Gaussian 09 GINC-KIMIK2022 CBGUSER 000187928 EM64L-G09RevD.01 26-Oct-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 204.1405999999999 0 1 AuxInfo=1/0/N:7,9,15,12,6,16,8,13,11,10,5,14,4,3,1,2/CRV:3.3,4.3,6.3,8.3,10.3,12.3,13.2,16.1/rA:32OO1NN2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s5;s3;s10;s4s10;s1s2s11;s12;s4s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15846.inp" -scrdir="/scratch/" chk=000187928.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 000187928 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 15 15 16 14 32 14 5 8 11 13 16 6 10 17 7 18 19 9 20 21 9 22 23 24 25 12 13 14 26 27 15 28 29 16 30 31 1.38 0.993 1.2051 1.5067 1.5015 1.493 1.3571 1.3586 1.5482 1.5156 1.1235 1.5312 1.1056 1.1094 1.5326 1.1064 1.1066 1.5354 1.1152 1.1113 1.1092 1.1054 1.4028 1.4094 1.5167 1.1155 1.1133 1.3964 1.0959 1.0959 1.4044 1.088 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 8 13 3 3 3 6 6 10 5 5 5 7 7 18 6 6 6 9 9 20 3 3 3 9 9 22 7 7 7 8 8 24 5 5 12 3 3 3 14 14 26 10 10 15 4 4 10 1 1 2 12 12 16 4 4 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 8 11 11 16 6 10 17 10 17 17 7 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 14 26 27 26 27 27 15 28 28 10 29 29 2 11 11 16 30 30 15 31 31 112.9731 111.9184 112.8833 110.1576 118.0635 108.5577 111.0344 110.6271 108.449 108.7543 109.3577 111.3551 109.3363 109.3107 110.7478 109.7453 106.2045 109.8224 110.4787 109.9799 110.3758 110.1736 105.949 109.8747 107.3334 112.6083 109.7786 110.0568 107.0916 110.8791 109.6961 110.7062 109.4903 109.6269 106.3335 122.2531 119.5721 118.1467 104.339 112.3922 114.5549 108.4675 110.458 106.5424 119.3918 120.1019 120.4948 122.9581 115.6242 121.4175 119.9514 109.4094 130.6339 118.8707 120.5105 120.6181 122.5688 115.9937 121.4374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 16 16 13 13 3 3 3 10 10 10 17 17 17 3 3 6 6 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 13 13 5 5 12 12 3 3 26 26 27 27 10 10 28 28 12 12 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 13 13 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 2 11 6 10 17 6 10 17 9 22 23 9 22 23 14 26 27 14 26 27 10 29 15 31 7 18 19 7 18 19 7 18 19 12 13 12 13 12 13 9 20 21 9 20 21 9 20 21 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 28 15 28 4 29 4 29 1 2 1 2 1 2 16 30 16 30 4 31 4 31 2.2769 -178.4727 59.3221 178.4493 -59.9359 -175.7172 -56.59 65.0248 -59.7386 -179.0634 63.3247 173.8052 54.4805 -63.1314 138.4108 21.0924 -100.6974 -95.6768 147.0049 25.215 0.041 179.88 0.0392 179.9438 -57.5119 179.7833 63.9127 -178.2507 59.0445 -56.8261 62.9144 -59.7904 -175.661 -36.8319 145.1309 82.3604 -95.6767 -159.1863 22.7765 56.3626 -65.6221 177.7699 178.2529 56.2682 -60.3398 -64.8085 173.2068 56.5988 -55.7325 65.3208 -177.6373 66.3134 -172.6333 -55.5913 -177.0236 -55.9703 61.0716 57.1444 -64.0302 179.6781 174.9617 53.7871 -62.5046 -67.4072 171.4181 55.1265 -178.2347 2.9922 -0.1708 -178.9438 178.1432 -1.6867 0.0258 -179.8041 97.5844 -83.2714 -142.4215 36.7226 -25.9997 153.1444 0.2462 -179.4381 179.0143 -0.6699 -0.184 179.9165 179.4999 -0.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7693 LenP2D= 25836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.16D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00343 0.00360 0.00508 0.00587 0.00686 0.01336 0.01535 0.01944 0.01970 0.02074 0.02091 0.02109 0.02125 0.02174 0.02200 0.02614 0.02847 0.03627 0.04001 0.04349 0.04544 0.04831 0.05019 0.05233 0.05341 0.05680 0.05767 0.06130 0.06291 0.06998 0.07784 0.07901 0.08222 0.08846 0.09244 0.10187 0.10323 0.12006 0.13535 0.14549 0.15017 0.15738 0.15969 0.15998 0.16005 0.16088 0.16743 0.18876 0.20063 0.20765 0.21990 0.22694 0.23365 0.23544 0.24806 0.26394 0.27142 0.27825 0.28543 0.28791 0.29324 0.30812 0.31181 0.31683 0.32122 0.32317 0.32412 0.32667 0.32696 0.32911 0.32984 0.33072 0.33106 0.33440 0.33664 0.34140 0.34172 0.34222 0.35140 0.35772 0.41013 0.43774 0.44883 0.45557 0.46344 0.49171 0.51630 0.52880 0.86732 RFO step: Lambda=-5.83914352D-08. 