Gaussian 09 GINC-KIMIK2035 CBGUSER 000286155 EM64L-G09RevD.01 28-Mar-2018 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 216.15129999999988 0 1 AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28771.inp" -scrdir="/scratch/" chk=000286155.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 000286155 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 15 16 15 6 9 26 5 27 28 6 7 8 18 19 20 21 22 23 24 25 10 11 13 29 14 30 13 14 15 31 32 17 33 34 35 36 37 1.3844 1.4605 1.2133 1.4761 1.3966 1.0178 1.497 1.0147 1.0145 1.5651 1.5335 1.5416 1.1142 1.1162 1.0985 1.0947 1.0969 1.0941 1.0957 1.0954 1.4187 1.422 1.3858 1.0884 1.3869 1.0855 1.4095 1.407 1.4678 1.0951 1.0947 1.5154 1.1049 1.1048 1.0954 1.097 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 15 6 6 9 5 5 27 4 4 4 6 6 7 3 3 3 5 5 18 5 5 5 20 20 21 5 5 5 23 23 24 3 3 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 2 1 1 1 17 17 33 16 16 16 35 35 36 1 3 3 3 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 26 26 27 28 28 6 7 8 7 8 8 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 13 29 29 14 30 30 14 15 15 12 31 31 12 32 32 2 12 12 17 33 34 33 34 34 35 36 37 36 37 37 117.6217 122.6143 114.5238 117.3417 111.9706 111.9551 107.421 104.1713 108.9623 111.6275 111.0651 110.7595 110.1182 114.3692 107.5116 110.448 109.817 108.8241 105.4958 111.4042 112.2098 111.7026 107.392 106.7715 107.0588 112.2308 111.4513 111.6229 107.4636 107.5738 106.1871 122.1178 118.2298 119.5451 119.8243 119.9494 120.2222 119.7776 120.3569 119.8598 119.5709 118.4733 121.9558 120.6508 120.3788 118.9702 120.6259 120.2836 119.0901 120.7688 110.7574 128.4721 109.8536 108.6464 100.9038 112.5044 113.2885 110.9495 111.5658 111.5221 110.8653 108.0231 107.5655 107.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 9 9 9 26 26 26 6 6 26 26 27 27 27 28 28 28 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 11 11 3 3 10 10 9 9 29 29 9 9 30 30 14 14 15 15 13 13 15 15 13 13 14 14 1 1 1 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 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 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 2 12 17 33 34 5 18 19 5 18 19 10 11 10 11 6 7 8 6 7 8 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 29 13 29 14 30 14 30 12 31 12 31 12 32 12 32 10 31 10 31 11 32 11 32 1 2 1 2 35 36 37 35 36 37 35 36 37 -1.5712 178.8712 -78.6151 44.8431 161.5415 89.9925 -147.7866 -33.1645 -63.0413 59.1796 173.8017 17.6181 -166.1666 169.9439 -13.8408 -83.0355 158.3614 36.5269 156.2535 37.6503 -84.1842 176.6219 55.6677 -59.3488 -66.2228 172.8229 57.8064 56.4732 -64.4811 -179.4975 51.7384 -68.714 171.0517 -62.4506 177.097 56.8627 174.4836 54.0312 -66.2031 -65.3053 55.287 173.8386 50.2852 170.8775 -70.5709 173.5297 -65.878 52.6736 175.4459 -3.8265 -0.7211 -179.9935 -175.5599 3.5747 0.7557 179.8903 0.5296 -179.6222 179.8 -0.3517 -0.5988 179.6514 -179.7378 0.5124 -0.3648 179.7848 179.6741 -0.1763 0.4003 -179.847 -179.64 0.1127 178.0849 -1.4296 -1.8752 178.6103 -171.5192 -50.6226 68.6169 67.3129 -171.7905 -52.551 -59.5337 61.3629 -179.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8722 LenP2D= 28061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.45D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00312 0.00354 0.00440 0.00473 0.00553 0.00702 0.00894 0.01181 0.01651 0.01740 0.01850 0.01898 0.01969 0.02003 0.02018 0.02091 0.02134 0.02155 0.02164 0.02321 0.04429 0.04816 0.05084 0.05127 0.05354 0.05490 0.05527 0.05556 0.05594 0.05638 0.05735 0.05810 0.06176 0.06305 0.10012 0.11631 0.13494 0.13799 0.14521 0.15154 0.15620 0.15819 0.15955 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16021 0.16061 0.16087 0.16157 0.16281 0.21991 0.22045 0.22716 0.22826 0.23744 0.23852 0.24588 0.24985 0.25096 0.26029 0.27906 0.28474 0.28907 0.29166 0.30671 0.31358 0.32263 0.32782 0.33139 0.33184 0.33486 0.33870 0.33966 0.34065 0.34136 0.34184 0.34239 0.34272 0.34280 0.34371 0.34452 0.34751 0.35123 0.35367 0.35900 0.38273 0.40047 0.41329 0.43445 0.43928 0.44848 0.45143 0.45224 0.46050 0.46586 0.48265 0.51859 0.86151 RFO step: Lambda=-5.97499922D-08. 