Gaussian 09 GINC-KIMIK2027 CBGUSER 000208639 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.19069999999988 0 1 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-856.inp" -scrdir="/scratch/" chk=000208639.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 12 5 7 12 6 7 21 7 14 6 8 10 9 22 11 15 11 23 16 13 14 17 18 24 25 26 27 28 29 19 30 20 31 20 32 33 1.2104 1.4305 1.4416 1.4484 1.426 1.405 1.0068 1.3301 1.4048 1.4328 1.3886 1.3902 1.4035 1.0933 1.4199 1.4943 1.4047 1.0865 1.4945 1.4659 1.422 1.4167 1.4218 1.0998 1.099 1.0998 1.0976 1.1004 1.1004 1.3817 1.0941 1.3808 1.0905 1.4152 1.0878 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 7 7 2 2 6 3 3 5 2 2 3 5 5 9 8 8 11 6 6 11 9 9 10 1 1 2 12 12 14 4 4 13 9 9 9 24 24 25 11 11 11 27 27 28 13 13 19 14 14 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 12 12 7 21 21 14 6 8 8 5 10 10 3 4 4 9 22 22 11 15 15 11 23 23 10 16 16 2 13 13 14 17 17 13 18 18 24 25 26 25 26 26 27 28 29 28 29 29 19 30 30 20 31 31 20 32 32 19 33 33 108.0535 130.5444 121.402 108.6172 126.6355 124.7472 116.3034 107.1288 131.6411 121.23 108.2909 130.8666 120.8425 107.9095 125.0104 127.08 117.9875 120.0226 121.9899 120.8741 118.7387 120.3872 117.9777 121.1203 120.9021 121.0882 120.2164 118.6954 118.6737 128.9585 112.3678 122.3225 118.4434 119.2341 122.5939 117.7447 119.6614 111.4095 112.584 111.4232 106.8645 107.3935 106.8617 112.9006 111.273 111.2892 106.9713 106.967 107.1257 120.4464 118.4607 121.0929 119.6466 118.6246 121.7288 120.073 120.533 119.3941 120.9385 120.0432 119.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 7 7 12 12 5 5 12 12 5 5 7 7 7 7 21 21 6 6 21 21 14 14 7 7 2 2 8 8 2 2 6 6 3 3 5 5 5 5 22 22 8 8 15 15 8 8 8 11 11 11 6 6 23 23 9 9 9 10 10 10 1 1 2 2 12 12 17 17 12 12 14 14 4 4 13 13 13 13 30 30 14 14 31 31 17 17 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 7 7 7 7 12 12 12 12 6 6 6 6 7 7 7 7 7 7 14 14 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 6 8 3 4 3 4 1 13 1 13 5 10 5 10 2 4 2 4 2 3 13 18 3 10 3 10 9 22 9 22 11 23 11 23 11 15 11 15 10 16 10 16 24 25 26 24 25 26 9 16 9 16 27 28 29 27 28 29 14 17 14 17 4 18 4 18 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 0.0077 179.9933 -179.9828 0.0028 -0.0181 -179.9905 179.9735 0.0011 0.005 179.9976 -179.9844 0.0081 -0.0167 -179.9968 -179.9198 0.1001 0.0214 179.9931 179.9268 -0.1015 -0.0104 -179.9775 0.01 179.9967 0.0053 179.9878 -179.9821 0.0003 -179.984 0.0211 0.0 -179.9949 179.9772 -0.0298 -0.0007 179.9922 0.0002 -179.9787 179.995 0.0161 -0.0006 -179.9761 179.978 0.0024 -119.9368 0.1011 120.1451 60.0842 -179.8779 -59.8339 0.0008 179.9767 -179.9921 -0.0162 179.8503 -59.8512 59.5457 -0.1258 120.1727 -120.4304 179.9833 -0.0089 -0.0083 179.9994 -0.0005 -179.9869 179.9917 0.0053 179.9848 -0.0037 -0.0078 -179.9962 -179.9898 0.0069 -0.0028 179.994 0.0076 -179.9872 179.9958 0.0009 0.0026 179.9911 -179.994 -0.0055 -0.0051 -179.9937 179.9898 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9325 LenP2D= 30545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00838 0.00841 0.01137 0.01184 0.01258 0.01469 0.01476 0.01520 0.01564 0.01613 0.01647 0.01668 0.01779 0.01793 0.01804 0.01931 0.01952 0.01998 0.02010 0.02094 0.02112 0.02127 0.02135 0.02144 0.02150 0.02215 0.07155 0.07190 0.07190 0.07214 0.14702 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16074 0.16353 0.21337 0.22013 0.22590 0.23403 0.23949 0.24150 0.24574 0.25000 0.25000 0.25000 0.25000 0.25022 0.25217 0.25997 0.31010 0.32971 0.33638 0.33643 0.33662 0.33708 0.33728 0.33869 0.34065 0.34344 0.34448 0.34624 0.34642 0.34765 0.35071 0.35296 0.36141 0.36839 0.38602 0.39509 0.40179 0.41405 0.41983 0.42075 0.42164 0.42909 0.43850 0.44079 0.45503 0.46522 0.46561 0.47229 0.47710 0.49579 0.58266 0.80616 RFO step: Lambda=-2.41298292D-06. 1 2 0.00054529 0.00000061 0.00000036 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.39366 2.68709 2.68068 2.70451 2.66597 2.63107 1.92200 2.49592 2.65537 2.69089 2.65408 2.65279 2.67959 2.06330 2.71304 2.87044 2.68051 2.06919 2.86929 2.78514 2.72774 2.68696 2.69247 2.09255 2.08325 2.09252 2.08456 2.09188 2.09185 2.64932 2.06969 2.65046 2.06773 2.69444 2.06908 2.07081 1.90906 2.24842 2.12571 1.92433 2.22562 2.13323 2.00818 1.86060 2.30600 2.11659 1.87355 2.30032 2.10931 1.85724 2.21205 2.21389 2.06618 2.09532 2.12168 2.10220 2.08354 2.09745 2.06993 2.11740 2.09586 2.10216 2.09656 2.08447 2.10339 2.21612 1.96367 2.11298 2.07603 2.09417 2.14379 2.06872 2.07068 1.94881 1.93907 1.94890 1.88097 1.86132 1.88099 1.94465 1.94614 1.94621 1.88131 1.88136 1.86028 2.10207 2.05736 2.12375 2.10320 2.05511 2.12487 2.08951 2.09919 2.09449 2.10674 