Gaussian 09 GINC-KIMIK2019 CBGUSER 000047214 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7323.inp" -scrdir="/scratch/" chk=000047214.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 9 16 16 6 12 13 7 14 15 16 17 33 8 9 8 10 18 11 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 1.363 1.4076 1.2274 1.4118 1.4486 1.4487 1.4103 1.4494 1.4494 1.3796 1.4445 1.0153 1.3949 1.3949 1.395 1.3948 1.0871 1.395 1.3948 1.0862 1.0867 1.0955 1.0956 1.0948 1.0958 1.0946 1.0956 1.0959 1.0959 1.095 1.0959 1.0959 1.095 1.0927 1.0924 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 7 7 14 16 16 17 3 3 8 4 4 8 6 6 7 1 1 6 7 7 11 9 9 10 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 2 5 5 5 34 34 35 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 12 13 13 14 15 15 17 33 33 8 9 9 8 10 10 7 18 18 6 11 11 11 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 34 35 36 35 36 36 114.873 120.3705 120.3646 119.2618 120.4193 120.4245 119.1531 123.5591 118.2217 118.2189 119.4074 120.6026 119.99 120.0087 119.9881 120.0032 120.0025 119.1333 120.8537 120.9212 119.0767 120.002 119.998 121.8582 118.1398 120.0043 120.3913 119.6043 111.2018 110.9915 110.6757 107.3045 107.8519 108.6829 111.7264 110.6108 110.6424 108.678 107.1298 107.9073 111.4953 111.106 110.7617 106.6664 109.1418 107.4997 111.4877 111.1355 110.7554 106.6921 109.1286 107.4714 123.7158 110.6762 125.6079 108.1851 111.4148 108.1654 109.8709 109.3104 109.8428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 14 14 15 15 7 7 7 15 15 15 7 7 7 14 14 14 17 17 33 33 16 16 16 33 33 33 3 3 9 9 3 3 8 8 4 4 10 10 4 4 8 8 1 1 6 6 7 7 19 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 16 16 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 11 2 5 8 9 8 9 21 22 23 21 22 23 24 25 26 24 25 26 8 10 8 10 27 28 29 27 28 29 30 31 32 30 31 32 1 2 1 2 34 35 36 34 35 36 7 18 7 18 1 11 1 11 6 18 6 18 11 19 11 19 10 20 10 20 9 20 9 20 90.0687 -90.013 -0.118 -179.9902 59.9999 -119.9953 -120.6446 59.3602 162.2618 42.8841 -77.881 -17.1008 -136.4785 102.7564 26.1914 -95.0187 145.4617 -154.446 84.3439 -35.1757 149.9378 -29.9992 -30.7094 149.3536 -41.9545 -160.7975 79.7938 138.6845 19.8415 -99.5672 -41.6925 -160.5824 80.0293 137.6684 18.7785 -100.6098 -179.9953 0.1355 0.1815 -179.6877 122.9028 2.0298 -118.7956 -57.274 -178.147 61.0276 -179.9996 1.1659 -0.0044 -178.8389 -0.0813 -179.9987 179.9235 0.0061 -179.9386 -1.1245 -0.0017 178.8124 179.943 -0.8 0.0061 179.263 -179.9207 0.1886 -0.0017 -179.8924 -0.0044 179.8872 -179.2887 0.6029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8908 LenP2D= 28743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.25D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00149 0.00527 0.00914 0.01093 0.01160 0.01215 0.01323 0.01454 0.01651 0.01814 0.01888 0.01980 0.02000 0.02096 0.02124 0.02157 0.02159 0.02186 0.02196 0.02247 0.02597 0.06648 0.07140 0.07226 0.07240 0.07356 0.07434 0.07510 0.07534 0.07687 0.07745 0.07844 0.15434 0.15634 0.15889 0.15939 0.15967 0.15997 0.16000 0.16002 0.16008 0.16018 0.16023 0.16039 0.16065 0.16072 0.16082 0.16155 0.16238 0.16349 0.16736 0.21786 0.21944 0.22345 0.23094 0.23400 0.24138 0.24731 0.25006 0.25017 0.25181 0.25521 0.27191 0.30511 0.33351 0.33908 0.34080 0.34136 0.34138 0.34153 0.34177 0.34225 0.34256 0.34265 0.34294 0.34375 0.34496 0.34506 0.34651 0.35180 0.35293 0.35435 0.35751 0.37689 0.38391 0.38807 0.39499 0.41043 0.41562 0.42323 0.43724 0.44874 0.45114 0.45959 0.46529 0.46730 0.47899 0.49181 0.50133 0.56007 0.91067 RFO step: Lambda=-9.59254029D-09. 