1 2 0.00047223 0.00000020 0.00000039 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.66269 2.81590 2.38236 2.76887 2.63272 1.92833 2.80927 1.94112 1.93861 2.95963 2.91702 2.94072 2.09798 2.08265 2.08702 2.09225 2.08459 2.09420 2.08936 2.09090 2.70284 2.70767 2.65038 2.06595 2.64632 2.07461 2.68481 2.68890 2.79290 2.07002 2.06662 2.89564 2.08706 2.08326 2.09056 2.08625 2.08393 2.02422 2.21710 2.03636 2.02811 1.98808 1.98263 1.94570 1.83595 1.88533 1.96632 1.93325 1.91978 1.92160 2.01715 1.89181 1.92651 1.87949 1.88469 1.85725 1.92618 1.93108 1.93588 1.88825 1.89750 1.88359 1.93442 1.92428 1.95077 1.88197 1.88978 1.88033 2.14733 2.07382 2.06201 2.09939 2.10192 2.08185 2.11287 2.08022 2.09009 2.06784 2.07166 2.14368 2.11898 2.10086 2.06333 2.10523 2.10078 2.07717 2.13436 1.95628 2.19253 1.93572 1.89682 1.81135 1.93767 1.95413 1.92368 1.91734 1.93579 1.92963 1.88974 1.88913 1.90112 -0.02197 3.12578 -1.49656 0.63816 2.68534 1.78400 -2.38846 -0.36075 -1.42135 0.68938 2.71709 -0.05450 3.08074 -3.13260 0.00264 -1.21252 3.00523 0.87883 2.81736 0.75193 -1.37448 3.10365 0.98628 -1.01281 -1.14664 3.01918 1.02008 0.98170 -1.13567 -3.13476 0.91005 -1.17930 3.01407 -1.09211 3.10174 1.01192 3.06381 0.97447 -1.11535 -1.03381 1.04863 3.13955 1.00839 3.09083 -1.10143 -3.13955 -1.05711 1.03381 3.12603 -0.02158 -0.00924 3.12633 -3.13225 0.00523 0.00330 3.14078 0.00852 -3.13818 -3.12713 0.00936 0.00354 3.14036 -3.13392 0.00291 -0.00158 -3.13818 3.13845 0.00185 -0.00445 -3.14134 3.13878 0.00189 3.13561 0.00043 -0.00762 3.14038 -3.06112 -0.97262 1.13821 1.11130 -3.08339 -0.97256 -1.04688 1.04162 -3.13074 0.00004 0.00000 0.00011 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00004 0.00006 0.00002 0.00002 0.00001 0.00014 -0.00001 -0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00010 0.00002 0.00004 -0.00003 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00007 0.00001 -0.00005 -0.00002 0.00002 -0.00006 -0.00002 0.00005 0.00003 0.00000 0.00000 -0.00003 -0.00006 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00005 0.00006 0.00007 0.00006 0.00014 0.00015 0.00015 -0.00003 -0.00007 0.00001 0.00050 0.00046 0.00054 0.00027 0.00034 -0.00026 -0.00019 -0.00004 0.00001 -0.00004 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0.00014 0.00015 0.00000 -0.00008 0.00029 0.00033 0.00033 0.00005 0.00024 0.00029 0.00121 0.00140 0.00145 0.00037 0.00039 -0.00079 -0.00076 -0.00025 -0.00011 -0.00013 0.00049 0.00063 0.00061 -0.00018 -0.00038 -0.00043 -0.00041 -0.00060 -0.00065 -0.00010 -0.00030 -0.00035 -0.00026 -0.00030 -0.00035 -0.00008 -0.00013 -0.00018 -0.00041 -0.00045 -0.00050 -0.00087 -0.00087 -0.00092 -0.00090 -0.00090 -0.00095 -0.00070 -0.00071 -0.00076 0.00003 -0.00003 0.00001 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00005 0.00006 0.00002 0.00002 -0.00002 -0.00007 0.00002 -0.00003 -0.00008 -0.00016 -0.00012 -0.00020 0.00048 0.00030 0.00042 0.00049 0.00030 0.00042 0.00038 0.00019 0.00031 2.66285 2.81589 2.38253 2.76885 2.63278 1.92835 2.80956 1.94116 1.93867 2.95954 2.91707 2.94065 2.09802 2.08263 2.08700 2.09220 2.08457 2.09417 2.08931 2.09088 2.70285 2.70765 2.65038 2.06596 2.64633 2.07461 2.68484 2.68890 2.79273 2.07000 2.06659 2.89572 2.08704 2.08328 2.09058 2.08619 2.08386 2.02420 2.21717 2.03640 2.02806 1.98781 1.98230 1.94557 1.83589 1.88518 1.96620 1.93323 1.91997 1.92176 2.01703 1.89194 1.92643 1.87962 1.88462 1.85726 1.92602 1.93111 1.93586 1.88835 1.89752 1.88363 1.93441 1.92422 1.95092 1.88201 1.88975 1.88024 2.14739 2.07384 2.06193 2.09944 2.10199 2.08174 2.11294 2.08016 2.09008 2.06780 2.07177 2.14361 2.11900 2.10089 2.06328 2.10522 2.10077 2.07718 2.13417 1.95639 2.19261 1.93586 1.89674 1.81120 1.93767 1.95411 1.92377 1.91719 1.93571 1.92961 1.88971 1.88927 1.90127 -0.02197 3.12570 -1.49626 0.63849 2.68567 1.78404 -2.38822 -0.36046 -1.42014 0.69078 2.71854 -0.05412 3.08113 -3.13339 0.00187 -1.21276 3.00512 0.87870 2.81785 0.75255 -1.37387 3.10346 0.98590 -1.01324 -1.14705 3.01857 1.01943 0.98160 -1.13597 -3.13511 0.90979 -1.17960 3.01372 -1.09219 3.10161 1.01175 3.06340 0.97402 -1.11585 -1.03468 1.04776 3.13863 1.00749 3.08992 -1.10239 -3.14025 -1.05782 1.03305 3.12606 -0.02161 -0.00924 3.12628 -3.13224 0.00524 0.00333 3.14082 0.00847 -3.13823 -3.12711 0.00937 0.00352 3.14039 -3.13395 0.00293 -0.00153 -3.13812 3.13846 0.00187 -0.00447 -3.14141 3.13879 0.00186 3.13553 0.00027 -0.00774 3.14018 -3.06064 -0.97232 1.13863 1.11179 -3.08308 -0.97213 -1.04650 1.04181 -3.13042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000013 0.002128 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.853282e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 15 16 15 6 9 26 5 27 28 6 7 8 18 19 20 21 22 23 24 25 10 11 13 29 14 30 13 14 15 31 32 17 33 34 35 36 37 1.409 1.4901 1.2607 1.4652 1.3932 1.0204 1.4866 1.0272 1.0259 1.5662 1.5436 1.5562 1.1102 1.1021 1.1044 1.1072 1.1031 1.1082 1.1056 1.1065 1.4303 1.4328 1.4025 1.0933 1.4004 1.0978 1.4207 1.4229 1.4779 1.0954 1.0936 1.5323 1.1044 1.1024 1.1063 1.104 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 15 6 6 9 5 5 27 4 4 4 6 6 7 3 3 3 5 5 18 5 5 5 20 20 21 5 5 5 23 23 24 3 3 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 2 1 1 1 17 17 33 16 16 16 35 35 36 1 3 3 3 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 26 26 27 28 28 6 7 8 7 8 8 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 13 29 29 14 30 30 14 15 15 12 31 31 12 32 32 2 12 12 17 33 34 33 34 34 35 36 37 36 37 37 115.9794 127.0305 116.6747 116.2023 113.9086 113.5962 111.4803 105.1924 108.0215 112.662 110.7673 109.9956 110.0998 115.574 108.3927 110.3811 107.687 107.9846 106.4124 110.3619 110.6428 110.918 108.1888 108.7186 107.9219 110.8344 110.2533 111.7711 107.8292 108.2764 107.7349 123.0332 118.8211 118.1447 120.2864 120.4314 119.2813 121.0584 119.1877 119.7535 118.4787 118.6973 122.824 121.4086 120.3705 118.2203 120.6208 120.3658 119.0129 122.2897 112.0864 125.6228 110.9085 108.6799 103.7825 111.0205 111.9632 110.2187 109.8556 110.9127 110.5594 108.2742 108.2391 108.