1 2 0.00082841 0.00000088 0.00000110 0.00000078 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 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 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 2.65805 1.88114 2.35630 2.82502 2.81621 2.77846 2.58322 2.58058 2.94039 2.88273 2.12330 2.91305 2.09010 2.09238 2.91442 2.09730 2.09035 2.90566 2.08527 2.12168 2.09127 2.09110 2.68123 2.67703 2.88106 2.08852 2.11496 2.66526 2.07100 2.07501 2.67537 2.06891 2.07134 1.90435 1.97672 1.96624 1.93935 2.04454 1.92224 1.94489 1.93170 1.89604 1.87628 1.89086 1.96018 1.89017 1.88695 1.94101 1.91016 1.87254 1.90861 1.91776 1.92094 1.91318 1.93619 1.86682 1.95790 1.87918 1.92624 1.91586 1.90194 1.88114 1.92406 1.91699 1.93746 1.90281 1.90301 1.87864 2.11440 2.11571 2.05117 1.97644 1.91951 1.98228 1.85812 1.87121 1.84775 2.08115 2.07906 2.12281 2.16715 2.01682 2.09922 2.13039 1.90576 2.24700 2.07378 2.11384 2.09556 2.14853 2.02246 2.11220 -0.01604 3.11697 0.94108 3.04658 -1.13126 -3.12238 -1.01689 1.08846 -0.98034 -3.09009 1.14417 3.06909 0.95934 -1.08959 2.78184 0.70548 -1.36154 -1.26193 2.94489 0.87788 0.00508 -3.13582 0.00405 -3.14137 -0.94808 -3.09838 1.16118 -3.08268 1.05020 -0.97342 1.15790 -0.99241 -3.01603 -0.78406 2.42555 1.33673 -1.73684 -2.91320 0.29641 0.97253 -1.12814 3.10367 3.09404 0.99337 -1.05801 -1.12331 3.05921 1.00783 -0.97152 1.12555 -3.08210 1.13194 -3.05417 -0.97864 -3.09348 -0.99640 1.07912 0.98359 -1.12201 3.11465 3.07204 0.96644 -1.08009 -1.15475 3.02283 0.97630 -3.07333 0.08732 0.00268 -3.11986 3.06754 -0.07479 -0.00841 3.13245 3.08622 -0.06470 -1.08555 2.04673 0.88591 -2.26500 0.00557 -3.13792 3.12762 -0.01588 -0.00935 3.13626 3.13412 -0.00345 0.00007 0.00001 -0.00011 0.00003 0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00006 0.00005 0.00006 -0.00007 0.00002 -0.00003 -0.00009 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00005 -0.00007 -0.00003 -0.00002 -0.00001 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0.00006 -0.00007 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00008 -0.00002 -0.00017 -0.00002 -0.00014 -0.00010 -0.00004 0.00012 0.00015 0.00003 0.00005 0.00011 -0.00002 -0.00008 -0.00001 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00001 -0.00001 -0.00009 0.00005 0.00008 0.00009 0.00008 -0.00021 -0.00006 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00003 0.00000 0.00004 -0.00005 -0.00010 0.00020 -0.00041 0.00018 0.00016 -0.00005 -0.00007 0.00011 -0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00008 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00068 -0.00094 0.00005 0.00004 -0.00002 -0.00013 -0.00014 -0.00020 -0.00009 -0.00018 0.00001 0.00001 -0.00007 0.00011 0.00054 0.00116 0.00090 0.00050 0.00112 0.00085 0.00003 -0.00005 0.00001 0.00009 0.00001 0.00000 0.00001 0.00015 0.00014 0.00015 -0.00003 -0.00004 -0.00003 0.00053 0.00028 0.00037 0.00011 0.00062 0.00037 0.00010 0.00009 0.00012 0.00022 0.00021 0.00025 0.00010 0.00009 0.00013 -0.00005 -0.00012 -0.00009 -0.00003 -0.00010 -0.00007 -0.00004 -0.00011 -0.00008 0.00001 0.00010 0.00003 0.00008 0.00016 0.00009 -0.00008 0.00000 -0.00006 -0.00009 0.00003 0.00016 0.00028 0.00012 0.00021 -0.00012 -0.00003 -0.00271 -0.00299 -0.00315 -0.00343 -0.00307 -0.00335 -0.00012 -0.00014 -0.00024 -0.00027 0.00003 -0.00005 0.00006 -0.00003 2.65818 1.88116 2.35619 2.82519 2.81632 2.77832 2.58327 2.58055 2.94024 2.88275 2.12325 2.91308 2.09011 2.09238 2.91440 2.09728 2.09035 2.90567 2.08533 2.12161 2.09126 2.09109 2.68127 2.67697 2.88116 2.08858 2.11489 2.66522 2.07098 2.07501 2.67537 2.06890 2.07135 1.90438 1.97680 1.96621 1.93918 2.04452 1.92209 1.94479 1.93166 1.89616 1.87643 1.89089 1.96024 1.89028 1.88692 1.94092 1.91015 1.87249 1.90866 1.91776 1.92090 1.91317 1.93621 1.86681 1.95781 1.87923 1.92632 1.91595 1.90202 1.88093 1.92400 1.91696 1.93747 1.90280 1.90306 1.87867 2.11437 2.11571 2.05122 1.97639 1.91941 1.98248 1.85771 1.87139 1.84792 2.08110 2.07899 2.12292 2.16714 2.01681 2.09924 2.13037 1.90569 2.24708 2.07380 2.11382 2.09556 2.14854 2.02249 2.11215 -0.01673 3.11603 0.94114 3.04662 -1.13128 -3.12251 -1.01703 1.08827 -0.98043 -3.09026 1.14417 3.06910 0.95927 -1.08948 2.78238 0.70664 -1.36064 -1.26143 2.94601 0.87873 0.00511 -3.13587 0.00407 -3.14128 -0.94807 -3.09838 1.16119 -3.08253 1.05034 -0.97328 1.15787 -0.99244 -3.01606 -0.78353 2.42583 1.33710 -1.73673 -2.91258 0.29678 0.97263 -1.12805 3.10379 3.09426 0.99358 -1.05776 -1.12321 3.05930 1.00796 -0.97157 1.12544 -3.08219 1.13191 -3.05427 -0.97871 -3.09352 -0.99651 1.07904 0.98360 -1.12191 3.11468 3.07212 0.96660 -1.08000 -1.15484 3.02283 0.97624 -3.07341 0.08736 0.00284 -3.11958 3.06766 -0.07457 -0.00853 3.13242 3.08350 -0.06769 -1.08870 2.04330 0.88284 -2.26835 0.00545 -3.13807 3.12737 -0.01615 -0.00932 3.13621 3.13418 -0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000014 0.005379 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.843748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 15 15 16 14 32 14 5 8 11 13 16 6 10 17 7 18 19 9 20 21 9 22 23 24 25 12 13 14 26 27 15 28 29 16 30 31 1.4066 0.9955 1.2469 1.4949 1.4903 1.4703 1.367 1.3656 1.556 1.5255 1.1236 1.5415 1.106 1.1072 1.5422 1.1098 1.1062 1.5376 1.1035 1.1227 1.1067 1.1066 1.4188 1.4166 1.5246 1.1052 1.1192 1.4104 1.0959 1.098 1.4157 1.0948 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 5 5 8 13 3 3 3 6 6 10 