1 2 0.00035097 0.00000008 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.71113 2.70942 2.36186 2.68078 2.77207 2.78996 2.65263 2.77074 2.76861 2.60387 2.76598 1.92736 2.68605 2.70017 2.69910 2.70108 2.06266 2.64815 2.65991 2.06391 2.06978 2.08846 2.08451 2.11034 2.07628 2.09071 2.10652 2.09704 2.08210 2.09775 2.09726 2.08203 2.09922 2.09077 2.08202 2.08988 2.04234 2.07079 2.08551 1.98526 2.09127 2.09849 2.09335 2.13084 2.04591 2.10579 2.11620 2.11894 2.04751 2.10603 2.11096 2.06610 2.13620 2.06309 2.08345 2.10789 2.06468 2.11060 2.08601 2.11605 2.08088 2.11934 2.06353 2.09990 1.89722 1.92250 1.98299 1.88680 1.87699 1.89463 1.92206 1.91652 1.94809 1.89484 1.89438 1.88678 1.95114 1.91075 1.95482 1.88136 1.88030 1.88273 1.95028 1.91089 1.95775 1.88118 1.88023 1.88061 2.18861 1.87467 2.21978 1.94666 1.88163 1.94324 1.89484 1.90039 1.89581 1.45576 -1.67899 0.09246 -3.06487 0.28342 -2.82174 -2.27757 0.90045 2.86285 0.79854 -1.33131 -0.82749 -2.89179 1.26154 -0.59594 -2.68162 1.50945 3.09943 1.01375 -1.07836 3.10986 -0.01670 -0.04491 3.11172 -1.03134 -3.11480 1.08088 2.12339 0.03993 -2.04758 -1.00473 -3.08752 1.10886 2.12367 0.04089 -2.04592 -3.10723 0.01827 -0.00397 3.12152 2.03405 -0.04459 -2.12242 -1.06791 3.13664 1.05880 -3.11144 0.06262 -0.00484 -3.11396 -0.00034 3.13423 -3.10688 0.02769 3.13248 -0.04194 -0.02377 3.08499 -3.12620 -0.00841 0.03009 -3.13531 3.11305 0.00233 -0.02169 -3.13241 -0.00814 3.10194 -3.12641 -0.01633 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00005 -0.00002 -0.00003 -0.00001 -0.00008 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00009 0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00011 0.00015 0.00009 0.00011 0.00016 0.00013 -0.00006 -0.00008 -0.00017 -0.00018 -0.00017 0.00005 0.00004 0.00005 -0.00001 -0.00005 -0.00005 -0.00020 -0.00024 -0.00024 0.00008 0.00007 0.00004 0.00004 -0.00012 -0.00014 -0.00012 -0.00009 -0.00011 -0.00008 -0.00028 -0.00030 -0.00026 -0.00031 -0.00034 -0.00029 -0.00001 0.00001 0.00015 0.00017 0.00013 0.00011 0.00011 -0.00004 -0.00006 -0.00006 0.00004 0.00002 0.00006 0.00004 -0.00001 -0.00004 -0.00003 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00005 0.00003 -0.00001 0.00002 0.00006 0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00007 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00036 0.00038 -0.00027 -0.00026 -0.00012 -0.00009 -0.00015 -0.00012 -0.00024 -0.00022 -0.00021 -0.00022 -0.00020 -0.00019 -0.00033 -0.00031 -0.00032 -0.00037 -0.00034 -0.00036 -0.00004 -0.00006 -0.00026 -0.00029 0.00017 0.00018 0.00015 0.00039 0.00040 0.00038 0.00008 0.00004 0.00006 -0.00015 -0.00018 -0.00017 -0.00016 -0.00015 0.00003 0.00004 0.00023 0.00023 0.00023 0.00004 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00010 0.00008 -0.00003 -0.00005 -0.00001 -0.00012 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00008 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00006 -0.00002 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00009 0.00001 -0.00008 -0.00003 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00047 0.00052 -0.00018 -0.00015 0.00003 0.00004 -0.00021 -0.00019 -0.00041 -0.00040 -0.00038 -0.00017 -0.00016 -0.00014 -0.00035 -0.00036 -0.00038 -0.00057 -0.00058 -0.00060 0.00004 0.00001 -0.00022 -0.00025 0.00004 0.00004 0.00004 0.00030 0.00030 0.00030 -0.00020 -0.00026 -0.00020 -0.00046 -0.00052 -0.00046 -0.00017 -0.00014 0.00018 0.00021 0.00036 0.00034 0.00034 0.00000 -0.00002 -0.00003 0.00006 0.00003 0.00005 0.00002 -0.00004 -0.00009 -0.00003 -0.00008 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00002 -0.00007 -0.00005 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 2.71124 2.70950 2.36183 2.68073 2.77206 2.78984 2.65265 2.77077 2.76862 2.60386 2.76598 1.92735 2.68609 2.70013 2.69908 2.70108 2.06266 2.64816 2.65991 2.06390 2.06978 2.08846 2.08450 2.11033 2.07630 2.09070 2.10655 2.09703 2.08210 2.09775 2.09726 2.08203 2.09921 2.09077 2.08201 2.08989 2.04227 2.07081 2.08559 1.98528 2.09126 2.09846 2.09338 2.13088 2.04595 2.10572 2.11618 2.11899 2.04747 2.10600 2.11095 2.06614 2.13619 2.06312 2.08343 2.10788 2.06465 2.11064 2.08599 2.11608 2.08088 2.11933 2.06353 2.09991 1.89724 1.92249 1.98300 1.88678 1.87700 1.89461 1.92207 1.91652 1.94819 1.89485 1.89430 1.88675 1.95109 1.91075 1.95483 1.88139 1.88032 1.88273 1.95028 1.91088 1.95772 1.88124 1.88025 1.88058 2.18861 1.87466 2.21979 1.94663 1.88165 1.94325 1.89486 1.90037 1.89579 