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 9 9 9 26 26 26 6 6 26 26 27 27 27 28 28 28 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 11 11 3 3 10 10 9 9 29 29 9 9 30 30 14 14 15 15 13 13 15 15 13 13 14 14 1 1 1 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 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 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 2 12 17 33 34 5 18 19 5 18 19 10 11 10 11 6 7 8 6 7 8 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 29 13 29 14 30 14 30 12 31 12 31 12 32 12 32 10 31 10 31 11 32 11 32 1 2 1 2 35 36 37 35 36 37 35 36 -1.259 179.0941 -85.7464 36.5636 153.8586 102.2156 -136.8487 -20.6694 -81.4371 39.4987 155.678 -3.1223 176.5134 -179.4847 0.1511 -69.472 172.1872 50.3533 161.423 43.0822 -78.7517 177.826 56.5096 -58.03 -65.6976 172.986 58.4465 56.2472 -65.0693 -179.6088 52.1418 -67.5687 172.6937 -62.573 177.7165 57.979 175.5433 55.8329 -63.9047 -59.233 60.0819 179.8832 57.7764 177.0913 -63.1075 -179.8831 -60.5682 59.2331 179.1084 -1.2362 -0.5296 179.1258 -179.4644 0.2999 0.1892 179.9535 0.488 -179.8044 -179.1713 0.5363 0.2027 179.9296 -179.5603 0.1666 -0.0905 -179.8042 179.8197 0.106 -0.2551 -179.9857 179.8386 0.108 179.6574 0.0247 -0.4365 179.9307 -175.3894 -55.7273 65.2144 63.6729 -176.665 -55.7233 -59.9819 59.6802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259940 0.000000 6.313350 6.484011 0.000000 9.342684 8.882700 3.776994 0.000000 8.091149 7.879555 2.556275 1.497037 0.000000 7.442679 7.253212 1.476054 2.416145 1.565065 0.000000 7.373493 7.009832 3.119504 2.466714 1.533494 2.554663 0.000000 8.606078 8.755239 3.024212 2.513702 1.541564 2.556591 2.520763 0.000000 4.963675 5.104424 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AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339356 0.000000 6.421459 6.531529 0.000000 9.674674 9.119329 3.780691 0.000000 8.465431 8.138087 2.565340 1.486604 0.000000 7.599075 7.354780 1.465222 2.425525 1.566167 0.000000 7.929551 7.394504 3.130552 2.452067 1.543621 2.559308 0.000000 8.989299 9.013157 3.032296 2.532647 1.556160 2.557598 2.540749 0.000000 5.072301 5.155607 1.393176 4.789293 3.574918 2.558620 3.604172 4.193305 0.000000 4.857014 4.305019 2.481758 4.929620 3.941897 3.056098 3.588833 4.942125 1.430284 0.000000 4.181590 4.889162 2.432817 6.096628 4.786699 3.830742 4.783978 5.081461 1.432838 2.456035 0.000000 2.394939 2.438053 4.256737 7.319197 6.176252 5.295327 5.687055 6.870957 2.864357 2.462201 2.452667 0.000000 3.707810 2.902898 3.748685 6.272163 5.289369 4.456435 4.732469 6.239295 2.456855 1.402523 2.813989 1.420741 0.000000 2.781235 3.719145 3.721402 7.221788 5.943437 5.019999 5.687939 6.349558 2.466663 2.830644 1.400373 1.422905 2.443577 0.000000 1.409037 1.260690 5.734287 8.687805 7.580823 6.738755 6.964560 8.299006 4.341538 3.795303 3.823090 1.477941 2.493863 2.547320 0.000000 1.490108 2.749032 7.897047 11.064998 9.881865 9.040857 9.259937 10.434694 6.535617 6.205130 5.671110 3.766906 4.947985 4.270801 2.458713 0.000000 2.489599 3.324944 8.537232 11.513993 10.294698 9.658723 9.488123 10.789570 7.191012 6.821188 6.367768 4.488357 5.570916 5.013373 3.229404 1.532308 0.000000 8.343599 8.206692 2.099040 2.600078 2.177606 1.110205 3.498402 2.808091 3.332126 3.964196 4.449833 6.101298 5.337447 5.709081 7.550527 9.798943 10.513183 0.000000 7.465458 6.915355 2.118075 2.614629 2.175631 1.102092 2.760361 3.499954 2.716593 2.692615 4.114884 5.094693 4.044368 5.102028 6.458876 8.848631 9.505540 1.771605 0.000000 7.855553 7.009811 3.533242 2.641131 2.188337 2.825967 1.104403 3.505643 3.776386 3.348707 5.069313 5.558322 4.406277 5.816704 6.748924 9.124576 9.383136 3.786555 2.573581 0.000000 8.754169 8.207177 4.123017 2.772136 2.193995 3.527963 1.107171 2.757363 4.631749 4.626846 5.715282 6.596848 5.680489 6.591820 7.813648 10.044848 10.142056 4.346019 3.787494 1.791342 0.000000 7.021164 6.665825 2.807976 3.420138 2.194432 2.796438 1.103116 2.825720 2.994926 3.091819 3.982352 4.881477 4.106243 4.809360 6.145158 8.352106 8.530360 3.829365 3.095353 1.794022 1.787276 0.000000 9.557179 9.684798 3.326339 2.804816 2.208276 2.791536 3.511590 1.108205 4.650684 5.527934 5.479222 7.456639 6.868365 6.829828 8.919071 11.030334 11.492878 2.588050 3.794660 4.364175 3.784678 