5 5 5 7 7 18 6 6 6 9 9 20 3 3 3 9 9 22 7 7 7 8 8 24 5 5 12 3 3 3 14 14 26 10 10 15 4 4 10 1 1 2 12 12 16 4 4 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 8 11 11 16 6 10 17 10 17 17 7 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 14 26 27 26 27 27 15 28 28 10 29 29 2 11 11 16 30 30 15 31 31 109.111 113.2577 112.657 111.1166 117.1434 110.1361 111.4342 110.6783 108.6352 107.503 108.3384 112.3102 108.2988 108.1141 111.2115 109.4439 107.2886 109.3555 109.8798 110.0619 109.6172 110.9357 106.961 112.1795 107.6692 110.3656 109.7706 108.973 107.7814 110.2405 109.8356 111.008 109.0229 109.0343 107.6379 121.1461 121.221 117.5235 113.2417 109.98 113.5761 106.4624 107.2127 105.8685 119.2413 119.1212 121.6281 124.1685 115.5552 120.2763 122.0623 109.1919 128.7437 118.8189 121.1143 120.0667 123.1015 115.8782 121.0199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 16 16 13 13 3 3 3 10 10 10 17 17 17 3 3 6 6 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 13 13 5 5 12 12 3 3 26 26 27 27 10 10 28 28 12 12 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 14 14 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 13 13 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 2 11 6 10 17 6 10 17 9 22 23 9 22 23 14 26 27 14 26 27 10 29 15 31 7 18 19 7 18 19 7 18 19 12 13 12 13 12 13 9 20 21 9 20 21 9 20 21 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 28 15 28 4 29 4 29 1 2 1 2 1 2 16 30 16 30 4 31 4 -0.9192 178.5895 53.9201 174.5559 -64.8165 -178.8991 -58.2633 62.3643 -56.1694 -177.0489 65.5559 175.8457 54.9662 -62.429 159.3879 40.4208 -78.0102 -72.3032 168.7296 50.2986 0.2909 -179.6691 0.2322 -179.9874 -54.3208 -177.5243 66.5305 -176.6244 60.1721 -55.7731 66.3428 -56.8607 -172.806 -44.9234 138.9739 76.5888 -99.5139 -166.9141 16.9833 55.7216 -64.6376 177.827 177.2752 56.916 -60.6195 -64.361 175.2798 57.7443 -55.6641 64.4895 -176.5914 64.8555 -174.9909 -56.0719 -177.2433 -57.0898 61.8293 56.3557 -64.2866 178.4561 176.015 55.3727 -61.8846 -66.1625 173.1953 55.9379 -176.0886 5.0032 0.1534 -178.7548 175.7569 -4.2849 -0.482 179.4762 176.8271 -3.7068 -62.1974 117.2687 50.7591 -129.7748 0.3194 -179.7896 179.1992 -0.9098 -0.5359 179.6947 179.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:7,9,15,12,6,16,8,13,11,10,5,14,4,3,1,2/CRV:3.3,4.3,6.3,8.3,10.3,12.3,13.2,16.1/rA:32OO1NN2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s5;s3;s10;s4s10;s1s2s11;s12;s4s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.239895 0.000000 3.127724 3.123174 0.000000 7.040082 5.630548 4.859928 0.000000 4.564365 4.163097 1.506685 3.797243 0.000000 5.545459 5.149742 2.480245 4.536631 1.548156 0.000000 5.700975 5.861388 2.927348 5.973302 2.543226 1.531245 0.000000 3.341132 4.148856 1.501490 6.194293 2.492693 2.925956 2.526609 0.000000 4.587187 5.142065 2.485854 6.685234 2.948119 2.507043 1.532618 1.535412 0.000000 5.056511 3.985929 2.491267 2.430820 1.515605 2.485745 3.857951 3.833950 4.323989 0.000000 2.365591 2.476554 1.492958 4.916860 2.499683 3.837728 4.344513 2.455273 3.809762 2.945097 0.000000 4.867653 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0.000000 2.322769 0.000000 3.709982 2.910800 0.000000 6.515909 6.824852 4.880054 0.000000 4.840828 4.338079 1.494934 3.843826 0.000000 6.169301 5.205546 2.501490 4.602203 1.555988 0.000000 6.573394 5.421030 2.953346 6.061855 2.572643 1.541520 0.000000 4.291715 3.216281 1.490277 6.232872 2.493025 2.917590 2.526571 0.000000 5.734848 4.297284 2.513019 6.746683 2.969398 2.516083 1.542243 1.537609 0.000000 5.018680 4.780341 2.495722 2.459807 1.525475 2.503021 3.892143 3.838736 4.342297 0.000000 2.390134 2.501715 1.470295 4.916357 2.467791 3.831838 4.338125 2.441616 3.816578 2.947602 0.000000 5.030388 4.514547 2.981548 2.842893 2.564988 3.227449 4.615196 4.389356 4.818390 1.418846 3.361845 0.000000 5.809573 5.993162 3.717743 1.366980 2.564020 3.439897 4.817973 4.980494 5.506246 1.416625 3.900614 2.424380 0.000000 1.406578 1.246899 2.501052 6.066537 3.807117 4.974973 5.331815 3.084963 4.434706 4.175401 1.524591 4.153573 5.217320 0.000000 5.824478 5.565402 4.349596 2.445569 3.849235 4.454595 5.919996 5.785636 6.214596 2.440778 4.500159 1.410394 2.762569 5.174928 0.000000 6.500240 6.618001 5.101541 1.365583 4.308983 4.983573 6.499959 6.540918 7.017797 2.785943 5.135252 2.432814 2.331679 6.022988 1.415743 0.000000 5.091503 4.970082 2.164159 4.004071 1.123600 2.176052 2.846344 2.811760 3.406654 2.160582 2.768573 3.458619 2.638743 4.252401 4.597894 4.771381 0.000000 7.000657 6.225020 3.444401 4.301141 2.173728 1.106035 2.198490 3.921096 3.492007 2.719860 4.631163 3.585828 3.228504 5.894233 4.584545 4.842840 2.458369 0.000000 6.313112 5.067729 2.780747 4.750927 