1.45623 -1.67847 0.09228 -3.06501 0.28345 -2.82170 -2.27778 0.90025 2.86243 0.79814 -1.33169 -0.82767 -2.89196 1.26140 -0.59628 -2.68198 1.50907 3.09886 1.01317 -1.07896 3.10990 -0.01669 -0.04513 3.11147 -1.03130 -3.11476 1.08092 2.12369 0.04023 -2.04728 -1.00493 -3.08778 1.10866 2.12321 0.04036 -2.04638 -3.10740 0.01813 -0.00379 3.12173 2.03442 -0.04425 -2.12208 -1.06791 3.13661 1.05878 -3.11138 0.06265 -0.00479 -3.11394 -0.00037 3.13414 -3.10690 0.02761 3.13247 -0.04192 -0.02375 3.08504 -3.12624 -0.00843 0.03003 -3.13535 3.11303 0.00231 -0.02166 -3.13238 -0.00810 3.10198 -3.12639 -0.01631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001738 0.000351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.135777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 9 16 16 6 12 13 7 14 15 16 17 33 8 9 8 10 18 11 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 1.4347 1.4338 1.2498 1.4186 1.4669 1.4764 1.4037 1.4662 1.4651 1.3779 1.4637 1.0199 1.4214 1.4289 1.4283 1.4294 1.0915 1.4013 1.4076 1.0922 1.0953 1.1052 1.1031 1.1167 1.0987 1.1064 1.1147 1.1097 1.1018 1.1101 1.1098 1.1018 1.1109 1.1064 1.1018 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 12 7 7 14 16 16 17 3 3 8 4 4 8 6 6 7 1 1 6 7 7 11 9 9 10 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 2 5 5 5 34 34 35 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 12 13 13 14 15 15 17 33 33 8 9 9 8 10 10 7 18 18 6 11 11 11 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 34 35 36 35 36 36 117.0172 118.6474 119.4909 113.7468 119.8211 120.2344 119.9402 122.0884 117.2221 120.6526 121.2491 121.4062 117.3135 120.6665 120.9491 118.379 122.3952 118.2062 119.3728 120.773 118.2975 120.9283 119.5197 121.2409 119.2255 121.4293 118.2318 120.3151 108.7028 110.151 113.6171 108.1055 107.5435 108.5544 110.1259 109.8087 111.6176 108.5664 108.54 108.1046 111.7922 109.4778 112.0027 107.7938 107.7335 107.8727 111.7428 109.4858 112.1707 107.7836 107.7292 107.7512 125.398 107.4109 127.1842 111.5352 107.8094 111.3392 108.5661 108.8843 108.6222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 14 14 15 15 7 7 7 15 15 15 7 7 7 14 14 14 17 17 33 33 16 16 16 33 33 33 3 3 9 9 3 3 8 8 4 4 10 10 4 4 8 8 1 1 6 6 7 7 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 9 9 16 16 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 11 2 5 8 9 8 9 21 22 23 21 22 23 24 25 26 24 25 26 8 10 8 10 27 28 29 27 28 29 30 31 32 30 31 32 1 2 1 2 34 35 36 34 35 36 7 18 7 18 1 11 1 11 6 18 6 18 11 19 11 19 10 20 10 20 9 20 9 83.4089 -96.1989 5.2976 -175.6038 16.2387 -161.674 -130.4954 51.5919 164.0289 45.7532 -76.2784 -47.4119 -165.6876 72.2807 -34.1447 -153.6454 86.4852 177.5845 58.0837 -61.7857 178.1816 -0.9569 -2.5733 178.2882 -59.0916 -178.4648 61.9298 121.6611 2.2878 -117.3175 -57.567 -176.9016 63.533 121.6773 2.3426 -117.2228 -178.0311 1.0466 -0.2277 178.85 116.5426 -2.5546 -121.6056 -61.1868 179.716 60.665 -178.2724 3.588 -0.2773 -178.417 -0.0193 179.5781 -178.011 1.5865 179.478 -2.4033 -1.3617 176.757 -179.1179 -0.482 1.7243 -179.6398 178.3644 0.1335 -1.2427 -179.4736 -0.4666 177.7279 -179.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325069 0.000000 2.814471 3.631592 0.000000 5.562958 5.987597 4.852968 0.000000 2.292587 2.319842 4.326143 7.623023 0.000000 2.399546 3.311676 1.411849 3.705313 4.382085 0.000000 4.152674 4.719139 3.701917 1.410300 6.233122 2.416188 0.000000 3.667577 4.305234 2.423467 2.429586 5.691156 1.394930 1.395008 0.000000 1.363050 2.670946 2.438108 4.200045 3.532515 1.394936 2.789745 2.415974 0.000000 3.653133 4.293975 4.201783 2.429143 5.668214 2.789985 1.394785 2.416070 2.416083 0.000000 2.377389 3.296943 3.711486 3.704836 4.352263 2.416160 2.415840 2.789722 1.394978 1.394815 0.000000 3.895787 3.923276 1.448593 5.358116 4.921287 2.481894 4.402311 3.086128 3.556882 5.086416 4.744174 0.000000 3.019311 4.411845 1.448694 5.908305 4.342168 2.481909 4.741722 3.548434 3.101822 5.093591 4.417426 2.499741 0.000000 6.415323 6.993614 6.089623 1.449402 