3.837243 0.000000 9.770817 9.726905 4.070934 2.801244 2.198930 3.523385 2.792380 1.105642 5.133920 5.763642 6.008033 7.679532 7.014609 7.214570 9.063617 11.184351 11.422268 3.794404 4.345670 3.784579 2.550095 3.200098 1.789099 0.000000 8.273967 8.518250 2.752987 3.493581 2.218811 2.848559 2.805061 1.106456 3.756292 4.684431 4.393307 6.303820 5.871559 5.643010 7.709529 9.714705 10.027795 3.245114 3.843918 3.839552 3.097714 2.640601 1.794833 1.786612 0.000000 6.731680 7.154985 1.020431 4.269248 3.033230 2.128516 3.783371 2.989173 2.058554 3.369574 2.557151 4.773370 4.515152 3.953474 6.235161 8.221692 8.872658 2.372370 2.989714 4.368797 4.648721 3.412920 3.069990 4.056685 2.524242 0.000000 10.283648 9.841356 4.107285 1.027197 2.121998 2.742694 3.381480 2.735977 5.274457 5.575355 6.522839 7.943667 6.956111 7.733606 9.350822 11.704798 12.233221 2.477418 3.058720 3.639732 3.683442 4.262835 2.586528 3.046566 3.771094 4.425135 0.000000 10.270088 9.615044 4.613212 1.025870 2.117388 3.344744 2.581165 2.941667 5.534251 5.568369 6.831073 7.929789 6.845414 7.901647 9.249902 11.626234 11.966820 3.613261 3.476435 2.739489 2.493457 3.651520 3.355916 2.820377 3.918580 5.104218 1.696845 0.000000 5.822923 4.948929 2.752809 4.236108 3.504053 2.759536 3.109315 4.764626 2.196570 1.093252 3.455641 3.444065 2.159201 3.923711 4.652828 7.104283 7.673040 3.694385 2.091304 2.600506 4.145983 2.934187 5.367637 5.509101 4.745574 3.758188 4.943667 4.821510 0.000000 4.820944 5.851386 2.652831 6.373432 5.023946 4.116062 5.233739 5.001739 2.189179 3.451305 1.097837 3.445365 3.911817 2.166148 4.710464 6.281415 6.969503 4.549092 4.630641 5.697298 6.094504 4.448077 5.256642 5.941496 4.206494 2.329996 6.675446 7.133982 4.367399 0.000000 4.051584 2.563581 4.648335 6.687718 5.867627 5.130958 5.162863 6.964981 3.452977 2.172673 3.909240 2.165699 1.095410 3.429300 2.669029 5.055529 5.601331 6.028699 4.536811 4.628442 6.048517 4.653405 7.638907 7.668858 6.694517 5.491828 7.431484 7.176193 2.491089 5.007056 0.000000 2.418772 4.028617 4.600372 8.202186 6.879250 5.973006 6.648728 7.130092 3.458678 3.924214 2.169188 2.174873 3.432755 1.093607 2.769212 3.824257 4.590253 6.594050 6.133257 6.847257 7.503571 5.718043 7.567191 7.981980 6.328141 4.652214 8.676706 8.884691 5.017219 2.498053 4.327286 0.000000 2.119989 2.416382 8.218497 11.235775 10.150885 9.254590 9.520262 10.846114 6.836955 6.318002 6.138044 4.001234 4.982619 4.761707 2.574298 1.104425 2.186732 10.005478 8.934865 9.260939 10.339791 8.690936 11.437383 11.613697 10.211529 8.639703 11.884363 11.799660 7.120669 6.854267 4.888255 4.495630 0.000000 2.053885 3.742331 8.346090 11.702795 10.484004 9.570044 9.974724 10.942834 7.032530 6.874918 6.015467 4.421406 5.704400 4.646805 3.286700 1.102413 2.197014 10.250679 9.445481 9.907267 10.783782 9.047808 11.465599 11.733244 10.176783 8.560577 12.280991 12.316306 7.832174 6.473227 5.929310 3.986847 1.810149 0.000000 3.443906 4.124716 9.628675 12.592369 11.388332 10.743481 10.561849 11.894557 8.275737 7.872922 7.443881 5.533536 6.587941 6.075843 4.203316 2.173324 1.106277 11.592117 10.562785 10.427836 11.202199 9.612211 12.598802 12.520053 11.130865 9.962134 13.317891 13.036633 8.701279 8.025704 6.536393 5.604885 2.550179 2.539230 0.000000 2.725237 4.015744 8.398123 11.451696 10.154984 9.593824 9.364996 10.497065 7.115694 6.931944 6.175830 4.642033 5.810477 4.892727 3.634092 2.185046 1.103994 10.443085 9.564567 9.385984 9.966361 8.347501 11.200181 11.095669 9.659261 8.632816 12.155318 11.892536 7.839841 6.646037 6.008097 4.340612 3.105351 2.552203 1.791251 0.000000 2.794253 2.856260 8.314646 11.025541 9.863092 9.324589 8.937765 10.448603 6.965525 6.425867 6.333153 4.283965 5.148732 5.037217 3.040561 2.179656 1.102770 10.244002 9.105025 8.758658 9.545696 8.018903 11.219815 11.024912 9.748035 8.752135 11.803224 11.411459 7.176453 7.052126 5.028762 4.839379 2.508501 3.108112 1.789863 1.795736 0.000000 1.4001188 0.1534259 0.1487362 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= 202 202 202 202 202 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8590 LenP2D= 27480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.941359497823 -765.993836514324 -0.052477016501 -766.217333214141 -0.223496699816 -765.173936324334 1.043396889807 -766.215152813603 -1.041216489269 -766.334606955762 -0.119454142159 -766.335502475685 -0.000895519923 -766.335859996018 -0.000357520333 -766.335908287712 -0.000048291694 -766.335912337257 -0.000004049545 -766.335969722920 -0.000057385663 -766.335969581417 0.000000141503 -766.335969972716 -0.000000391299 -766.335970064165 -0.000000091449 -766.335970086697 -0.000000022533 -766.335970088007 -0.000000001310 -766.335970088133 -0.000000000126 -766.335970088117 0.000000000016 -766.335970088154 -0.000000000037 -766.335970088 19 