2.172184 1.107240 2.176836 3.323587 2.784791 2.680813 4.130936 2.886249 3.791829 5.042149 4.065205 4.829629 3.082658 1.782466 0.000000 6.789672 5.939787 3.361403 6.258291 2.858762 2.184392 1.109842 2.807025 2.181646 4.254084 4.551127 5.226738 4.947709 5.677534 6.503689 6.901566 2.678697 2.521072 3.095830 0.000000 7.590507 6.262194 3.958661 6.722507 3.528389 2.183978 1.106167 3.496331 2.195741 4.682478 5.385977 5.277039 5.563977 6.302598 6.505352 7.102620 3.846257 2.545445 2.500766 1.780907 0.000000 3.869143 2.523168 2.106385 6.981195 3.422112 3.903755 3.485019 1.103478 2.174800 4.597581 2.622318 4.919680 5.801197 2.674053 6.279972 7.157402 3.804047 4.953243 4.118192 3.821727 4.339642 0.000000 4.520539 3.944770 2.155471 6.459527 2.811612 3.359762 2.813248 1.122743 2.178838 4.232142 2.732063 5.048606 5.140645 3.559878 6.405604 6.971231 2.665102 4.181499 4.038162 2.632483 3.827070 1.798587 0.000000 5.873776 4.093698 2.793248 6.910440 3.368501 2.791632 2.182075 2.167527 1.106651 4.496794 4.116741 4.645745 5.788682 4.490681 5.996702 6.970487 4.076693 3.813881 2.602779 3.096870 2.516422 2.469468 3.090402 0.000000 6.324575 4.878407 3.455679 7.786034 3.971916 3.490505 2.196957 2.167611 1.106564 5.402442 4.604645 5.919549 6.511734 5.089960 7.318636 8.107817 4.229410 4.357972 3.808984 2.509539 2.564233 2.511903 2.470014 1.786409 0.000000 2.620194 3.141397 2.119838 4.035901 2.583621 4.063524 4.897418 3.395762 4.625711 2.453524 1.105199 2.787940 3.205940 2.121518 3.700475 4.209486 2.898959 4.690790 4.299933 5.126601 5.915094 3.679838 3.676722 4.852304 5.515609 0.000000 2.546515 3.219976 2.175013 5.350959 2.930277 4.319310 4.623674 2.681271 4.158231 3.583526 1.119191 4.276809 4.268392 2.141687 5.364423 5.793285 2.791150 5.024079 4.842598 4.571562 5.721388 2.893562 2.496129 4.694603 4.775535 1.774960 0.000000 4.774193 3.800772 2.707266 3.938611 2.764945 3.245723 4.424035 3.983826 4.337669 2.174314 3.239544 1.095925 3.419852 3.722516 2.193488 3.440917 3.818205 3.869373 2.674190 5.190133 5.041784 4.345087 4.830923 3.966082 5.416871 2.944435 4.290386 0.000000 6.176757 6.518273 4.040760 2.090302 2.785078 3.629360 4.811733 5.099905 5.633253 2.186558 4.205646 3.429878 1.098050 5.649935 3.860010 3.306844 2.401383 3.268087 4.249400 4.693765 5.579398 6.004392 5.026225 6.104551 6.539620 3.647338 4.300911 4.341929 0.000000 6.204399 5.801139 5.047802 3.423216 4.747285 5.247089 6.661515 6.447699 6.829136 3.443392 5.170669 2.187163 3.856689 5.582005 1.094818 2.180839 5.584736 5.446590 4.680135 7.347531 7.176592 6.815671 7.174564 6.455808 7.924642 4.408816 6.119609 2.550892 4.953614 0.000000 7.305981 7.520471 6.176085 2.091141 5.403750 6.033309 7.561149 7.625680 8.096738 3.881492 6.135860 3.436423 3.307682 6.936648 2.192072 1.096106 5.834823 5.827652 5.831996 7.964241 8.120441 8.213882 8.057622 8.011232 9.190525 5.159964 6.779961 4.366688 4.174860 2.529134 0.000000 0.995459 2.397262 4.456567 7.346032 5.685237 6.930663 7.276519 4.921998 6.301104 5.850886 3.264205 5.699004 6.701335 1.971355 6.435451 7.206650 6.013122 7.815021 6.976994 7.557864 8.250625 4.318190 5.230545 6.328976 6.826747 3.519797 3.482289 5.318798 7.127323 6.676322 7.961198 0.000000 0.6200499 0.4115015 0.2835682 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7649 LenP2D= 25611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.576435010642 -725.586434754718 -0.009999744076 -725.779387155235 -0.192952400517 -725.659402392811 0.119984762424 -725.852024664989 -0.192622272179 -725.864261088105 -0.012236423116 -725.864627559141 -0.000366471035 -725.864698308046 -0.000070748905 -725.864704565442 -0.000006257396 -725.864375676250 0.000328889191 -725.864376020934 -0.000000344684 -725.864376149026 -0.000000128092 -725.864376449007 -0.000000299981 -725.864376497259 -0.000000048253 -725.864376499957 -0.000000002698 -725.864376500075 -0.000000000118 -725.864376500111 -0.000000000036 -725.864376500115 -0.000000000003 -725.864376500 18 7.227783049887e+02 -3.935837824007e+03 1.365547334120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41479593e+00 -4.62372813e-01 3.49132423e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029478402 -0.003103344 -0.010437829 -0.045402250 0.023197730 0.050747626 -0.000604554 -0.006329427 -0.017920682 -0.010231467 -0.000806264 -0.006665190 0.003418805 0.001989893 0.007527074 -0.003188906 -0.004400277 -0.000103205 0.000691761 -0.007809566 0.002641582 0.003265017 0.005538914 0.015394623 0.006784840 -0.001353348 0.002300864 0.005316263 -0.005332524 -0.011499397 -0.009518125 0.004995561 -0.001283074 0.009469371 -0.000220540 0.009937789 -0.002073544 0.001091934 0.000297346 0.028612361 -0.009662142 -0.044210683 -0.004251592 0.004045151 