2.08799 2.08845 0.00008 -3.14154 -3.14157 0.00000 -0.00014 3.14151 3.14151 -0.00003 -0.00028 -3.14134 3.14126 0.00020 -0.00009 3.14151 -3.14126 0.00034 0.00014 -3.14150 3.14133 -0.00031 -0.00011 3.14154 0.00008 -3.14147 0.00001 -3.14159 -3.14157 0.00002 -3.14158 0.00003 -0.00002 -3.14159 3.14158 -0.00004 -0.00001 3.14156 0.00000 3.14149 3.14157 -0.00012 0.00001 3.14151 -3.14148 0.00001 -2.09960 0.00087 2.10142 1.04189 -3.14082 -1.04027 -0.00001 -3.14150 -3.14157 0.00012 3.14030 -1.03997 1.03727 -0.00139 2.10152 -2.10442 -3.14124 0.00037 -0.00022 3.14139 0.00009 -3.14154 -3.14152 0.00004 3.14154 -0.00001 -0.00004 -3.14159 3.14153 -0.00005 -0.00002 3.14158 0.00002 -3.14157 3.14157 -0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00013 0.00028 0.00047 -0.00043 0.00016 0.00003 -0.00009 -0.00018 0.00012 -0.00010 -0.00023 -0.00010 -0.00003 0.00006 -0.00009 -0.00013 -0.00002 -0.00004 -0.00012 0.00000 -0.00004 -0.00005 -0.00002 -0.00006 0.00000 -0.00006 -0.00003 -0.00005 -0.00005 0.00000 -0.00001 0.00005 -0.00006 -0.00015 -0.00003 0.00000 -0.00021 0.00026 -0.00004 -0.00008 0.00002 0.00006 0.00013 0.00007 -0.00014 0.00008 0.00013 -0.00006 -0.00007 0.00009 -0.00013 0.00005 0.00003 -0.00015 0.00011 -0.00006 -0.00006 0.00012 0.00002 -0.00008 0.00006 0.00000 0.00007 -0.00007 0.00008 -0.00025 0.00017 -0.00003 0.00011 -0.00008 -0.00009 -0.00001 0.00010 0.00000 0.00010 -0.00001 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0.00000 0.00002 0.00002 0.00004 0.00064 0.00076 0.00123 -0.00174 0.00026 0.00012 -0.00019 -0.00028 0.00029 -0.00028 -0.00052 -0.00019 -0.00011 0.00017 -0.00018 -0.00032 -0.00008 -0.00011 -0.00032 -0.00006 0.00007 -0.00025 -0.00013 -0.00020 -0.00003 -0.00020 -0.00010 -0.00018 -0.00017 0.00005 -0.00003 0.00016 -0.00016 -0.00045 -0.00010 0.00000 -0.00076 0.00101 -0.00025 -0.00038 0.00029 0.00009 0.00060 0.00023 -0.00054 0.00032 0.00047 -0.00014 -0.00033 0.00044 -0.00054 0.00009 0.00006 -0.00092 0.00087 -0.00023 -0.00027 0.00050 0.00012 -0.00048 0.00036 0.00006 0.00025 -0.00031 0.00035 -0.00130 0.00095 -0.00036 0.00063 -0.00027 -0.00041 0.00005 0.00036 -0.00003 0.00048 -0.00007 -0.00041 0.00043 -0.00042 0.00060 -0.00008 -0.00011 -0.00036 -0.00037 0.00029 0.00008 0.00004 -0.00012 -0.00037 0.00095 -0.00058 0.00004 -0.00013 0.00009 0.00016 -0.00015 -0.00001 -0.00025 -0.00014 -0.00023 -0.00012 0.00033 0.00025 0.00031 0.00023 0.00118 -0.00079 0.00120 -0.00077 0.00013 0.00013 -0.00020 -0.00020 -0.00029 -0.00020 0.00003 0.00011 0.00032 0.00021 -0.00024 -0.00040 0.00008 0.00008 -0.00002 -0.00002 -0.00008 -0.00009 0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00026 -0.00052 -0.00002 -0.00024 -0.00050 0.00002 0.00002 -0.00001 -0.00001 0.00024 0.00014 0.00038 0.00024 0.00013 0.00037 -0.00130 -0.00139 0.00082 0.00073 -0.00035 -0.00019 -0.00026 -0.00010 0.00020 0.00008 0.00011 -0.00001 0.00020 0.00015 0.00004 -0.00001 -0.00006 -0.00007 0.00006 0.00005 0.00001 -0.00002 0.00006 0.00003 0.00000 0.00002 0.00001 0.00003 2.39430 2.68785 2.68191 2.70277 2.66623 2.63119 1.92181 2.49564 2.65566 2.69061 2.65356 2.65259 2.67948 2.06347 2.71286 2.87012 2.68043 2.06908 2.86898 2.78507 2.72780 2.68671 2.69234 2.09234 2.08322 2.09232 2.08446 2.09171 2.09167 2.64937 2.06966 2.65063 2.06757 2.69399 2.06898 2.07082 1.90830 2.24943 2.12545 1.92395 2.22591 2.13333 2.00878 1.86082 2.30545 2.11691 1.87402 2.30018 2.10899 1.85769 2.21151 2.21398 2.06624 2.09439 2.12255 2.10197 2.08327 2.09794 2.07005 2.11692 2.09622 2.10222 2.09681 2.08416 2.10374 2.21482 1.96462 2.11262 2.07666 2.09391 2.14338 2.06877 2.07104 1.94878 1.93955 1.94883 1.88056 1.86174 1.88056 1.94525 1.94606 1.94610 1.88096 1.88099 1.86057 2.10215 2.05740 2.12363 2.10283 2.05606 2.12429 2.08954 2.09906 2.09458 2.10690 2.08785 2.08844 -0.00017 3.14151 3.14139 -0.00011 0.00020 -3.14143 -3.14137 0.00019 0.00090 3.14106 -3.14073 -0.00057 0.00004 -3.14155 -3.14146 0.00014 -0.00015 3.14148 3.14136 -0.00020 0.00020 -3.14143 -0.00016 3.14131 0.00008 -3.14151 -3.14159 0.00000 3.14152 -0.00006 0.00003 -3.14155 3.14157 -0.00002 -0.00002 3.14158 -0.00004 3.14148 3.14154 -0.00013 0.00002 3.14151 -3.14150 -0.00001 -2.09965 0.00060 2.10090 1.04187 -3.14107 -1.04077 0.00001 -3.14148 -3.14159 0.00011 3.14054 -1.03983 1.03765 -0.00115 2.10166 -2.10405 3.14064 -0.00103 0.00060 -3.14107 -0.00026 3.14146 3.14141 -0.00006 -3.14144 0.00007 0.00007 3.14158 -3.14145 0.00010 0.00002 3.14158 -0.00004 3.14154 -3.14155 0.00003 0.00001 3.14158 -3.14155 0.00003 0.00000 -3.14157 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000474 0.000083 0.002473 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405852e-06 