7.631842895129e+02 -4.162651226099e+03 1.445092821413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75955262e+00 1.25768912e+00 6.15587650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005518435 0.012483410 0.017357029 -0.017728852 -0.044177454 -0.053560410 0.005774250 -0.004644708 -0.014207367 -0.008035954 0.001796691 -0.000717917 0.005647328 -0.009799497 0.000582601 -0.002401741 -0.005629340 0.005053432 -0.004865875 -0.003010622 -0.002053547 -0.002887137 0.003225195 -0.000239468 0.009170168 0.001762045 0.012548504 0.007294445 -0.002249428 0.000848285 0.001673404 -0.002660096 -0.002059374 -0.004847695 -0.004598975 -0.006151696 -0.005422411 -0.004328032 -0.007128755 -0.007986352 0.008983623 0.005548864 0.017905701 0.029699088 0.039437706 -0.003944450 -0.000351216 0.008095777 -0.000658542 0.001542197 -0.010224766 0.000666712 0.003017230 -0.004032376 0.003743139 0.008769209 0.005175056 0.000412138 -0.004464369 -0.001397007 0.006117761 0.005365728 -0.003035127 -0.002535848 0.002023321 0.002709935 0.004728636 -0.003956037 0.006848633 0.003904427 0.001986054 -0.005374362 -0.006382883 0.004403781 0.002703728 -0.002315855 0.001448594 0.004866060 0.008005627 -0.004195112 0.011919400 0.001108730 0.003196019 -0.013914368 -0.000086370 -0.002080668 -0.002088488 0.003340117 0.004050833 0.005748041 -0.000971220 0.000294712 -0.000175870 0.000402308 -0.000930460 -0.000899379 -0.002731185 0.001069689 -0.000993499 -0.006157857 -0.000959166 -0.003944585 -0.006919084 0.000774141 -0.000169007 0.001343510 0.004424437 0.003439304 0.000122475 -0.002280818 -0.000514989 0.053560410 0.009935832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.348355350174 -766.348367685819 -0.000012335645 -766.348367411498 0.000000274322 -766.348367810474 -0.000000398976 -766.348367833600 -0.000000023126 -766.348367837370 -0.000000003771 -766.348367837555 -0.000000000185 -766.348367837571 -0.000000000016 -766.348367837560 0.000000000011 -766.348367838 9 7.624811183848e+02 -4.119904746278e+03 1.424195363362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85929 0.94807 0.90365 0.99203 1.21327 1.20931 0.19631 0.42547 0.41792 1.13252 0.85919 0.97219 0.85904 1.27322 1.06129 1.04496 0.42798 0.34897 0.29727 1.15906 0.83124 0.81025 0.74123 0.95395 1.10605 1.06594 0.10484 0.34360 0.28488 1.15933 0.83112 0.83097 0.79620 0.97139 1.14096 0.95912 0.25224 0.47295 0.17556 1.17448 0.81407 0.73831 0.44850 0.81036 0.83179 0.87231 -0.01030 0.00234 0.03699 1.17435 0.81414 0.73188 0.64439 0.82540 0.88619 0.91580 0.11153 0.15536 0.21162 1.17424 0.81427 0.72460 0.70171 0.91546 0.92589 0.87087 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0.22514 0.51671 0.25140 0.51548 0.26952 0.51113 0.22462 0.51260 0.22150 0.51011 0.25766 0.51667 0.26764 0.50769 0.28055 0.50899 0.26815 0.50826 0.23953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.297709 -0.276619 -0.401031 -0.589839 0.281154 -0.470644 -0.719870 -0.728292 0.482782 -0.345624 -0.429687 0.232786 -0.377989 -0.322484 0.176590 -0.256971 -0.667870 0.215255 0.250338 0.225874 0.207244 0.238252 0.202134 0.220651 0.220190 0.288232 0.257606 0.273743 0.231892 0.214996 0.264249 0.265900 0.232232 0.215686 0.211765 0.222866 0.252215 0.00000 1.81172053e+00 9.77410684e-01 9.12169064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6049 2.4843 2.3185 5.7230 -75.8404 -106.6674 -100.4979 -2.6150 -0.2064 0.1874 18.4949 -12.3322 -6.1627 -2.6150 -0.2064 0.1874 4.4364 -20.3597 -10.2815 -20.4744 33.4781 15.8349 15.1132 3.0636 -3.8671 4.1163 -6875.9328 -575.0847 -686.7056 21.0201 -253.1945 121.5903 -48.1093 -219.8438 -27.9061 -1574.4431 -1467.0731 -207.2365 -104.1128 -77.7225 24.6264 0 -766.3483678 4.903E-9 2.644E-5 13.7504721,-9.1686607,-4.5818113,-1.9441657,-0.1534631,0.1393599 C01 [X(C13H20N2O2)] 1.8117205 0.9774107 0.9121691 @ -0.000046738 0.000003662 0.000022600 -0.000053924 -0.000044136 -0.000084738 0.000023069 -0.000021998 0.000001833 0.000030834 -0.000049248 -0.000025957 -0.000049945 0.000062286 0.000046213 0.000007700 0.000003053 -0.000008527 -0.000000994 0.000006607 -0.000040115 0.000013627 -0.000022677 0.000002072 0.000000012 -0.000001974 0.000000167 -0.000008989 0.000010303 0.000006191 -0.000000653 -0.000012308 -0.000002342 -0.000067233 -0.000015918 -0.000037748 0.000029940 -0.000001995 -0.000008832 -0.000010907 0.000000803 0.000008470 0.000139186 0.000046805 0.000097111 -0.000011389 -0.000010136 -0.000005085 0.000013448 0.000029376 -0.000035953 0.000006174 -0.000024645 0.000006737 0.000001225 0.000006569 -0.000012515 0.000004298 0.000008782 0.000009271 -0.000009724 0.000003204 0.000015527 0.000004980 0.000001452 0.000007073 -0.000010653 -0.000002364 -0.000005003 -0.000012194 -0.000003528 0.000013589 0.000011473 0.000003554 0.000005351 0.000001186 0.000002247 -0.000009159 -0.000003139 0.000005393 