0.005510511 -0.005726914 0.001598864 -0.000679948 -0.000462644 -0.000155597 0.001904525 -0.000826056 0.000605262 -0.001457276 0.000908428 0.002323265 -0.001811660 0.000070971 0.001267133 -0.002442381 -0.000138334 -0.000275098 0.000453177 -0.004605003 -0.002901348 -0.002921733 -0.002690430 0.000086667 -0.004730312 -0.001204625 0.001217972 -0.001498793 0.001235806 -0.000190357 -0.001590747 0.005549656 -0.005235972 0.005588834 0.000390688 -0.003153838 0.003883992 -0.000597717 -0.000111462 -0.001839329 0.001315917 -0.000474917 -0.001137999 -0.001083966 0.002637899 0.003399137 -0.000179969 0.000437389 0.000049204 -0.003722192 0.000482389 0.002593954 0.050747626 0.010658898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.874419811717 -725.874826057688 -0.000406245971 -725.874826148651 -0.000000090962 -725.874826473548 -0.000000324897 -725.874829634952 -0.000003161404 -725.874990927078 -0.000161292126 -725.874991232731 -0.000000305654 -725.874991152404 0.000000080327 -725.874991262497 -0.000000110094 -725.874991266288 -0.000000003790 -725.874991266781 -0.000000000493 -725.874991266864 -0.000000000083 -725.874991266877 -0.000000000013 -725.874991267 13 7.223490133553e+02 -3.897120631565e+03 1.346332718220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814931 -18.773794 -14.003489 -14.000413 -10.043415 -9.945396 -9.944748 -9.937133 -9.936748 -9.926112 -9.921474 -9.920638 -9.919262 -9.899834 -9.897283 -9.894394 -1.021733 -0.942449 -0.866691 -0.856443 -0.746951 -0.731401 -0.708757 -0.674393 -0.670802 -0.594495 -0.579940 -0.573049 -0.551373 -0.534037 -0.497225 -0.470801 -0.454661 -0.446710 -0.442126 -0.431652 -0.419500 -0.410596 -0.398872 -0.392457 -0.382584 -0.377629 -0.368902 -0.357319 -0.352360 -0.347862 -0.340655 -0.335483 -0.324528 -0.309141 -0.289677 -0.288393 -0.284206 -0.277880 -0.257218 -0.238538 -0.236109 -0.201821 -0.179124 -0.065301 -0.058092 -0.048734 0.032269 0.069978 0.077197 0.082128 0.096771 0.099605 0.104383 0.109368 0.120547 0.125954 0.129765 0.138438 0.140803 0.150370 0.152217 0.157540 0.161289 0.169096 0.171034 0.176962 0.185737 0.189047 0.197979 0.204213 0.209342 0.218069 0.222528 0.235242 0.244821 0.248224 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85937 0.95409 0.89133 1.21098 1.02780 1.20387 0.44738 0.25445 0.43689 1.13255 0.85914 0.97891 0.85256 1.06570 1.26424 1.04334 0.34719 0.43786 0.23925 1.15939 0.83084 0.82517 0.80205 0.90811 0.89001 1.21229 0.07344 0.05351 0.38843 1.15981 0.83031 0.89419 0.74075 1.02868 0.84050 1.03984 0.14228 0.19031 0.12975 1.17436 0.81398 0.72559 0.65121 0.81344 0.86987 0.90864 0.00077 0.03101 0.15453 1.17430 0.81414 0.72452 0.63685 0.89520 0.85075 0.91191 0.15331 0.08808 0.19896 1.17429 0.81425 0.72258 0.62688 0.85655 0.89333 0.90918 0.05427 0.17420 0.18467 1.17433 0.81418 0.73103 0.63830 0.82896 0.88229 0.92006 0.11854 0.07702 0.18498 1.17428 0.81424 0.72399 0.62425 0.89335 0.86362 0.90784 0.13618 0.07227 0.18317 1.17440 0.81388 0.75464 0.42299 0.88769 0.79683 0.90208 -0.09106 0.13749 -0.20694 1.17425 0.81413 0.73145 0.66168 0.93905 0.82541 0.90367 0.17051 0.04996 0.15966 1.17440 0.81400 0.75621 0.53898 0.91443 0.77978 0.91327 0.09340 0.16736 0.16096 1.17440 0.81404 0.75952 0.56016 0.85602 0.79133 0.94061 0.17753 0.21894 0.23123 1.17472 0.81390 0.81264 0.23935 0.77919 0.80253 0.82856 0.16733 0.10294 0.11204 1.17440 0.81412 0.75582 0.51823 0.89329 0.79800 0.92096 -0.01923 0.21183 0.13550 1.17444 0.81420 0.76872 0.50372 0.93072 0.79153 0.85555 0.17534 0.20007 0.12262 0.51177 0.29930 0.51401 0.26679 0.51283 0.26630 0.51302 0.29331 0.51468 0.26340 0.51528 0.24266 0.51109 0.31845 0.51169 0.27458 0.51341 0.29003 0.50577 0.21305 0.50384 0.26113 0.51053 0.20248 0.51690 0.23231 0.51364 0.25497 0.51623 0.24228 0.47285 0.14663 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.418529 -0.220748 -0.143243 0.003581 -0.143416 -0.447999 -0.410205 -0.369680 -0.393173 0.408007 -0.429775 -0.312803 -0.523784 0.166787 -0.202920 -0.336912 0.188927 0.219197 0.220869 0.193671 0.221927 0.242066 0.170464 0.213734 0.196563 0.281176 0.235033 0.286992 0.250786 0.231393 0.241493 0.380524 0.00000 6.95243553e-01 -2.10878214e-01 2.56537123e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7671 -0.5360 0.0652 1.8478 -102.5888 -86.3538 -97.2224 0.3466 -12.1371 4.0547 -7.2005 9.0345 -1.8341 0.3466 -12.1371 4.0547 28.9952 44.5536 -0.0351 22.3191 26.6482 23.1838 -12.9247 -2.1597 14.6512 -11.5545 -3007.8017 -1681.7541 -453.7543 69.1783 -229.6317 203.0822 2.2413 -85.3847 -34.4861 -674.4639 -630.7809 -403.0403 22.3827 -0.1500 1.3567 0 -725.8749913 6.562E-9 3.006E-5 -5.3533593,6.7169619,-1.3636026,0.2577075,-9.0236551,3.0145827 C01 [X(C12H16N2O2)] 0.6952436 -0.2108782 0.0256537 @ 