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 2 2 2 3 3 3 4 4 5 5 6 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 12 5 7 12 6 7 21 7 14 6 8 10 9 22 11 15 11 23 16 13 14 17 18 24 25 26 27 28 29 19 30 20 31 20 32 33 1.2667 1.4219 1.4186 1.4312 1.4108 1.3923 1.0171 1.3208 1.4052 1.424 1.4045 1.4038 1.418 1.0919 1.4357 1.519 1.4185 1.095 1.5184 1.4738 1.4435 1.4219 1.4248 1.1073 1.1024 1.1073 1.1031 1.107 1.107 1.402 1.0952 1.4026 1.0942 1.4258 1.0949 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 7 6 6 7 7 2 2 6 3 3 5 2 2 3 5 5 9 8 8 11 6 6 11 9 9 10 1 1 2 12 12 14 4 4 13 9 9 9 24 24 25 11 11 11 27 27 28 13 13 19 14 14 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 12 12 7 21 21 14 6 8 8 5 10 10 3 4 4 9 22 22 11 15 15 11 23 23 10 16 16 2 13 13 14 17 17 13 18 18 24 25 26 25 26 26 27 28 29 28 29 29 19 30 30 20 31 31 20 32 32 19 33 33 109.381 128.8251 121.7939 110.256 127.5186 122.2253 115.0604 106.6044 132.124 121.2716 107.3465 131.7987 120.8548 106.4121 126.7412 126.8467 118.3836 120.0528 121.5635 120.4472 119.3779 120.1749 118.5981 121.3181 120.0838 120.4446 120.1238 119.4315 120.5155 126.9745 112.51 121.0646 118.948 119.9874 122.8299 118.529 118.641 111.6586 111.1006 111.6637 107.7717 106.6456 107.7726 111.4203 111.5056 111.5099 107.7914 107.7941 106.5861 120.4397 117.8782 121.6821 120.5048 117.7491 121.7462 119.7199 120.2747 120.0054 120.7073 119.6333 119.6594 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 12 12 5 5 12 12 5 5 7 7 7 7 21 21 6 6 21 21 14 14 7 7 2 2 8 8 2 2 6 6 3 3 5 5 5 5 22 22 8 8 15 15 8 8 8 11 11 11 6 6 23 23 9 9 9 10 10 10 1 1 2 2 12 12 17 17 12 12 14 14 4 4 13 13 13 13 30 30 14 14 31 31 17 17 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 7 7 7 7 12 12 12 12 6 6 6 6 7 7 7 7 7 7 14 14 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 6 8 3 4 3 4 1 13 1 13 5 10 5 10 2 4 2 4 2 3 13 18 3 10 3 10 9 22 9 22 11 23 11 23 11 15 11 15 10 16 10 16 24 25 26 24 25 26 9 16 9 16 27 28 29 27 28 29 14 17 14 17 4 18 4 18 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 0.0046 180.0032 180.0016 0.0002 -0.0078 -180.0048 -180.005 -0.002 -0.0158 180.0147 -180.0192 0.0113 -0.0053 -180.005 -179.9808 0.0195 0.0081 180.0051 179.9851 -0.0179 -0.0065 -180.0029 0.0047 180.0068 0.0003 -179.9999 -179.9985 0.0013 180.0006 0.0018 -0.0009 -179.9997 179.9991 -0.0025 -0.0006 179.9979 -0.0001 179.9941 179.9987 -0.0071 0.0008 179.995 -179.9934 0.0008 -120.2982 0.0498 120.4024 59.696 -179.956 -59.6034 -0.0004 -179.9947 -179.9989 0.0068 179.926 -59.5858 59.4314 -0.0797 120.4085 -120.5743 180.0203 0.0211 -0.0127 -180.0118 0.0053 180.0031 180.0044 0.0023 -180.003 -0.0007 -0.0022 180.0001 -180.0034 -0.0027 -0.0013 179.9994 0.0011 180.0012 -180.0013 -0.0012 0.0002 180.0004 -180.0005 -0.0004 -0.0001 -180.0003 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290222 0.000000 4.588324 2.301699 0.000000 4.169359 2.459218 2.448810 0.000000 2.959147 1.430547 2.317102 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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1S|2S|33 H 1S|2S 1.13240 0.85927 0.96823 0.84223 1.29095 1.09417 1.03677 0.40304 0.21615 0.36642 1.15927 0.83087 0.82941 0.75614 0.97352 0.97449 1.12194 0.16005 0.11206 0.43760 1.15907 0.83118 0.81908 0.74859 0.95270 0.99750 1.18263 0.09376 0.17722 0.46543 1.15964 0.83042 0.87404 0.74203 0.90416 1.11732 0.93662 -0.11367 0.26672 0.31173 1.17428 0.81393 0.75950 0.31249 0.80311 0.95071 0.85816 -0.08780 -0.07505 0.21026 1.17431 0.81395 0.75997 0.30714 0.90561 0.85673 0.83969 -0.09462 -0.02550 0.20764 1.17438 0.81426 0.77769 0.23897 0.89593 0.80232 0.83805 -0.02092 0.22850 0.18456 1.17431 0.81393 0.74787 0.57038 0.92033 0.94963 0.77648 0.15351 0.24844 0.23067 1.17434 0.81390 0.75309 0.39124 0.91584 0.90708 0.78127 -0.13927 -0.22942 0.21514 1.17426 0.81404 0.74311 0.54836 0.90757 0.94295 0.81144 0.17613 0.23476 0.26101 1.17435 0.81393 0.75559 0.38433 0.90800 0.91712 0.77284 -0.09771 -0.24263 0.20365 1.17445 0.81382 0.79081 0.17549 0.90471 0.85108 0.77260 0.13377 0.10231 0.15901 1.17423 0.81383 0.74721 0.46077 0.90347 0.91903 0.82994 0.00272 -0.20516 0.25309 1.17438 0.81386 0.76487 0.38952 0.91023 0.88981 0.78253 -0.08857 0.02978 0.21472 1.17415 0.81428 0.72299 0.73149 0.92288 0.90345 0.92519 0.21813 0.20031 0.22178 1.17415 0.81428 0.72316 0.73177 0.88804 0.93684 0.92680 0.15831 0.25108 0.22838 1.17437 0.81398 0.75475 0.54973 0.92646 0.95560 0.74043 0.01255 0.17040 0.22069 1.17435 0.81402 0.75411 0.53257 0.91227 0.95400 0.76578 0.05370 0.17925 0.23322 1.17435 0.81413 0.75240 0.52665 0.93966 0.92275 0.76874 0.07727 0.03390 0.24590 1.17441 0.81410 0.75887 0.51330 0.94887 0.92380 0.74200 