0.000000869 0.000000722 0.000020547 -0.000007133 -0.000005883 0.000001627 -0.000013767 0.000002468 -0.000012398 0.000001216 -0.000004303 0.000010568 -0.000003794 0.000005798 -0.000010653 -0.000000051 0.000013934 0.000004790 -0.000007644 0.000010432 0.000005110 0.000011738 -0.000007597 0.000007495 0.000015539 -0.000008598 -0.000014242 0.000013563 -0.000007646 0.000003989 0.000023234 216.15129999999988 AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000286155 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29454.inp" -scrdir="/scratch/" chk=000286155-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 000286155 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000064 0.036539 0.011304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.887582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.8799130118 210 488 210 64 64 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339356 0.000000 6.421459 6.531529 0.000000 9.674674 9.119329 3.780690 0.000000 8.465431 8.138086 2.565339 1.486604 0.000000 7.599075 7.354780 1.465222 2.425525 1.566168 0.000000 7.929552 7.394504 3.130552 2.452066 1.543621 2.559309 0.000000 8.989300 9.013157 3.032297 2.532647 1.556160 2.557599 2.540750 0.000000 5.072301 5.155606 1.393176 4.789293 3.574918 2.558620 3.604173 4.193306 0.000000 4.857014 4.305019 2.481758 4.929620 3.941897 3.056098 3.588833 4.942126 1.430284 0.000000 4.181591 4.889163 2.432817 6.096628 4.786699 3.830741 4.783978 5.081460 1.432837 2.456036 0.000000 2.394939 2.438053 4.256737 7.319197 6.176252 5.295327 5.687055 6.870957 2.864357 2.462202 2.452668 0.000000 3.707809 2.902897 3.748685 6.272163 5.289369 4.456436 4.732470 6.239296 2.456855 1.402523 2.813990 1.420741 0.000000 2.781235 3.719145 3.721401 7.221787 5.943436 5.019998 5.687939 6.349558 2.466662 2.830644 1.400373 1.422905 2.443577 0.000000 1.409037 1.260690 5.734286 8.687805 7.580823 6.738755 6.964560 8.299006 4.341537 3.795303 3.823091 1.477940 2.493863 2.547320 0.000000 1.490107 2.749032 7.897046 11.064997 9.881864 9.040857 9.259937 10.434694 6.535616 6.205130 5.671110 3.766905 4.947985 4.270802 2.458713 0.000000 2.489599 3.324944 8.537231 11.513993 10.294697 9.658722 9.488123 10.789569 7.191011 6.821188 6.367768 4.488356 5.570915 5.013373 3.229404 1.532307 0.000000 8.343599 8.206691 2.099040 2.600078 2.177607 1.110205 3.498402 2.808091 3.332126 3.964195 4.449832 6.101298 5.337447 5.709080 7.550526 9.798942 10.513182 0.000000 7.465458 6.915355 2.118075 2.614628 2.175631 1.102092 2.760361 3.499955 2.716593 2.692615 4.114884 5.094694 4.044368 5.102028 6.458876 8.848631 9.505540 1.771605 0.000000 7.855553 7.009811 3.533242 2.641131 2.188338 2.825968 1.104403 3.505643 3.776386 3.348707 5.069313 5.558323 4.406277 5.816704 6.748924 9.124575 9.383136 3.786556 2.573581 0.000000 8.754169 8.207177 4.123017 2.772135 2.193995 3.527963 1.107171 2.757363 4.631749 4.626846 5.715282 6.596848 5.680489 6.591819 7.813648 10.044848 10.142056 4.346019 3.787493 1.791341 0.000000 7.021165 6.665825 2.807976 3.420138 2.194431 2.796438 1.103116 2.825721 2.994926 3.091819 3.982353 4.881477 4.106244 4.809359 6.145158 8.352105 8.530359 3.829365 3.095352 1.794021 1.787275 0.000000 9.557178 9.684797 3.326339 2.804816 2.208275 2.791536 3.511589 1.108204 4.650684 5.527934 5.479221 7.456639 6.868364 6.829827 8.919070 11.030333 11.492877 2.588051 3.794659 4.364174 3.784678 3.837243 0.000000 9.770817 9.726905 4.070934 2.801243 2.198930 3.523385 2.792380 1.105642 5.133920 5.763642 6.008033 7.679532 7.014609 7.214570 9.063618 11.184351 11.422268 3.794404 4.345670 3.784578 2.550095 3.200098 1.789099 0.000000 8.273967 8.518249 2.752987 3.493581 2.218810 2.848559 2.805061 1.106456 3.756292 4.684431 4.393306 6.303820 5.871559 5.643009 7.709529 9.714705 10.027794 3.245115 3.843917 3.839551 3.097713 2.640601 1.794833 1.786613 0.000000 6.731680 7.154985 1.020432 4.269249 3.033230 2.128516 3.783372 2.989173 2.058554 3.369575 2.557151 4.773370 4.515152 3.953473 6.235161 8.221692 8.872657 2.372370 2.989715 4.368797 4.648721 3.412920 3.069990 4.056685 2.524242 0.000000 10.283648 9.841356 4.107285 1.027198 2.121998 2.742694 3.381480 2.735977 5.274457 5.575355 6.522838 7.943668 6.956111 7.733606 9.350822 11.704798 12.233220 2.477419 3.058720 3.639732 3.683442 4.262835 2.586527 3.046565 3.771094 4.425135 0.000000 10.270088 9.615043 4.613212 1.025870 2.117388 3.344744 2.581164 2.941668 5.534251 5.568369 6.831073 7.929790 6.845414 7.901646 9.249902 11.626234 11.966819 3.613262 3.476434 2.739488 2.493456 3.651519 3.355916 2.820377 3.918580 5.104218 1.696846 0.000000 5.822923 4.948929 2.752809 4.236108 3.504053 2.759536 3.109315 4.764627 2.196570 1.093252 3.455641 3.444066 2.159202 3.923711 4.652828 7.104283 7.673040 3.694384 2.091304 2.600506 4.145983 2.934187 5.367636 5.509101 4.745574 3.758188 