8.521024 4.856237 2.481866 3.702855 5.089373 2.911933 4.283646 6.735819 7.009865 0.000000 6.424110 6.568285 5.155082 1.449429 8.360646 4.286983 2.481954 2.915828 5.090271 3.700443 4.854685 5.296354 6.320345 2.499680 0.000000 1.407607 1.227420 3.401666 6.287307 1.379589 3.194621 4.914396 4.422044 2.335220 4.404525 3.170296 4.037676 3.799036 7.224039 7.008617 0.000000 3.675567 2.900047 5.427761 8.730290 1.444472 5.580227 7.379587 6.840782 4.810779 6.816457 5.550391 5.731459 5.517548 9.664920 9.374840 2.488568 0.000000 4.541617 5.074343 2.632493 2.673510 6.461838 2.145748 2.164118 1.087126 3.395212 3.406839 3.876637 2.938224 3.735968 4.026219 2.636825 5.237029 7.561236 0.000000 4.509661 5.033102 5.287567 2.689702 6.406888 3.875724 2.173604 3.412515 3.387478 1.086198 2.134104 6.145713 6.150895 2.646494 4.039533 5.191314 7.499029 4.323312 0.000000 2.619479 3.481769 4.593615 4.577020 4.239431 3.403530 3.397925 3.876366 2.158835 2.150319 1.086663 5.640321 5.145512 4.931262 5.797306 3.255681 5.371618 4.963293 2.443966 0.000000 4.351245 4.370251 2.108653 6.438270 4.976992 3.382804 5.462204 4.131481 4.310949 6.080788 5.599149 1.095510 2.586560 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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 1.13220 0.85947 0.93598 0.88996 1.02150 1.30867 1.15590 0.18996 0.46838 0.35146 1.13246 0.85923 0.97190 0.83735 1.26146 1.07664 1.06875 0.40486 0.39451 0.24143 1.15893 0.83139 0.78896 0.71620 1.17744 1.02085 0.93892 0.34465 0.17170 0.08788 1.15899 0.83130 0.79916 0.69837 0.93983 1.06900 1.11298 0.07646 0.22211 0.28224 1.15906 0.83132 0.81906 0.67928 0.94594 1.20720 0.98732 0.09472 0.49355 0.15989 1.17434 0.81387 0.75982 0.33622 0.91525 0.85962 0.82222 -0.12889 -0.14107 0.19817 1.17437 0.81401 0.76599 0.29674 0.83254 0.95124 0.80995 -0.09949 -0.26375 0.19648 1.17424 0.81392 0.74463 0.54374 0.91542 0.92353 0.83087 0.14516 0.18922 0.26641 1.17423 0.81388 0.76482 0.27563 0.75801 0.96051 0.89000 -0.05006 -0.02442 0.18567 1.17426 0.81408 0.74502 0.52749 0.91914 0.91979 0.82355 0.08016 0.12443 0.26520 1.17434 0.81398 0.75137 0.54330 0.92797 0.93017 0.77814 0.06579 0.13520 0.24500 1.17424 0.81438 0.73465 0.69061 0.94708 0.90954 0.84408 0.20385 0.19446 0.14359 1.17424 0.81438 0.73473 0.68681 0.92062 0.93129 0.84592 0.19818 0.19274 0.15069 1.17422 0.81439 0.73465 0.69284 0.88571 0.89081 0.92844 0.17835 0.15553 0.21058 1.17422 0.81439 0.73469 0.69376 0.93555 0.88471 0.88475 0.22149 0.15093 0.17248 1.17448 0.81438 0.79847 0.12027 0.85394 0.79276 0.83920 0.08276 0.14668 0.10962 1.17420 0.81442 0.73476 0.68705 0.85110 0.95309 0.90800 0.12518 0.19118 0.17450 0.51826 0.23061 0.52033 0.24238 0.51803 0.24434 0.51664 0.26472 0.51525 0.23235 0.52119 0.26933 0.51603 0.25159 0.52015 0.26123 0.51829 0.26760 0.51548 0.24487 0.51632 0.25956 0.51935 0.26024 0.51535 0.24193 0.51626 0.25794 0.51953 0.26134 0.49492 0.18339 0.51737 0.25490 0.50794 0.22017 0.51754 0.25445 0.3800 -0.8697 1.1847 1.5180 -69.8794 -95.5479 -105.5620 -0.5429 6.1201 3.7369 20.4504 -5.2182 -15.2322 -0.5429 6.1201 3.7369 47.4527 13.2868 8.8391 4.3949 26.1173 1.4156 1.9923 -2.5733 5.2683 -2.0785 -3960.0607 -1283.4041 -513.7634 80.0638 49.1370 -4.7132 0.3496 6.1860 -9.7598 -993.3934 -870.8166 -313.6393 17.7542 -2.3971 6.2178 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 0 218.14729999999992 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386170 0.000000 2.902222 3.667492 0.000000 5.680088 6.183726 4.935210 0.000000 2.266408 2.354237 4.300907 7.743881 0.000000 2.489500 3.432237 1.418608 3.773580 4.414019 0.000000 4.276589 4.928563 3.793490 1.403711 6.360788 2.497157 0.000000 3.761785 4.446651 2.474850 2.460820 5.751103 1.421399 1.428302 0.000000 1.434671 2.823363 2.483276 4.246620 3.598896 1.428867 2.842985 2.434319 0.000000 3.741387 4.527003 4.288417 2.465185 5.803855 2.869922 1.429352 2.454342 2.449911 0.000000 2.434780 3.513835 3.763556 3.740459 4.473759 2.462451 2.450898 2.802195 1.401340 1.407563 0.000000 4.331021 4.641748 