0.13693 -0.04639 0.23991 0.48949 0.18267 0.50843 0.19079 0.51874 0.22927 0.51116 0.26205 0.51340 0.24094 0.51117 0.26215 0.51485 0.25013 0.51042 0.25907 0.51044 0.25917 0.51210 0.22360 0.51430 0.22285 0.51890 0.24606 0.51798 0.24899 -3.0225 -2.3019 -0.0016 3.7992 -90.2776 -110.7433 -120.2830 4.0127 0.0041 0.0073 16.8237 -3.6420 -13.1817 4.0127 0.0041 0.0073 34.4724 -42.1508 0.1434 -13.7541 8.3568 0.0695 1.3719 0.1706 0.0061 -0.0090 -6524.3735 -1298.3882 -139.6391 40.9970 0.1763 95.1338 -0.0384 0.0019 -0.1157 -1354.2141 -1342.1114 -270.5589 0.0089 0.0946 1.8355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343859 0.000000 4.588675 2.250974 0.000000 4.231024 2.449151 2.426622 0.000000 2.965873 1.421946 2.283818 3.597789 0.000000 4.315711 2.281842 1.410772 3.579157 1.423958 0.000000 3.638410 1.418554 1.392302 1.320783 2.317967 2.299755 0.000000 3.082912 2.583319 3.620914 4.946380 1.404478 2.465058 3.701273 0.000000 4.485052 3.807204 4.203340 5.990879 2.424180 2.817882 4.681463 1.417978 0.000000 5.415810 3.619007 2.569220 4.920869 2.459404 1.403794 3.679053 2.872977 2.477297 0.000000 5.479436 4.207816 3.796802 5.980526 2.813152 2.426714 4.672837 2.476906 1.435681 1.418465 0.000000 1.266670 1.431166 3.618959 2.966890 2.573302 3.685091 2.489940 3.262068 4.656734 4.968149 5.357524 0.000000 2.454040 2.415674 4.118847 2.501462 3.798916 4.627199 2.747226 4.688127 6.053126 6.006373 6.609626 1.473831 0.000000 3.733459 2.767902 3.642188 1.405163 4.159649 4.557560 2.300257 5.333856 6.571448 5.955854 6.833386 2.539931 1.443456 0.000000 5.252555 5.112144 5.719519 7.413925 3.816183 4.336833 6.123742 2.535977 1.518973 3.865971 2.561394 5.719706 7.178122 7.869405 0.000000 6.929905 5.723109 5.099201 7.396521 4.331497 3.817525 6.109930 3.864517 2.560207 2.536554 1.518365 6.869304 8.127599 8.316718 2.961203 0.000000 2.933107 3.732300 5.540600 3.784404 5.039718 5.994270 4.167657 5.723936 7.133149 7.350984 7.843130 2.494501 1.421879 2.481319 8.102153 9.358101 0.000000 4.917666 4.192633 4.850947 2.432469 5.581489 5.900317 3.604218 6.754178 7.995788 7.282988 8.224646 3.827388 2.466812 1.424792 9.290144 9.693396 2.837119 0.000000 4.333723 4.866088 6.378722 4.258494 6.245145 7.046874 4.988202 7.047502 8.442607 8.438263 9.057748 3.786686 2.450937 2.853910 9.468385 10.576047 1.401961 2.458176 0.000000 5.152709 5.043738 6.082725 3.721853 6.465657 6.999934 4.754973 7.485419 8.816089 8.401788 9.219635 4.302833 2.829229 2.454791 9.995639 10.720235 2.445510 1.402564 1.425837 0.000000 5.566853 3.223033 1.017078 2.733776 3.273664 2.184594 2.117358 4.565762 4.989369 2.975522 4.347641 4.535193 4.839048 4.103236 6.505466 5.473555 6.249296 5.121829 6.938574 6.450688 0.000000 2.489807 2.907094 4.450128 5.356146 2.168093 3.451576 4.236078 1.091852 2.196273 3.964676 3.475993 3.082388 4.555640 5.466409 2.762800 4.754108 5.364992 6.843771 6.747352 7.383125 5.441213 0.000000 6.423786 4.463894 2.915569 5.341390 3.458880 2.183470 4.226783 3.967929 3.469446 1.094969 2.183600 5.867072 6.771923 6.524457 4.743380 2.739216 8.158660 7.766025 9.157034 8.977081 2.944307 5.059644 0.000000 5.979736 5.783412 6.238241 8.022701 4.472689 4.853805 6.729218 3.278810 2.185182 4.226878 2.886051 6.429348 7.871655 8.525891 1.107327 2.924483 8.804892 9.942476 10.162470 10.670745 6.963664 3.536990 4.987859 0.000000 4.777389 5.134849 6.152277 7.548364 4.019886 4.848064 6.319667 2.619664 2.174456 4.651036 3.479585 5.465680 6.938994 7.808371 1.102406 4.053550 7.701532 9.203406 9.095684 9.766171 7.029464 2.383355 5.618932 1.785123 0.000000 5.980790 5.784151 6.238511 8.023282 4.473238 4.853973 6.729751 3.279464 2.185237 4.226592 2.885506 6.430341 7.872572 8.526645 1.107316 2.923275 8.805896 9.943221 10.163432 10.671593 6.963729 3.537955 4.987350 1.776173 1.785125 0.000000 7.639865 6.159086 5.126148 7.525704 4.848243 4.026275 6.303388 4.654517 3.482211 2.626523 2.178449 7.421537 8.572029 8.582126 4.055032 1.103101 9.873832 9.905783 11.018347 11.026191 5.295004 5.630731 2.362682 3.987928 5.140215 3.986163 0.000000 7.264772 6.240368 5.769630 8.007081 4.845996 4.472438 6.716423 4.221897 2.881367 3.278045 2.182468 7.306159 8.605335 8.870948 2.920551 1.106978 9.786904 10.256570 11.034339 11.240259 6.176627 4.997762 3.513964 2.470389 3.983486 3.041460 1.785625 0.000000 7.264252 6.240645 5.770725 8.007927 4.846124 4.473227 6.717178 4.221297 2.880394 3.279045 2.182507 7.306138 8.605485 8.871485 2.918514 1.106958 9.786826 10.257170 11.034397 11.240625 6.177969 4.996814 3.515511 3.040482 3.981145 2.467199 1.785640 1.774919 0.000000 2.593070 4.072688 6.119547 4.659365 5.210775 6.347187 4.809404 5.633356 7.048695 7.632336 7.933309 