4.943667 4.821509 0.000000 4.820944 5.851385 2.652831 6.373432 5.023946 4.116062 5.233739 5.001740 2.189179 3.451305 1.097836 3.445364 3.911817 2.166147 4.710464 6.281414 6.969502 4.549092 4.630641 5.697298 6.094504 4.448077 5.256642 5.941496 4.206494 2.329996 6.675446 7.133982 4.367398 0.000000 4.051584 2.563581 4.648334 6.687718 5.867627 5.130957 5.162863 6.964981 3.452976 2.172673 3.909240 2.165699 1.095409 3.429299 2.669028 5.055529 5.601331 6.028699 4.536812 4.628442 6.048517 4.653405 7.638907 7.668858 6.694516 5.491828 7.431485 7.176193 2.491089 5.007056 0.000000 2.418772 4.028617 4.600372 8.202186 6.879250 5.973006 6.648729 7.130092 3.458677 3.924214 2.169189 2.174872 3.432755 1.093607 2.769212 3.824257 4.590253 6.594049 6.133257 6.847257 7.503571 5.718043 7.567190 7.981980 6.328141 4.652214 8.676705 8.884691 5.017220 2.498053 4.327285 0.000000 2.119989 2.416383 8.218497 11.235775 10.150885 9.254590 9.520262 10.846115 6.836955 6.318002 6.138044 4.001233 4.982619 4.761707 2.574298 1.104425 2.186732 10.005477 8.934865 9.260939 10.339791 8.690936 11.437383 11.613697 10.211529 8.639703 11.884364 11.799660 7.120669 6.854267 4.888255 4.495630 0.000000 2.053884 3.742331 8.346089 11.702794 10.484003 9.570044 9.974724 10.942834 7.032529 6.874918 6.015467 4.421405 5.704399 4.646805 3.286700 1.102413 2.197013 10.250678 9.445481 9.907266 10.783781 9.047808 11.465598 11.733244 10.176782 8.560577 12.280990 12.316306 7.832174 6.473227 5.929309 3.986847 1.810148 0.000000 3.443906 4.124716 9.628675 12.592369 11.388332 10.743481 10.561850 11.894557 8.275737 7.872923 7.443882 5.533536 6.587940 6.075844 4.203316 2.173324 1.106278 11.592117 10.562786 10.427837 11.202200 9.612212 12.598802 12.520054 11.130865 9.962134 13.317891 13.036633 8.701279 8.025704 6.536392 5.604886 2.550179 2.539230 0.000000 2.725237 4.015743 8.398122 11.451695 10.154984 9.593824 9.364996 10.497065 7.115694 6.931944 6.175831 4.642032 5.810476 4.892727 3.634092 2.185046 1.103993 10.443085 9.564566 9.385984 9.966361 8.347501 11.200180 11.095669 9.659261 8.632816 12.155318 11.892535 7.839841 6.646037 6.008096 4.340612 3.105351 2.552203 1.791251 0.000000 2.794253 2.856260 8.314646 11.025541 9.863092 9.324589 8.937765 10.448603 6.965525 6.425867 6.333154 4.283965 5.148731 5.037217 3.040561 2.179656 1.102770 10.244001 9.105025 8.758659 9.545696 8.018903 11.219815 11.024913 9.748035 8.752135 11.803224 11.411459 7.176453 7.052126 5.028761 4.839379 2.508501 3.108112 1.789863 1.795736 0.000000 C13H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,7,8,16,13,14,10,11,6,12,9,15,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1/rA:37OO1NNCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s5;s5;s3;s9;s9;;s10s12;s11s12;s1s2s12;s1;s16;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s4;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4001188 0.1534259 0.1487362 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= 10153 NPrTT= 51138 LenC2= 8590 LenP2D= 27480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.958139941324 -766.089478122623 -0.131338181299 -766.160136842929 -0.070658720306 -765.471801052147 0.688335790782 -766.287222768578 -0.815421716431 -766.331851830810 -0.044629062232 -766.347768518005 -0.015916687195 -766.348321860927 -0.000553342922 -766.348379773456 -0.000057912529 -766.348386613067 -0.000006839611 -766.348401477475 -0.000014864407 -766.348401154175 0.000000323299 -766.348402033518 -0.000000879343 -766.348402311542 -0.000000278024 -766.348402370286 -0.000000058744 -766.348402373344 -0.000000003058 -766.348402373609 -0.000000000265 -766.348402373657 -0.000000000048 -766.348402373673 -0.000000000016 -766.348402374 19 7.624810012037e+02 -4.119904646387e+03 1.424195329797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140810. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 6.47D+02 2.11D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.84D+02 2.77D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 4.97D-01 5.55D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.36D-04 7.70D-04. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.67D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.35D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 8.46D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.604 -9.225 150.762 9.056 5.671 106.623 465.177 -42.130 315.870 19.975 21.628 163.