1.466915 5.137391 5.522045 2.481855 4.298993 2.881887 3.787052 5.151787 4.926935 0.000000 2.966411 4.284616 1.476383 6.079090 4.078526 2.500850 4.891493 3.669702 3.089257 5.185609 4.428832 2.464915 0.000000 6.530610 7.014963 6.251490 1.466215 8.585132 4.980446 2.483383 3.799841 5.141513 2.868380 4.275889 6.569784 7.336156 0.000000 6.544705 6.936760 5.141396 1.465086 8.540177 4.290890 2.487568 2.870718 5.136736 3.805426 4.937717 4.927808 6.334809 2.537815 0.000000 1.433765 1.249843 3.421745 6.435491 1.377910 3.273284 5.073388 4.519834 2.445969 4.570837 3.325406 4.652623 3.632958 7.286187 7.241236 0.000000 3.671515 2.921150 5.405652 8.895278 1.463694 5.637253 7.549186 6.932577 4.908589 7.004406 5.719177 6.445183 5.238647 9.721425 9.651917 2.486732 0.000000 4.644707 5.203061 2.685815 2.692222 6.514909 2.162955 2.181927 1.091513 3.420797 3.443918 3.893178 2.517541 3.898862 4.151829 2.498850 5.328441 7.641893 0.000000 4.596506 5.287275 5.380164 2.731089 6.567526 3.961734 2.203447 3.457151 3.428493 1.092173 2.162231 6.220650 6.246648 2.531665 4.189876 5.374443 7.721451 4.365730 0.000000 2.616611 3.669037 4.629813 4.635980 4.346774 3.441200 3.448451 3.897052 2.148370 2.176514 1.095280 5.884426 5.112074 4.925190 5.923240 3.381758 5.531314 4.988102 2.493723 0.000000 4.785814 4.923840 2.100697 6.232633 5.563836 3.377657 5.374334 3.962723 4.532221 6.149298 5.781637 1.105166 2.616036 7.662138 5.982348 4.905592 6.320562 3.613721 7.227903 6.663083 0.000000 4.668126 4.514101 2.117424 4.751985 5.834099 2.684966 4.049739 2.757884 3.965289 4.991660 4.935993 1.103075 3.401660 6.166318 4.467499 4.812724 6.652873 2.326121 6.006317 5.917483 1.787699 0.000000 5.028047 5.636484 2.170605 5.025885 6.425553 2.953560 4.382155 3.001359 4.341506 5.402243 5.364798 1.116742 2.885443 6.481986 4.610434 5.564654 7.438064 2.345556 6.436435 6.377810 1.792357 1.802178 0.000000 2.209905 3.971329 2.122074 6.253401 3.372578 2.645226 4.957636 3.954877 2.686016 4.945138 3.968629 3.407912 1.098722 7.372186 6.742330 3.067496 4.669414 4.439521 5.942776 4.463215 3.631674 4.216789 3.869366 0.000000 3.565977 4.475859 2.123861 7.005442 4.068786 3.378225 5.833502 4.553979 3.937463 6.142658 5.326047 2.715151 1.106355 8.298708 7.171252 3.869588 4.995759 4.681575 7.211313 5.948964 2.393289 3.644243 3.267558 1.790335 0.000000 3.811123 5.339706 2.152891 6.174251 5.087322 3.020956 5.116238 3.906028 3.744601 5.539869 4.950572 2.774982 1.114722 7.443232 6.307522 4.666613 6.285390 3.963500 6.573967 5.682496 2.977112 3.820827 2.749562 1.796849 1.798085 0.000000 6.505735 7.306240 6.512389 2.142266 8.634811 5.192588 2.809396 4.153192 5.176127 2.845002 4.184514 6.999752 7.425947 1.109706 3.294813 7.411665 9.848941 4.623028 2.319183 4.704371 8.097226 6.749250 6.870420 7.342163 8.453145 7.462019 0.000000 7.567047 7.989970 7.042304 2.107387 9.621585 5.855911 3.391242 4.567638 6.158044 3.954691 5.360170 7.185062 8.158263 1.101799 2.575592 8.308000 10.743556 4.701662 3.619418 6.026946 8.273580 6.728099 6.989546 8.282877 9.104639 8.191302 1.786808 0.000000 6.519467 6.711111 6.541610 2.145144 8.422623 5.227207 2.831973 4.186792 5.201232 2.873107 4.209435 6.930131 7.686886 1.110081 3.271070 7.108651 9.457285 4.671470 2.334139 4.715063 7.987816 6.427707 7.007145 7.654472 8.601809 7.941332 1.792805 1.788009 0.000000 6.486235 6.549614 4.848520 2.140758 8.302736 4.170746 2.804380 2.839719 5.142616 4.153177 5.129425 4.429656 6.168578 3.294568 1.109821 6.991624 9.303229 2.304518 4.664531 6.145474 5.416469 3.776328 4.233904 6.677433 6.880015 6.256571 4.178155 3.381843 3.761819 0.000000 7.575476 7.905441 6.241059 2.106480 9.576564 5.376822 3.393220 3.956114 6.153480 4.570651 5.817687 5.973555 7.429534 2.575277 1.101765 8.260050 10.671670 3.587769 4.739577 6.738414 7.005081 5.464481 5.609672 7.830296 8.264981 7.367553 3.381826 2.136926 3.317906 1.786759 0.000000 6.585474 7.260037 4.922534 2.146816 8.632916 4.238763 2.851468 2.890849 5.224865 4.203912 5.200245 4.637402 5.957306 3.272949 1.110860 