2.666818 2.162782 3.460133 7.839853 9.423222 1.095231 3.931991 2.185841 3.451715 6.926219 5.078156 8.530503 8.546638 7.304494 8.547738 10.045296 9.788421 9.788075 0.000000 5.862120 4.807083 4.983312 2.618924 6.117858 6.197005 3.928144 7.389258 8.539390 7.523960 8.598143 4.698664 3.448571 2.163110 9.909354 10.013528 3.931121 1.094197 3.460440 2.186189 5.034370 7.606100 7.862800 10.534043 9.922149 10.534690 10.109051 10.613848 10.614678 5.025787 0.000000 5.005642 5.848781 7.454282 5.353168 7.192831 8.070559 6.062173 7.890071 9.301647 9.451155 10.002577 4.664032 3.444896 3.948766 10.236689 11.519417 2.170730 3.445868 1.094909 2.189350 8.030753 7.482484 10.202345 10.932717 9.777156 10.933729 12.007287 11.948331 11.948254 2.529213 4.363678 0.000000 6.228147 6.111346 7.007315 4.596165 7.531767 8.001384 5.724862 8.575110 9.897246 9.397002 10.263549 5.398587 3.925044 3.445144 11.088931 11.755658 3.435160 2.165161 2.186367 1.095827 7.281020 8.478432 9.919581 11.759263 10.861304 11.760095 12.023492 12.285735 12.286159 4.358058 2.520208 2.515647 0.000000 1.0168467 0.1872424 0.1584402 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9317 LenP2D= 30484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -855.505773051063 -855.217596423986 0.288176627078 -855.794992735236 -0.577396311251 -855.882493736672 -0.087501001436 -855.903933265594 -0.021439528922 -855.913515424400 -0.009582158806 -855.914770115486 -0.001254691086 -855.914847380079 -0.000077264594 -855.914865892863 -0.000018512784 -855.914926174910 -0.000060282047 -855.914926017869 0.000000157041 -855.914926459348 -0.000000441479 -855.914926566881 -0.000000107532 -855.914926591585 -0.000000024705 -855.914926593799 -0.000000002214 -855.914926593875 -0.000000000076 -855.914926593947 -0.000000000072 -855.914926593969 -0.000000000022 -855.914926594 18 8.523136397290e+02 -4.841352986726e+03 1.708409306084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18913489e+00 -9.05645715e-01 -6.40225208e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017666613 0.077734039 0.000023963 -0.002812439 -0.027120835 -0.000022858 0.000162954 0.032123369 -0.000041889 -0.011887349 -0.002712976 -0.000020299 0.015477512 -0.013068598 0.000025846 0.018269208 -0.001145316 0.000025207 0.010118194 0.003542284 0.000046443 0.005899349 0.008745382 -0.000000706 0.000621174 0.002425862 -0.000040261 0.003196001 -0.002985174 -0.000005339 -0.002179912 -0.002933491 -0.000053886 0.004299218 -0.071931769 -0.000023277 0.002401652 0.008424921 -0.000006817 -0.008692520 -0.014921865 0.000006817 -0.006390771 0.008711283 0.000016998 -0.010488486 -0.000593839 0.000016453 -0.010244204 0.010215032 0.000013789 -0.008742516 -0.008182202 -0.000011330 0.012115684 0.001948846 -0.000002570 0.014920657 0.002978354 0.000016533 0.002854953 -0.008751138 0.000006626 -0.001002381 -0.000753885 0.000002082 -0.002798402 -0.004691033 0.000001486 -0.004562522 0.000047048 0.002908417 0.003029727 0.001022090 0.000002462 -0.004553492 0.000031289 -0.002893349 0.001223668 -0.003982000 0.000000734 -0.003141239 0.002558392 0.002622629 -0.003115543 0.002568868 -0.002601545 -0.001125126 0.000714012 -0.000001909 -0.001241865 -0.002155611 -0.000001912 0.003332813 0.003608733 -0.000003897 0.002722615 -0.001470070 -0.000004640 0.077734039 0.012755967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.924368518265 -855.924380211329 -0.000011693064 -855.924328038447 0.000052172882 -855.924421549609 -0.000093511163 -855.924424365893 -0.000002816283 -855.924424519835 -0.000000153942 -855.924424555196 -0.000000035362 -855.924424557479 -0.000000002282 -855.924424557676 -0.000000000197 -855.924424557680 -0.000000000005 -855.924424557678 0.000000000002 -855.924424558 11 8.517759135276e+02 -4.830034528596e+03 1.703024985695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85919 0.97165 0.86636 1.29256 1.05035 1.03526 0.42436 0.23700 0.38385 1.15921 0.83091 0.82962 0.73636 0.98252 0.98514 1.12445 0.15139 0.09252 0.43109 1.15906 0.83117 0.81979 0.74554 0.95853 1.00062 1.18190 0.07758 0.18513 0.46056 1.15965 0.83041 0.87544 0.74171 0.90627 1.11456 0.93900 -0.11583 0.26133 0.30794 1.17426 0.81395 0.75831 0.32037 0.80145 0.95204 0.86100 -0.09450 -0.06965 0.21153 1.17429 0.81397 0.75962 0.30401 0.90546 0.86261 0.83978 -0.09565 -0.01767 0.20579 1.17433 0.81425 0.77855 0.21773 0.90359 0.81102 0.84634 -0.02795 0.23940 0.17985 1.17434 0.81395 0.74845 0.57777 0.91208 0.94742 0.77048 0.13766 0.24768 0.23287 1.17439 0.81393 0.75147 0.42533 0.90625 0.89748 0.77489 -0.13609 -0.21845 0.21979 1.17429 0.81407 0.74206 0.55982 0.89822 0.93651 0.80982 0.16095 0.22582 0.26542 1.17441 0.81395 0.75464 0.41491 