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2216.600S 2018-03-28T02:27:35.000+02:00 -18.78321 -18.73530 -14.02291 -13.97909 -10.00615 -9.95597 -9.94750 -9.94169 -9.93540 -9.90473 -9.90357 -9.90326 -9.90218 -9.89929 -9.89190 -9.88601 -9.88185 -0.98113 -0.90437 -0.86511 -0.81517 -0.76822 -0.70394 -0.68939 -0.67485 -0.66879 -0.62810 -0.62560 -0.58650 -0.55080 -0.54900 -0.50656 -0.49297 -0.48514 -0.45735 -0.45181 -0.43918 -0.41465 -0.40936 -0.39894 -0.39214 -0.38842 -0.38143 -0.37508 -0.37319 -0.36895 -0.35027 -0.34573 -0.34048 -0.33580 -0.32988 -0.32915 -0.32566 -0.30994 -0.30617 -0.30071 -0.29446 -0.27555 -0.25880 -0.23594 -0.22398 -0.20844 -0.18878 -0.17243 -0.06007 -0.03354 0.02632 0.04700 0.05536 0.06897 0.08984 0.10328 0.10850 0.10892 0.11176 0.11595 0.11846 0.12134 0.12792 0.13530 0.14450 0.15489 0.15540 0.15888 0.16397 0.16806 0.17452 0.17741 0.18454 0.18602 0.18914 0.19898 0.20316 0.20796 0.21380 0.21793 0.22205 0.23293 0.24082 0.25905 0.26652 0.27057 0.27463 0.28502 0.28752 0.29454 0.30232 0.30523 0.31205 0.31729 0.32243 0.32948 0.33003 0.33577 0.34860 0.36251 0.36420 0.36914 0.37368 0.38515 0.39082 0.39098 0.40703 0.41642 0.41953 0.43058 0.43321 0.44011 0.46453 0.46747 0.47720 0.48080 0.48775 0.50076 0.52183 0.53417 0.54366 0.54639 0.55319 0.58224 0.61135 0.62731 0.64073 0.64833 0.66518 0.68507 0.71400 0.72738 0.73583 0.76979 0.78090 0.79910 0.83121 0.85107 0.85162 0.86519 0.87939 0.90202 0.92845 0.93727 0.94216 0.95314 0.96176 0.97308 0.98006 0.98831 1.00543 1.01784 1.03972 1.06207 1.06850 1.08782 1.09303 1.10154 1.11060 1.11786 1.12546 1.13433 1.14404 1.19056 1.19703 1.23059 1.27628 1.27757 1.28381 1.29103 1.35229 1.38238 1.42357 1.49069 1.57219 1.69908 1.77588 22.28400 22.49190 22.50349 22.50602 22.57999 22.59390 22.61905 22.62553 22.63686 22.64615 22.67929 22.73640 22.79099 31.48469 31.53990 41.53692 41.58050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.297721 -0.276678 -0.400943 -0.589968 0.281156 -0.470535 -0.719817 -0.728370 0.482685 -0.345716 -0.429557 0.232703 -0.377808 -0.322609 0.176772 -0.257115 -0.667773 0.215236 0.250381 0.225864 0.207241 0.238227 0.202138 0.220651 0.220221 0.288220 0.257630 0.273772 0.231927 0.214943 0.264162 0.265925 0.232249 0.215718 0.211753 0.222849 0.252188 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 O O N N C C C C C C C C C C C C C -0.297721 -0.276678 -0.112723 -0.058565 0.281156 -0.004919 -0.048485 -0.085361 0.482685 -0.113789 -0.214614 0.232703 -0.113646 -0.056684 0.176772 0.190853 0.019017 0.00000 -1.83046846e+00 1.21242643e+00 5.00564534e-01 2.83603766e+02 -9.22534150e+00 1.50762319e+02 9.05623320e+00 5.67073527e+00 1.06623295e+02 -2.2818 0.0007 0.0009 0.0010 7.7001 16.1103 26.4965 37.5402 51.8508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0320 37.5207 51.8355 57.5511 64.6808 94.1318 112.3926 124.3363 180.7763 205.7684 218.4582 232.6439 241.3155 278.6990 283.5297 297.0103 318.0657 331.9440 354.6799 372.8755 415.1736 416.9076 425.5086 463.8655 475.3978 493.0947 510.8965 573.9249 611.1965 620.3536 634.1223 676.3432 730.2618 735.1475 751.5684 793.8350 816.9787 819.3680 836.6996 845.0719 898.1812 913.4008 934.2210 964.6098 971.5972 983.6785 990.0225 1003.3611 1009.8848 1047.2430 1057.0224 1093.4546 1095.7512 1129.7174 1153.6788 1179.4626 1184.8845 1215.7686 1255.8610 1261.6269 1282.0573 1292.2346 1315.1751 1322.4048 1348.3291 1358.9391 1371.3365 1382.0628 1390.1411 1391.7372 1443.8990 1453.8904 1458.9033 1462.5982 1465.6083 1469.9084 1480.9966 1485.0626 1485.9315 1486.4746 1531.2091 1573.2215 1612.4090 1631.1734 1635.3493 2960.6116 2969.1344 2980.6605 2989.8777 3024.2692 3054.8517 3067.3563 3073.6681 3081.2452 3083.7419 3088.8245 3100.7587 3111.3992 3114.5486 3146.1627 3169.2594 3173.9119 3432.2585 3551.1112 3560.6080 4.1769 3.0661 3.8474 3.2226 3.9236 5.2195 4.9089 3.0072 1.7521 1.3060 1.3041 4.1033 1.1624 3.1220 2.5885 1.2211 3.3458 3.0102 2.5096 2.7063 3.0435 2.6993 2.3377 2.4292 1.6555 2.2995 2.5408 2.9429 5.1583 1.5234 6.4745 4.1156 3.2964 3.6859 4.7006 3.0712 1.5063 1.2870 1.7876 3.4870 1.8904 1.8896 1.4286 1.7416 1.3500 1.3490 3.5239 1.4273 2.5060 1.8732 3.3403 2.7081 2.1393 1.4572 1.6579 1.7435 1.1905 2.4749 1.8933 2.4559 1.1173 1.6178 1.6504 2.0135 1.5290 1.2947 1.2558 2.3193 1.2368 1.3711 3.8838 1.1082 1.0745 1.0441 1.0962 1.0699 1.5399 1.0555 1.1383 1.0944 3.0537 4.4479 8.8523 6.5595 1.0998 1.0365 1.0669 1.0382 1.0362 1.0589 1.0988 1.0987 1.0978 1.0939 1.0981 1.1031 1.0999 1.0897 1.1051 1.0880 1.0945 1.0948 1.0449 1.0762 1.0970 0.0017 0.0025 0.0061 0.0063 0.0097 0.0272 0.0365 0.0274 0.0337 0.0326 0.0367 0.1308 0.0399 0.1429 0.1226 0.0635 0.1994 0.1954 0.1860 0.2217 0.3091 0.2764 0.2494 0.3080 0.2204 0.3294 0.3907 0.5711 1.1353 0.3454 1.5339 1.1092 1.0357 1.1737 1.5644 1.1403 0.5924 0.5091 0.7373 1.4672 0.8985 0.9288 0.7346 0.9548 0.7509 0.7691 2.0350 0.8466 1.5058 1.2104 2.1989 1.9077 1.5134 1.0957 1.3001 1.4290 0.9847 2.1553 1.7594 2.3032 1.0820 1.5917 1.6819 2.0746 1.6378 1.4087 1.3914 2.6101 1.4082 1.5647 4.7707 1.3801 1.3474 1.3160 1.3873 1.3620 1.9900 1.3715 1.4808 1.4247 4.2184 6.4862 13.5599 10.2830 1.7330 5.3526 5.5417 5.4343 5.4575 5.7063 6.0414 6.0904 6.1109 6.1191 6.1527 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