0.000031178 0.000040540 -0.000047078 -0.000033337 0.000029970 -0.000095067 -0.000013734 0.000046111 0.000021941 -0.000018590 0.000024737 0.000005204 -0.000048189 -0.000056296 -0.000025938 0.000001234 0.000050024 -0.000010785 -0.000003957 -0.000006255 0.000012676 0.000016533 -0.000018248 -0.000014474 -0.000004469 -0.000016224 0.000011425 -0.000033594 0.000003275 -0.000012707 0.000008696 -0.000097896 -0.000043750 -0.000007357 0.000023089 0.000026223 0.000048691 0.000005216 -0.000000792 0.000039476 -0.000084207 0.000153594 0.000009655 0.000010594 -0.000023683 0.000013562 0.000013893 -0.000027972 0.000000976 0.000004299 0.000010987 -0.000007417 -0.000003802 0.000011576 -0.000012012 0.000004909 0.000005817 -0.000009063 -0.000006039 0.000017094 -0.000019400 -0.000001815 0.000010532 0.000016050 -0.000003122 -0.000008063 0.000011191 -0.000005159 0.000026358 -0.000014208 -0.000004338 0.000006188 -0.000015865 -0.000009750 0.000014910 0.000009094 0.000013853 0.000022605 0.000004906 -0.000007571 0.000000896 0.000005755 0.000012719 -0.000019401 0.000000293 0.000001060 -0.000002754 0.000003241 0.000015529 -0.000011678 0.000005990 0.000021627 -0.000009026 0.000014672 -0.000000724 -0.000004856 204.1405999999999 AuxInfo=1/0/N:7,9,15,12,6,16,8,13,11,10,5,14,4,3,1,2/CRV:3.3,4.3,6.3,8.3,10.3,12.3,13.2,16.1/rA:32OO1NN2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s5;s3;s10;s4s10;s1s2s11;s12;s4s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000187928 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:7,9,15,12,6,16,8,13,11,10,5,14,4,3,1,2/CRV:3.3,4.3,6.3,8.3,10.3,12.3,13.2,16.1/rA:32OO1NN2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s5;s3;s10;s4s10;s1s2s11;s12;s4s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17080.inp" -scrdir="/scratch/" chk=000187928-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 000187928 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000465 0.000094 0.061728 0.018717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.277264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.5639129340 192 448 192 59 59 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 32 32 32 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 0 204.1405999999999 AuxInfo=1/0/N:7,9,15,12,6,16,8,13,11,10,5,14,4,3,1,2/CRV:3.3,4.3,6.3,8.3,10.3,12.3,13.2,16.1/rA:32OO1NN2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s5;s3;s10;s4s10;s1s2s11;s12;s4s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322769 0.000000 3.709982 2.910801 0.000000 6.515910 6.824852 4.880054 0.000000 4.840828 4.338080 1.494934 3.843826 0.000000 6.169301 5.205546 2.501490 4.602202 1.555988 0.000000 6.573394 5.421030 2.953346 6.061854 2.572642 1.541520 0.000000 4.291715 3.216282 1.490276 6.232871 2.493024 2.917590 2.526571 0.000000 5.734849 4.297285 2.513019 6.746682 2.969397 2.516082 1.542242 1.537610 0.000000 5.018681 4.780342 2.495723 2.459806 1.525476 2.503022 3.892144 3.838736 4.342297 0.000000 2.390135 2.501715 1.470295 4.916356 2.467791 3.831838 4.338125 2.441616 3.816579 2.947601 0.000000 5.030389 4.514548 2.981549 2.842893 2.564988 3.227449 4.615196 4.389356 4.818390 1.418846 3.361845 0.000000 5.809574 5.993162 3.717743 1.366980 2.564020 3.439897 4.817974 4.980494 5.506246 1.416626 3.900614 2.424380 0.000000 1.406578 1.246899 2.501052 6.066536 3.807117 4.974973 5.331814 3.084963 4.434706 4.175400 1.524590 4.153573 5.217320 0.000000 5.824479 5.565402 4.349596 2.445569 3.849236 4.454595 5.919996 5.785635 6.214596 2.440777 4.500158 1.410393 2.762570 5.174928 0.000000 6.500241 6.618002 5.101541 1.365584 4.308984 4.983573 6.499959 6.540918 7.017797 2.785943 5.135251 2.432814 2.331679 6.022988 1.415744 0.000000 5.091503 4.970082 2.164158 4.004071 1.123600 2.176052 2.846344 2.811759 3.406653 2.160583 2.768573 3.458619 2.638744 4.252400 4.597894 4.771381 0.000000 7.000657 6.225020 3.444400 4.301140 2.173728 1.106036 2.198490 3.921096 3.492007 2.719860 4.631163 3.585828 3.228505 5.894233 4.584544 4.842840 2.458369 0.000000 6.313113 5.067729 2.780747 4.750926 2.172184 1.107240 2.176837 3.323587 2.784791 2.680813 4.130936 2.886249 3.791829 5.042149 4.065204 4.829628 3.082658 1.782466 0.000000 6.789672 5.939788 3.361402 6.258291 2.858762 2.184392 1.109842 2.807025 2.181646 4.254085 4.551127 5.226738 4.947709 5.677534 6.503689 6.901566 2.678697 2.521073 3.095830 0.000000 7.590507 6.262194 3.958660 6.722506 3.528389 2.183978 1.106167 3.496332 2.195741 4.682478 5.385977 5.277039 5.563977 6.302597 6.505352 7.102619 3.846258 2.545445 2.500766 1.780908 0.000000 3.869144 2.523169 2.106386 6.981195 3.422112 3.903755 3.485018 1.103478 2.174801 4.597581 2.622318 4.919680 5.801197 2.674053 6.279972 7.157403 3.804046 4.953243 