.08281 0.08533 0.09006 0.09311 0.10308 0.11395 0.11764 0.12438 0.12529 0.13024 0.13864 0.14966 0.15135 0.16008 0.16181 0.18140 0.19459 0.20518 0.21115 0.21618 0.22260 0.24451 0.24876 0.25278 0.26157 0.27018 0.27449 0.27583 0.28568 0.28925 0.29761 0.31053 0.31814 0.33157 0.33426 0.34401 0.34700 0.35028 0.35347 0.36118 0.36272 0.36999 0.37232 0.37765 0.38706 0.39053 0.40026 0.40725 0.41021 0.41318 0.42412 0.42953 0.43531 0.43769 0.44659 0.46974 0.47436 0.48625 0.49326 0.50767 0.52395 0.54613 0.57682 0.58961 0.59558 0.59969 0.60133 0.61719 0.61965 0.62746 0.65104 0.65488 0.68109 0.68762 0.70245 0.70726 0.75581 0.77191 0.78291 0.81454 0.83435 0.85300 0.87410 0.88838 0.90218 0.91038 0.91683 0.92311 0.94655 0.95335 0.96447 0.97561 0.99081 1.00903 1.01616 1.04915 1.07282 1.09810 1.10081 1.12106 1.13746 1.15565 1.18285 1.19127 1.24294 1.28549 1.28941 1.32280 1.44775 1.45734 1.51129 1.65884 1.68370 1.81385 22.25798 22.32913 22.48521 22.50703 22.54503 22.55605 22.56709 22.59027 22.64341 22.65468 22.66504 22.67609 22.76029 22.76954 31.46357 41.46936 41.53697 41.56123 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 O O O 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 -0.259510 -0.384397 -0.317599 -0.170591 -0.205339 0.546849 0.135273 0.232384 0.218259 -0.325221 -0.444319 -0.340781 -0.367791 -0.243128 -0.196497 -0.229916 -0.225124 -0.229349 0.244962 0.251126 0.231056 0.272699 0.259479 0.236446 0.235770 0.230200 0.230639 0.232142 0.382277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.259510 -0.002120 -0.317599 -0.170591 0.039623 0.546849 0.135273 0.232384 0.218259 -0.074095 -0.213264 -0.068082 -0.108312 -0.006682 0.039274 0.000285 0.005515 0.002793 0.00000 -1.53771644e-01 -1.09217354e+00 -3.52898566e-01 2.52584788e+02 -4.08985277e+00 1.48978901e+02 2.24060955e+00 4.05822894e+00 1.08468658e+02 -7.0791 -0.0005 0.0002 0.0006 5.2495 8.1183 22.2109 41.6736 67.2185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1451 41.6617 67.2118 95.9294 115.9906 188.8805 202.7293 235.6372 252.2888 270.4139 298.0709 324.0696 401.6856 408.4087 426.2271 470.6569 472.1443 495.7321 525.5814 555.8275 587.7974 614.6915 639.6040 658.5279 671.1048 699.4333 748.9964 762.7196 768.5876 775.4364 815.6219 852.4859 855.1416 879.7410 910.6867 927.9881 939.6672 964.8242 978.9898 992.2537 993.2348 1000.1801 1025.4532 1026.7978 1080.3770 1088.2405 1109.3821 1153.0586 1163.4401 1174.7583 1187.5283 1194.7159 1220.5780 1245.8989 1284.2940 1310.4975 1333.1970 1356.2479 1390.8363 1395.7509 1434.9217 1447.4901 1454.6032 1462.4806 1487.5407 1562.7886 1591.5936 1601.9497 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