7.410083 9.814195 2.300496 4.706147 6.225454 5.673901 4.387994 4.095730 6.436260 6.808753 5.748550 3.764325 3.319089 4.156817 1.793479 1.787231 0.000000 2.319773 3.221651 4.468441 7.996336 1.019912 4.605074 6.593406 5.978622 3.752034 6.000544 4.627664 5.775327 3.942060 8.828392 8.813637 2.055380 2.169058 6.747369 6.757891 4.453118 5.822673 6.245664 6.565388 3.063812 3.984220 4.823053 8.764455 9.876017 8.755329 8.677066 9.862038 8.804115 0.000000 4.273996 3.655656 6.355358 9.552253 2.134335 6.451931 8.204207 7.723727 5.550074 7.498902 6.175458 7.469080 6.144932 10.260468 10.416100 3.203925 1.106390 8.508683 8.106073 5.797001 7.392747 7.671229 8.439518 5.456524 5.967672 7.153259 10.318815 11.311259 9.935173 10.124750 11.411812 10.613843 2.582588 0.000000 3.927613 2.455730 5.405024 8.631943 2.083920 5.583482 7.350768 6.767865 4.943920 6.867980 5.695518 6.308232 5.521022 9.448307 9.348830 2.535900 1.101757 7.446368 7.567377 5.575314 6.204175 6.336730 7.364859 5.098284 5.287937 6.619231 9.686077 10.436551 9.104454 8.908869 10.333829 9.610010 3.016005 1.792821 0.000000 4.305484 3.695670 5.620493 9.563452 2.131553 6.103585 8.216642 7.446046 5.560079 7.799302 6.527026 6.537509 5.274997 10.490547 10.207260 3.230252 1.105917 8.048917 8.589215 6.435643 6.231242 6.836328 7.519582 4.810741 4.813888 6.285200 10.637193 11.489503 10.294025 9.813004 11.255455 10.288089 2.576600 1.799775 1.793067 0.000000 0.8276613 0.2546661 0.2144672 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= 202 203 203 203 203 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8853 LenP2D= 28529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -781.961721360904 -781.928863338091 0.032858022814 -782.187949260194 -0.259085922103 -782.138797557517 0.049151702677 -782.285270816919 -0.146473259402 -782.322133249422 -0.036862432504 -782.322419649172 -0.000286399749 -782.322648432498 -0.000228783326 -782.322657644452 -0.000009211954 -782.322796358347 -0.000138713895 -782.322796401780 -0.000000043433 -782.322796858214 -0.000000456434 -782.322796918204 -0.000000059989 -782.322796943645 -0.000000025441 -782.322796946459 -0.000000002814 -782.322796946485 -0.000000000026 -782.322796946544 -0.000000000059 -782.322796946535 0.000000000010 -782.322796947 18 7.795691505780e+02 -4.341212456392e+03 1.521595802190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49488489e-01 -3.42174785e-01 4.66100312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044227416 0.000342146 0.017729970 -0.011725890 0.004461809 -0.037039965 0.002175126 0.001098628 0.004317161 0.003773561 0.000224961 0.001044415 -0.019109887 -0.002301900 0.009523486 0.006591932 -0.022909546 -0.004573188 -0.033616035 -0.003134919 -0.009936605 0.000739955 -0.006774066 -0.006723475 -0.034189035 0.013207396 0.003404199 0.007069530 0.020212816 0.009062115 -0.002729675 0.003765745 0.004570205 -0.005045719 0.000147086 -0.001379369 0.004930431 0.001615042 -0.000929207 -0.000829371 0.002950279 -0.002327072 -0.001354204 -0.002915451 0.001896547 0.025476571 -0.002736690 0.016427984 0.003409715 -0.000646660 0.003920951 -0.001473398 -0.003966729 0.000055896 -0.005088009 0.003020332 -0.000914097 0.004865477 0.004198722 0.000583556 0.004963488 -0.003010147 0.002263047 0.000343605 0.004032045 -0.005874042 -0.007885242 -0.009366730 -0.007139143 -0.002369193 0.003566038 0.003493933 0.012466310 0.001574871 0.006186412 -0.001023720 -0.008228154 0.000035105 0.003277447 0.002458056 0.005960355 -0.004266046 -0.003595397 -0.001643163 -0.002986785 0.012734546 -0.001253923 0.005583557 -0.002078540 -0.004165666 -0.004714793 0.003338141 -0.000186299 -0.002535785 -0.013000069 0.000038350 -0.002099827 -0.000801148 0.004892412 0.008088382 0.007318576 -0.002921730 -0.004121428 0.000262883 -0.003075855 0.009181535 -0.005063971 -0.005323299 0.044227416 0.009962684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.349742603200 -782.349754532697 -0.000011929497 -782.349754492139 0.000000040558 -782.349754595224 -0.000000103085 -782.349754607656 -0.000000012432 -782.349754609254 -0.000000001598 -782.349754609349 -0.000000000094 -782.349754609357 -0.000000000008 -782.349754609 8 7.785205079517e+02 -4.302674487897e+03 1.502898206826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785731 -18.731036 -14.022871 -14.009784 -14.001086 -10.030598 -9.931349 -9.930749 -9.930037 -9.926393 -9.923218 -9.921871 -9.912639 -9.907385 -9.887788 -9.879824 -9.878495 -0.989854 -0.916805 -0.855754 -0.846913 -0.841010 -0.745818 -0.673348 -0.669187 -0.650620 -0.642050 -0.638895 -0.587412 -0.581207 -0.538481 -0.524208 -0.509364 -0.484707 -0.460928 -0.439850 -0.421812 -0.418423 -0.406297 -0.404640 -0.402813 -0.395396 -0.389705 -0.376809 -0.368364 -0.359118 -0.356862 -0.350639 -0.347539 -0.346707 -0.339448 -0.338273 -0.331001 -0.322029 -0.317519 -0.300036 -0.296188 -0.243759 -0.234640 -0.220992 -0.213827 -0.209628 -0.157854 -0.143098 -0.011713 -0.001244 0.010053 0.057284 0.077625 0.077900 0.087142 0.095823 0.098301 0.104027 0.108916 0.115944 0.117575 0.136161 0.137982 0.146242 0.147520 0.150110 0.153679 0.158776 0.159482 0.171475 0.175063 0.178594 0.184766 0.188640 0.191788 0.193753 0.214374 0.216454 0.224584 0.226206 0.233399 0.236898 0.242413 0.250353 0.258895 0.272171 0.273800 0.290257 0.302180 0.311879 0.320419 0.321897 0.330196 0.333432 0.339837 0.348916 0.352848 0.355939 0.361818 0.367351 0.371880 0.378904 0.389452 0.400052 0.407915 0.413226 0.429263 0.443637 0.447297 0.457146 0.462562 0.469669 0.481525 0.497838 0.507427 0.526298 0.537655 0.545909 0.558320 0.581649 0.586301 0.600983 0.622528 0.626778 0.654616 0.658768 0.680147 0.683617 0.713241 0.740746 0.760501 0.771797 0.774546 0.814633 0.842361 0.847167 0.852698 0.880096 0.885910 0.904445 0.919055 0.926737 0.951449 0.959598 0.993421 0.997983 1.032811 1.045040 1.053175 1.060580 1.063249 1.064579 1.078098 1.093851 1.104664 1.106760 1.115986 1.123049 1.138865 1.141512 1.151153 1.178298 1.189910 1.205073 1.236290 1.266863 1.282654 1.330646 1.387576 1.403341 1.481031 1.559333 1.592185 1.704992 1.782723 22.317680 22.380334 22.533913 22.545207 22.558378 22.578248 22.593955 22.609652 22.621643 22.686671 22.753563 22.812782 31.472742 31.558493 31.591825 41.555208 41.572817 29.115907 29.117427 22.046472 22.047462 22.048085 15.960042 15.955834 15.956861 15.955833 15.958373 15.957971 15.957987 15.957603 15.957550 15.954211 15.953250 15.954792 2.425454 2.742712 1.819109 1.904393 1.997864 1.585474 1.667688 1.516119 1.528138 1.615684 1.448439 1.643917 1.592537 1.729738 1.472772 1.593099 1.468273 1.371210 1.304740 1.446619 1.490428 1.076686 1.196326 1.238573 1.130573 1.959693 1.196791 1.425761 1.530156 0.994177 1.340125 1.358430 1.179193 1.255226 1.521272 1.242178 1.330267 1.467882 1.499286 1.500716 1.595625 2.192979 1.557346 2.139700 1.914681 1.577531 1.619015 1.472968 1.735154 2.374950 1.723855 1.437085 1.528292 1.195855 1.168322 1.499449 1.222808 1.389247 1.288109 1.516867 1.341849 1.421808 1.016995 1.047105 1.124844 1.082492 1.460411 1.382069 1.160876 0.998506 1.250594 1.358090 1.321294 1.306609 1.551537 1.270832 1.375351 1.588473 1.700183 1.519491 1.885687 1.495127 1.397772 1.539416 1.442117 1.815213 1.653246 2.035077 2.054319 1.607436 1.946400 1.664181 1.258826 1.262297 1.823219 2.253534 1.742854 2.091167 2.187313 1.985241 1.957008 1.766131 1.835323 1.619803 1.863384 2.230166 2.233747 2.006318 2.307934 2.106411 1.911294 1.914903 2.286298 1.828146 2.318904 2.036990 2.343819 2.091735 2.512798 2.597674 2.643153 2.276240 2.196134 2.707034 2.163788 2.140618 2.166733 2.421211 2.672140 2.519669 2.413040 2.333231 2.577178 2.862600 2.757507 3.031515 2.913927 2.918224 2.838203 2.990080 2.869681 2.809772 2.889125 2.908506 2.804528 2.609626 2.704424 2.711094 2.627096 2.563077 2.722981 2.694605 2.583780 2.686090 2.615902 2.687391 2.813745 2.661468 2.695388 2.736757 2.774243 2.784164 2.820723 2.759584 3.052207 2.807922 2.763334 3.520430 2.972484 3.171391 3.975910 4.293668 5.079682 5.399908 57.407206 57.397124 57.390693 