4.118193 3.821727 4.339642 0.000000 4.520539 3.944771 2.155470 6.459526 2.811611 3.359761 2.813248 1.122742 2.178839 4.232142 2.732063 5.048606 5.140645 3.559877 6.405603 6.971231 2.665101 4.181499 4.038163 2.632482 3.827070 1.798586 0.000000 5.873776 4.093698 2.793248 6.910439 3.368501 2.791632 2.182074 2.167528 1.106651 4.496795 4.116740 4.645745 5.788682 4.490681 5.996701 6.970487 4.076693 3.813881 2.602779 3.096870 2.516422 2.469468 3.090402 0.000000 6.324576 4.878408 3.455679 7.786033 3.971916 3.490505 2.196956 2.167611 1.106564 5.402443 4.604646 5.919549 6.511735 5.089960 7.318636 8.107817 4.229410 4.357972 3.808985 2.509539 2.564233 2.511903 2.470014 1.786410 0.000000 2.620194 3.141397 2.119838 4.035901 2.583621 4.063524 4.897418 3.395761 4.625711 2.453524 1.105198 2.787940 3.205941 2.121517 3.700475 4.209487 2.898959 4.690790 4.299933 5.126601 5.915094 3.679838 3.676722 4.852303 5.515609 0.000000 2.546515 3.219976 2.175013 5.350959 2.930277 4.319310 4.623674 2.681271 4.158232 3.583527 1.119192 4.276809 4.268392 2.141687 5.364423 5.793285 2.791150 5.024079 4.842599 4.571562 5.721388 2.893562 2.496129 4.694603 4.775535 1.774960 0.000000 4.774193 3.800772 2.707266 3.938610 2.764946 3.245723 4.424035 3.983825 4.337669 2.174313 3.239543 1.095925 3.419852 3.722515 2.193488 3.440916 3.818205 3.869373 2.674190 5.190133 5.041784 4.345088 4.830922 3.966081 5.416871 2.944434 4.290385 0.000000 6.176757 6.518273 4.040759 2.090302 2.785077 3.629360 4.811732 5.099904 5.633253 2.186559 4.205645 3.429878 1.098049 5.649934 3.860010 3.306844 2.401383 3.268087 4.249400 4.693764 5.579398 6.004392 5.026224 6.104550 6.539620 3.647339 4.300912 4.341928 0.000000 6.204399 5.801138 5.047802 3.423216 4.747285 5.247088 6.661515 6.447698 6.829136 3.443391 5.170668 2.187162 3.856689 5.582004 1.094817 2.180839 5.584735 5.446589 4.680134 7.347530 7.176591 6.815670 7.174563 6.455807 7.924641 4.408816 6.119608 2.550892 4.953613 0.000000 7.305982 7.520471 6.176085 2.091142 5.403751 6.033309 7.561149 7.625680 8.096737 3.881491 6.135859 3.436423 3.307682 6.936647 2.192072 1.096106 5.834823 5.827652 5.831996 7.964241 8.120441 8.213882 8.057621 8.011232 9.190525 5.159964 6.779961 4.366688 4.174860 2.529134 0.000000 0.995458 2.397262 4.456567 7.346031 5.685237 6.930662 7.276519 4.921997 6.301105 5.850885 3.264205 5.699004 6.701335 1.971356 6.435451 7.206650 6.013121 7.815021 6.976995 7.557864 8.250625 4.318190 5.230545 6.328976 6.826747 3.519796 3.482288 5.318798 7.127323 6.676321 7.961197 0.000000 C12H16N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:7,9,15,12,6,16,8,13,11,10,5,14,4,3,1,2/CRV:3.3,4.3,6.3,8.3,10.3,12.3,13.2,16.1/rA:32OO1NN2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s5;s3;s10;s4s10;s1s2s11;s12;s4s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6200498 0.4115015 0.2835682 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= 8256 NPrTT= 42000 LenC2= 7649 LenP2D= 25611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.585792218737 -725.556387029121 0.029405189616 -725.761117863737 -0.204730834616 -725.628192808686 0.132925055051 -725.847209508687 -0.219016700001 -725.874308848088 -0.027099339401 -725.874863781366 -0.000554933278 -725.875008087743 -0.000144306377 -725.875029922833 -0.000021835089 -725.875034368321 -0.000004445488 -725.874844890384 0.000189477937 -725.874845223140 -0.000000332755 -725.874845064237 0.000000158903 -725.874845336116 -0.000000271879 -725.874845350799 -0.000000014683 -725.874845351924 -0.000000001125 -725.874845351983 -0.000000000060 -725.874845352004 -0.000000000021 -725.874845352 18 7.223497319761e+02 -3.897121617663e+03 1.346333127401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.20D+02 5.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 6.68D+01 2.03D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 3.71D-01 6.63D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 2.32D-04 1.29D-03. 61 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 3.15D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 2.33D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 8.63D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.123 -14.887 136.558 -3.903 -8.320 124.623 270.443 -31.689 208.089 -24.960 -23.776 267.