0.89818 0.90917 0.76478 -0.09921 -0.22812 0.20713 1.17450 0.81386 0.78717 0.21575 0.89793 0.83906 0.76327 0.13859 0.08938 0.17247 1.17427 0.81385 0.74642 0.47896 0.89997 0.91094 0.82234 -0.01010 -0.21023 0.25415 1.17439 0.81388 0.76366 0.40131 0.90935 0.88262 0.78112 -0.09301 0.03668 0.21855 1.17419 0.81430 0.72200 0.74008 0.91578 0.89572 0.92080 0.21784 0.19913 0.22233 1.17419 0.81430 0.72224 0.73929 0.87659 0.93292 0.92326 0.16000 0.24727 0.22904 1.17439 0.81400 0.75499 0.56235 0.91867 0.95398 0.73541 0.01513 0.16916 0.22098 1.17437 0.81404 0.75334 0.54653 0.90665 0.94844 0.76314 0.04773 0.17410 0.23791 1.17439 0.81416 0.75233 0.53898 0.93117 0.91713 0.76325 0.07693 0.03441 0.24994 1.17444 0.81412 0.75864 0.52633 0.94234 0.91601 0.73796 0.13610 -0.03929 0.24342 0.48519 0.18151 0.50790 0.18807 0.51496 0.24029 0.50815 0.26653 0.51175 0.24552 0.50817 0.26657 0.51245 0.25691 0.50770 0.26239 0.50771 0.26243 0.51051 0.22211 0.51296 0.22866 0.51544 0.25280 0.51564 0.25399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.253092 -0.323215 -0.419896 -0.020458 0.271245 0.247803 0.062878 -0.562714 0.391023 -0.586981 0.390143 0.108030 0.119422 0.111462 -0.822165 -0.819092 -0.319067 -0.366247 -0.252690 -0.210069 0.333305 0.304027 0.244744 0.225314 0.242725 0.225269 0.230633 0.229918 0.229857 0.267373 0.258378 0.231766 0.230369 0.00000 -1.19214458e+00 -1.02006501e+00 -1.86561961e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0301 -2.5927 -0.0005 3.9880 -89.6695 -111.4382 -120.7553 3.6084 -0.0014 0.0046 17.6182 -4.1505 -13.4676 3.6084 -0.0014 0.0046 31.2378 -42.2552 0.1196 -13.6110 10.6154 0.0258 1.0061 0.0083 0.0174 -0.0059 -6516.2446 -1321.6386 -140.8364 41.5218 -0.0768 100.7145 -0.0612 -0.0018 -0.1181 -1362.8119 -1354.8892 -274.5783 -0.0009 0.0410 3.5214 0 -855.9244246 3.83E-9 1.965E-4 13.0986688,-3.0858293,-10.0128395,2.6827539,-0.0010605,0.0034162 C01 [X(C16H13N3O1)] -1.1921446 -1.020065 -0.0001866 @ 0.000093130 0.000162487 0.000027727 0.000495057 0.001138607 0.000009240 0.000092004 -0.000342902 -0.000011504 -0.000258622 0.000153788 -0.000003684 -0.000568063 -0.000128590 0.000006786 -0.000033818 0.000193581 0.000002169 0.000100135 -0.000605280 0.000014854 -0.000012099 -0.000159511 -0.000003523 -0.000198797 -0.000061267 0.000001814 -0.000030227 0.000032799 -0.000004870 -0.000018023 0.000147984 0.000000359 -0.000351486 -0.000757485 -0.000070162 -0.000017839 0.000223035 0.000019473 0.000275848 0.000207451 0.000001246 0.000072989 -0.000157976 0.000003679 0.000165933 0.000011982 0.000003949 -0.000017788 -0.000097864 0.000005620 -0.000172319 -0.000251440 -0.000000920 0.000075998 -0.000108038 -0.000002205 -0.000024831 0.000199111 0.000001007 -0.000018735 0.000089670 0.000003855 0.000137237 0.000007355 0.000000227 0.000077914 0.000010726 0.000000615 0.000073761 0.000035366 -0.000023813 -0.000077646 0.000037482 0.000001448 0.000077417 0.000036028 0.000020224 -0.000079565 0.000042188 0.000001212 0.000024208 -0.000065617 -0.000022699 0.000026279 -0.000068450 0.000019114 0.000022328 -0.000000561 -0.000000766 0.000094385 0.000080899 -0.000000258 -0.000029269 -0.000013673 -0.000000613 0.000004506 0.000008116 0.000000398 250.19069999999988 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208639 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1293.inp" -scrdir="/scratch/" chk=000208639-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 000208639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001138 0.000196 0.005309 0.001019 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.416597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.3091802530 226 532 226 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343859 0.000000 4.588675 2.250974 0.000000 4.231024 2.449152 2.426622 0.000000 2.965873 1.421946 2.283819 3.597789 0.000000 4.315711 2.281842 1.410772 3.579157 1.423958 0.000000 3.638410 1.418555 1.392302 1.320783 2.317968 2.299754 0.000000 3.082912 2.583318 3.620914 4.946380 1.404477 2.465059 3.701273 0.000000 4.485053 3.807204 4.203340 5.990880 2.424180 2.817882 4.681463 1.417979 0.000000 5.415810 3.619007 2.569221 4.920869 2.459404 1.403795 3.679053 2.872977 2.477297 0.000000 5.479436 4.207815 3.796802 5.980526 2.813151 2.426714 4.672836 2.476906 1.435680 1.418465 0.000000 1.266670 1.431166 3.618959 2.966890 2.573303 3.685092 2.489940 3.262067 4.656735 4.968150 5.357523 0.000000 2.454040 2.415674 4.118846 2.501461 3.798916 4.627198 2.747225 4.688126 6.053127 6.006373 6.609625 1.473831 0.000000 3.733458 2.767902 3.642188 1.405163 4.159650 4.557560 2.300257 5.333856 6.571448 5.955855 6.833386 2.539931 1.443455 0.000000 5.252556 5.112144 