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.500S 2017-10-26T09:55:41.000+02:00 -18.81493 -18.77379 -14.00346 -14.00041 -10.04342 -9.94539 -9.94474 -9.93713 -9.93674 -9.92610 -9.92147 -9.92063 -9.91925 -9.89983 -9.89727 -9.89438 -1.02173 -0.94245 -0.86668 -0.85643 -0.74695 -0.73139 -0.70875 -0.67439 -0.67080 -0.59449 -0.57994 -0.57304 -0.55137 -0.53404 -0.49722 -0.47079 -0.45466 -0.44669 -0.44211 -0.43165 -0.41950 -0.41059 -0.39887 -0.39246 -0.38258 -0.37763 -0.36890 -0.35732 -0.35236 -0.34786 -0.34066 -0.33548 -0.32453 -0.30914 -0.28968 -0.28839 -0.28420 -0.27788 -0.25721 -0.23853 -0.23610 -0.20182 -0.17912 -0.06529 -0.05809 -0.04873 0.03228 0.06999 0.07720 0.08215 0.09677 0.09961 0.10438 0.10937 0.12057 0.12596 0.12977 0.13844 0.14082 0.15038 0.15222 0.15754 0.16129 0.16910 0.17103 0.17696 0.18574 0.18906 0.19798 0.20421 0.20935 0.21807 0.22253 0.23525 0.24483 0.24823 0.25420 0.26468 0.27536 0.28393 0.28835 0.29672 0.30843 0.31710 0.33216 0.33510 0.34461 0.35266 0.35951 0.36489 0.36952 0.37532 0.37725 0.38915 0.39709 0.40247 0.41663 0.41850 0.43019 0.44583 0.45712 0.47016 0.47793 0.49039 0.49870 0.51733 0.53615 0.54060 0.55051 0.56232 0.57401 0.59427 0.60244 0.61078 0.62321 0.64202 0.64460 0.65342 0.66476 0.69548 0.71113 0.74984 0.77297 0.79508 0.81680 0.84071 0.85226 0.85515 0.88006 0.89412 0.90203 0.92442 0.93674 0.95782 0.96826 0.98510 1.00597 1.01865 1.03994 1.05900 1.07757 1.10281 1.11770 1.13061 1.14432 1.17499 1.18473 1.19253 1.20058 1.22817 1.24796 1.27704 1.38202 1.39273 1.40665 1.45541 1.51587 1.56123 1.61604 1.70745 22.35083 22.39103 22.48933 22.53009 22.58321 22.58836 22.61114 22.63567 22.67237 22.67514 22.68418 22.72755 31.51328 31.56010 41.44444 41.52633 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.418534 -0.220737 -0.143022 0.003572 -0.143466 -0.448311 -0.409730 -0.369771 -0.393342 0.408259 -0.429759 -0.312888 -0.523826 0.166763 -0.202876 -0.336946 0.188897 0.219233 0.220898 0.193527 0.221875 0.242095 0.170441 0.213721 0.196571 0.281170 0.235015 0.287012 0.250780 0.231357 0.241504 0.380521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.038013 -0.220737 -0.143022 0.003572 0.045430 -0.008180 0.005671 0.042765 0.016950 0.408259 0.086426 -0.025877 -0.273046 0.166763 0.028481 -0.095442 0.00000 -7.07714059e-01 1.66547612e-01 6.13927771e-03 1.65123417e+02 -1.48865026e+01 1.36558020e+02 -3.90324320e+00 -8.32013870e+00 1.24622938e+02 -23.0262 -12.6139 -8.5999 -0.0006 -0.0005 0.0003 34.0391 41.0953 45.4496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0164 41.0203 45.3131 62.7810 89.8536 117.7909 181.7591 220.2478 237.7621 255.1466 308.2456 331.5791 345.4376 374.9928 399.9636 448.7347 484.5412 499.7549 536.9285 552.1803 602.9525 616.8511 633.6951 655.8019 727.7539 769.5028 800.4624 819.5041 832.9244 848.8366 878.1761 899.0931 925.4473 933.8158 953.7098 978.6388 989.6172 1005.9654 1006.8354 1027.6564 1033.4237 1051.2185 1076.8403 1101.6649 1109.4723 1120.2610 1143.3859 1181.4399 1191.8345 1209.0855 1222.6305 1242.7507 1252.3628 1262.7809 1278.9826 1291.1589 1307.4045 1320.4382 1334.6608 1338.6242 1348.4095 1350.7787 1373.7359 1382.7867 1414.5530 1440.5949 1451.8170 1457.1791 1462.2029 1465.8751 1474.7504 1556.6334 1584.1014 1679.5926 2813.8959 2832.2162 2868.2819 2969.6241 2989.0087 2992.7437 3037.5095 3038.1376 3050.6277 3054.7195 3059.6255 3108.2024 3129.5032 3140.2561 3163.8804 3518.3835 9.9672 4.8984 6.1477 3.1260 3.7130 3.6775 3.4153 2.6297 3.6411 5.0195 2.2424 4.4612 2.2294 2.9071 3.3495 2.9133 2.7237 1.9589 4.1538 2.5421 5.5345 4.1373 1.5018 4.6581 1.9770 3.3543 2.6438 1.6519 1.6913 4.1155 2.7291 1.7978 1.5473 1.7435 1.5059 2.1490 2.2283 1.9257 2.0686 2.9998 2.4694 2.1844 1.6191 1.8262 2.4989 2.0163 1.8290 1.7088 1.5176 1.5351 1.6804 1.4085 1.3901 1.3930 1.5592 1.3394 3.7239 1.5054 1.3445 1.4025 1.4534 1.4404 1.5103 1.4746 1.9906 1.1112 1.1247 1.8619 1.1443 1.0902 1.0946 5.5473 5.9404 8.4489 1.0799 1.0718 1.0704 1.0634 1.0611 1.0612 1.0876 1.0928 1.1019 1.0894 1.1026 1.0908 1.0877 1.0920 1.0999 1.0641 0.0068 0.0049 0.0074 0.0073 0.0177 0.0301 0.0665 0.0752 0.1213 0.1925 0.1255 0.2890 0.1567 0.2409 0.3157 0.3456 0.3768 0.2883 0.7055 0.4567 1.1855 0.9275 0.3553 1.1803 0.6169 1.1702 0.9981 0.6537 0.6913 1.7471 1.2400 0.8562 0.7808 0.8958 0.8070 1.2126 1.2858 1.1482 1.2355 1.8665 1.5538 1.4223 1.1062 1.3058 1.8123 1.4909 1.4088 1.4053 1.2701 1.3222 1.4800 1.2817 1.2846 1.3087 1.5027 1.3156 3.7503 1.5464 1.4111 1.4807 1.5570 1.5485 1.6792 1.6612 2.3468 1.3587 1.3967 2.3293 1.4415 1.3803 1.4026 7.9196 8.7828 14.0429 5.0378 5.0653 5.1883 5.5251 5.5852 5.6000 5.9124 5.9432 6.0416 5.9894 6.0815 6.2090 6.2761 6.3448 6.4872 7.7612 1.7870 0.6041 1.6152 1.1605 0.3523 1.2188 1.4172 1.3305 1.7957 0.6646 4.4276 2.9566 4.9441 0.1977 3.3203 8.1915 4.6510 25.1923 10.7211 15.6347 5.0227 15.3297 116.5078 4.7761 34.0281 14.4764 1.8833 38.2430 0.3367 1.3828 3.5951 1.1988 0.9371 4.4960 3.4401 38.3875 26.1534 10.3977 1.8151 71.9679 246.6361 18.8196 28.5049 7.5677 15.1022 7.4233 10.7174 6.2579 0.9840 11.6615 6.4740 15.5163 3.1830 0.3750 19.4487 8.7238 1.0185 19.0847 0.1575 0.7682 0.9966 3.8377 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