5.719519 7.413925 3.816183 4.336834 6.123742 2.535978 1.518973 3.865971 2.561394 5.719706 7.178122 7.869405 0.000000 6.929905 5.723108 5.099201 7.396521 4.331497 3.817525 6.109930 3.864517 2.560206 2.536554 1.518366 6.869305 8.127599 8.316719 2.961204 0.000000 2.933107 3.732300 5.540600 3.784405 5.039718 5.994270 4.167657 5.723936 7.133149 7.350985 7.843130 2.494501 1.421880 2.481319 8.102154 9.358101 0.000000 4.917666 4.192634 4.850946 2.432469 5.581489 5.900317 3.604218 6.754178 7.995788 7.282989 8.224646 3.827388 2.466812 1.424792 9.290144 9.693397 2.837119 0.000000 4.333723 4.866088 6.378722 4.258494 6.245145 7.046874 4.988202 7.047501 8.442608 8.438263 9.057747 3.786686 2.450937 2.853910 9.468385 10.576048 1.401961 2.458176 0.000000 5.152709 5.043738 6.082725 3.721853 6.465658 6.999934 4.754974 7.485419 8.816090 8.401789 9.219635 4.302833 2.829229 2.454791 9.995640 10.720236 2.445511 1.402565 1.425837 0.000000 5.566853 3.223033 1.017079 2.733776 3.273665 2.184593 2.117358 4.565762 4.989369 2.975523 4.347641 4.535193 4.839048 4.103236 6.505466 5.473555 6.249297 5.121829 6.938574 6.450688 0.000000 2.489807 2.907093 4.450128 5.356146 2.168093 3.451577 4.236078 1.091852 2.196274 3.964676 3.475992 3.082388 4.555640 5.466409 2.762801 4.754108 5.364992 6.843771 6.747352 7.383125 5.441214 0.000000 6.423786 4.463894 2.915569 5.341390 3.458880 2.183471 4.226783 3.967930 3.469446 1.094969 2.183600 5.867073 6.771923 6.524458 4.743381 2.739216 8.158660 7.766025 9.157034 8.977081 2.944307 5.059645 0.000000 5.979736 5.783411 6.238241 8.022701 4.472688 4.853805 6.729218 3.278810 2.185182 4.226878 2.886051 6.429348 7.871655 8.525891 1.107327 2.924483 8.804892 9.942475 10.162470 10.670745 6.963664 3.536990 4.987859 0.000000 4.777389 5.134848 6.152278 7.548364 4.019885 4.848065 6.319667 2.619665 2.174457 4.651036 3.479585 5.465681 6.938994 7.808372 1.102406 4.053550 7.701533 9.203406 9.095684 9.766172 7.029464 2.383355 5.618932 1.785122 0.000000 5.980790 5.784150 6.238511 8.023283 4.473237 4.853974 6.729751 3.279465 2.185237 4.226593 2.885507 6.430342 7.872571 8.526645 1.107316 2.923275 8.805896 9.943221 10.163432 10.671593 6.963730 3.537955 4.987350 1.776173 1.785124 0.000000 7.639865 6.159086 5.126148 7.525704 4.848243 4.026275 6.303388 4.654518 3.482210 2.626522 2.178450 7.421537 8.572029 8.582126 4.055032 1.103101 9.873833 9.905783 11.018348 11.026191 5.295004 5.630731 2.362682 3.987928 5.140215 3.986163 0.000000 7.264772 6.240368 5.769630 8.007081 4.845996 4.472438 6.716423 4.221898 2.881367 3.278045 2.182468 7.306159 8.605334 8.870948 2.920551 1.106977 9.786904 10.256570 11.034339 11.240259 6.176627 4.997762 3.513964 2.470389 3.983486 3.041461 1.785625 0.000000 7.264252 6.240645 5.770725 8.007927 4.846124 4.473227 6.717178 4.221298 2.880394 3.279045 2.182508 7.306139 8.605485 8.871486 2.918514 1.106959 9.786826 10.257170 11.034397 11.240626 6.177969 4.996814 3.515511 3.040482 3.981145 2.467200 1.785640 1.774919 0.000000 2.593069 4.072687 6.119547 4.659365 5.210774 6.347187 4.809403 5.633355 7.048695 7.632336 7.933308 2.666818 2.162782 3.460133 7.839853 9.423221 1.095231 3.931991 2.185842 3.451716 6.926219 5.078155 8.530503 8.546638 7.304494 8.547738 10.045296 9.788420 9.788075 0.000000 5.862120 4.807083 4.983311 2.618924 6.117858 6.197004 3.928144 7.389257 8.539390 7.523960 8.598142 4.698664 3.448571 2.163110 9.909354 10.013527 3.931121 1.094197 3.460440 2.186189 5.034370 7.606100 7.862800 10.534042 9.922149 10.534689 10.109051 10.613848 10.614678 5.025787 0.000000 5.005642 5.848781 7.454282 5.353168 7.192832 8.070559 6.062173 7.890070 9.301647 9.451155 10.002577 4.664032 3.444896 3.948765 10.236689 11.519418 2.170730 3.445868 1.094909 2.189351 8.030753 7.482484 10.202345 10.932716 9.777156 10.933729 12.007287 11.948331 11.948255 2.529213 4.363679 0.000000 6.228146 6.111346 7.007314 4.596165 7.531767 8.001383 5.724861 8.575110 9.897246 9.397002 10.263549 5.398587 3.925043 3.445144 11.088931 11.755658 3.435159 2.165161 2.186367 1.095826 7.281019 8.478431 9.919581 11.759263 10.861304 11.760094 12.023492 12.285735 12.286159 4.358058 2.520208 2.515647 0.000000 C16H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:16,15,19,20,17,18,10,8,11,9,13,14,6,5,12,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s5;s8;s6;s9s10;s1s2;s12;s4s13;s9;s11;s13;s14;s17;s18s19;s3;s8;s10;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0168467 0.1872424 0.1584402 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9317 LenP2D= 30484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -855.530108657905 -855.192422039947 0.337686617958 -855.801074341144 -0.608652301197 -855.876339556944 -0.075265215800 -855.904955635608 -0.028616078665 -855.922731482505 -0.017775846896 -855.924247077796 -0.001515595291 -855.924360577568 -0.000113499772 -855.924395231322 -0.000034653754 -855.924435142830 -0.000039911508 -855.924434648303 0.000000494526 -855.924435485186 -0.000000836882 -855.924435556583 -0.000000071398 -855.924435611674 -0.000000055091 -855.924435615046 -0.000000003372 -855.924435615209 -0.000000000162 -855.924435615280 -0.000000000071 -855.924435615277 0.000000000003 -855.924435615 18 8.517758436553e+02 -4.830034358445e+03 1.703024898922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858078. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 9.59D+02 2.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.08D+02 1.88D+00. 99 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.26D+00 1.40D-01. 99 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 9.09D-04 3.94D-03. 79 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.66D-07 3.40D-05. 19 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.68D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 3.74D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.563 1.639 198.577 -0.010 0.021 82.756 660.569 -6.246 481.501 -0.020 0.058 129.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2487.700S Thu Nov 9 22:04:16 2017 -18.74288 -14.07685 -14.06568 -14.00020 -10.02409 -10.01412 -9.96651 -9.95993 -9.95231 -9.92653 -9.92128 -9.92121 -9.92033 -9.91377 -9.91342 -9.91021 -9.90765 -9.90589 -9.90147 -9.89630 -0.98464 -0.94377 -0.87173 -0.85155 -0.79082 -0.77340 -0.71965 -0.70840 -0.69501 -0.67826 -0.64964 -0.64035 -0.61718 -0.58620 -0.56905 -0.54883 -0.53666 -0.51100 -0.50236 -0.49045 -0.46167 -0.44359 -0.43913 -0.43545 -0.42173 -0.40509 -0.39494 -0.39297 -0.38612 -0.38105 -0.36759 -0.36251 -0.35975 -0.35155 -0.34706 -0.34566 -0.32452 -0.32378 -0.31602 -0.31551 -0.31398 -0.29070 -0.27101 -0.23215 -0.23125 -0.22413 -0.22057 -0.21651 -0.18156 -0.07920 -0.05852 -0.03409 -0.02951 -0.00730 0.03285 0.04670 0.07608 0.08149 0.09674 0.09959 0.11004 0.11202 0.12405 0.12682 0.12968 0.13499 0.13710 0.13866 0.14423 0.14942 0.15863 0.16074 0.16899 0.17764 0.18097 0.19263 0.19804 0.20809 0.21942 0.22272 0.22281 0.23456 0.23839 0.24329 0.24733 0.25598 0.27198 0.27759 0.27877 0.28691 0.29422 0.30268 0.30616 0.30786 0.31141 0.31832 0.32027 0.33846 0.34290 0.34592 0.35803 0.36070 0.36087 0.37117 0.37641 0.37839 0.37999 0.38554 0.39155 0.39617 0.39847 0.40561 0.40791 0.40850 0.41797 0.43130 0.43775 0.44097 0.45457 0.45545 0.46456 0.48502 0.48691 0.50052 0.52074 0.52555 0.52759 0.53884 0.54214 0.57637 0.59315 0.59774 0.60713 0.61731 0.62433 0.62698 0.63551 0.65754 0.67446 0.69123 0.70275 0.71145 0.73001 0.74159 0.78227 0.80274 0.81195 0.82816 0.83885 0.85486 0.85691 0.87223 0.88560 0.92180 0.93260 0.94214 0.95795 0.97076 0.98780 1.00096 1.00146 1.01654 1.03842 1.04353 1.07391 1.08223 1.11016 1.12320 1.13350 1.14344 1.14994 1.15172 1.17441 1.19516 1.21798 1.22794 1.23747 1.29472 1.33325 1.36802 1.40331 1.43117 1.45180 1.47260 1.54333 1.71382 22.26964 22.36504 22.44212 22.50276 22.53440 22.57493 22.59769 22.60993 22.61752 22.64478 22.67589 22.67893 22.68886 22.71576 22.77515 22.79191 31.46631 31.52069 31.56089 41.56521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.253086 -0.323202 -0.419899 -0.020443 0.271267 0.247798 0.062839 -0.562701 0.391075 -0.586994 0.390099 0.108005 0.119439 0.111436 -0.822185 -0.819101 -0.319066 -0.366231 -0.252692 -0.210071 0.333307 0.304015 0.244743 0.225321 0.242729 0.225276 0.230633 0.229927 0.229865 0.267377 0.258377 0.231769 0.230372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.253086 -0.323202 -0.086593 -0.020443 0.271267 0.247798 0.062839 -0.258687 0.391075 -0.342251 0.390099 0.108005 0.119439 0.111436 -0.128858 -0.128676 -0.051689 -0.107854 -0.020923 0.020301 0.00000 -1.17917341e+00 -1.03508126e+00 -1.86287349e-04 3.76562723e+02 1.63870028e+00 1.98577247e+02 -9.79363438e-03 2.10199810e-02 8.27563000e+01 -5.9871 -0.0006 0.0003 0.0007 1.2313 10.1285 48.2007 76.2800 106.0020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1971 76.2511 105.9227 116.1341 123.4222 147.8528 170.8860 181.9162 240.8215 269.3161 290.1168 297.9648 308.9444 331.4603 342.6369 392.3142 439.2552 442.8735 449.4978 467.6772 517.8431 537.4720 539.3456 556.4520 566.7686 639.8657 644.0967 662.5217 677.6098 704.1557 719.7966 756.2492 757.0426 777.4108 785.3094 793.0111 846.0054 861.1072 880.0961 890.9508 913.5141 976.9464 987.7930 998.5129 999.4492 1013.8750 1030.5347 1032.9031 1052.4926 1092.1736 1104.4098 1140.4977 1163.6199 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