57.392676 57.390093 57.393955 57.396864 57.411478 57.407208 57.394866 57.399769 57.383082 80.073700 80.069531 80.069822 105.843960 105.843948 7.785205079517D+02 PT5349.800S 2017-05-13T06:46:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.313470 -0.248585 -0.236927 -0.190448 -0.377344 0.390450 0.521923 -0.547148 0.251722 -0.393121 -0.365283 -0.656472 -0.649604 -0.665532 -0.666977 0.267438 -0.613472 0.251137 0.237287 0.237626 0.218646 0.252392 0.209487 0.232383 0.218618 0.214110 0.239648 0.224122 0.220411 0.242727 0.225802 0.219130 0.321691 0.227723 0.271893 0.228016 0.00000 -10.03060 -9.93135 -9.93075 -9.93004 -9.92639 -9.92322 -9.92187 -9.91264 -9.90739 -9.88779 -9.87982 -9.87850 -0.98985 -0.91680 -0.85575 -0.84691 -0.84101 -0.74582 -0.67335 -0.66919 -0.65062 -0.64205 -0.63890 -0.58741 -0.58121 -0.53848 -0.52421 -0.50936 -0.48471 -0.46093 -0.43985 -0.42181 -0.41842 -0.40630 -0.40464 -0.40281 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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 1.13231 0.85940 0.93853 0.91247 1.00093 1.29408 1.14444 0.23283 0.48180 0.37508 1.13252 0.85918 0.97580 0.84586 1.26129 1.07571 1.04625 0.41669 0.39056 0.24708 1.15915 0.83113 0.81041 0.74339 1.07568 0.97038 1.02650 0.23468 0.13518 0.19658 1.15905 0.83125 0.80444 0.70271 0.95131 0.96370 1.18704 0.10047 0.08673 0.37766 1.15908 0.83131 0.81952 0.68946 0.94269 1.19236 0.99386 0.09262 0.47609 0.18316 1.17439 0.81392 0.76098 0.35371 0.90051 0.85191 0.81783 -0.15981 -0.05286 0.17662 1.17441 0.81400 0.76466 0.33408 0.82743 0.93059 0.80800 -0.08015 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0.51110 0.25716 0.51105 0.25593 0.51376 0.27055 0.51141 0.26291 0.49160 0.18508 0.51155 0.26225 0.50459 0.22364 0.51182 0.26310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.371888 -0.250943 -0.183079 -0.164360 -0.380153 0.362806 0.445530 -0.513735 0.242236 -0.388984 -0.361828 -0.655857 -0.653456 -0.644259 -0.650121 0.291988 -0.604509 0.249689 0.236332 0.232719 0.223875 0.249197 0.197231 0.274363 0.215130 0.206361 0.230579 0.212646 0.231733 0.233016 0.215695 0.225680 0.323317 0.226197 0.271771 0.225080 0.00000 -2.01824807e-01 -7.53325833e-01 4.94307498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5130 -1.9148 1.2564 2.3469 -67.7696 -94.0929 -106.9967 -1.3587 9.0648 5.1789 21.8501 -4.4731 -17.3770 -1.3587 9.0648 5.1789 30.0390 -0.0197 4.9444 -4.0609 24.5105 2.0341 2.5423 -4.6851 4.7051 -1.1996 -4035.2689 -1415.0018 -450.7062 17.8963 31.5644 -65.1580 -34.2359 -51.4456 -53.8367 -1021.5868 -905.0027 -316.3622 0.0403 -23.1646 -14.6602 0 -782.3497546 9.283E-9 1.0E-5 16.2450051,-3.3256654,-12.9193397,-1.0101244,6.7394696,3.8503505 C01 [X(C12H19N3O2)] -0.2018248 -0.7533258 0.4943075 @ 0.000013279 -0.000014137 0.000019590 0.000003825 -0.000006518 0.000011240 -0.000003771 0.000003509 0.000028661 -0.000027868 -0.000009499 0.000004130 -0.000016604 0.000013051 0.000000566 0.000037674 -0.000007128 0.000006927 0.000025707 -0.000007919 0.000004792 -0.000018147 -0.000000806 -0.000000897 -0.000032035 -0.000011220 -0.000012868 -0.000007247 0.000006473 -0.000006798 -0.000003400 0.000010135 -0.000003203 0.000005627 0.000002078 0.000007982 -0.000017933 0.000011366 -0.000031155 0.000003851 0.000005415 -0.000003050 0.000009689 -0.000000212 -0.000011167 0.000009831 0.000012413 -0.000028113 -0.000000448 -0.000000532 -0.000002670 -0.000000674 0.000001041 0.000000414 0.000000606 0.000000211 -0.000004559 0.000000598 0.000000997 -0.000003942 0.000001544 -0.000000625 0.000002013 -0.000000602 -0.000002884 0.000003871 0.000001366 -0.000000907 0.000003152 0.000002476 0.000006029 0.000006601 -0.000001474 -0.000000086 0.000006377 0.000002988 0.000002287 0.000013444 0.000003229 -0.000001853 -0.000005268 -0.000000868 -0.000002163 -0.000004468 -0.000001939 0.000000583 -0.000006996 0.000002270 -0.000002319 -0.000000066 -0.000002030 -0.000004764 0.000006535 0.000000560 -0.000002408 0.000001689 0.000005704 0.000002305 -0.000001753 0.000000411 -0.000000332 0.000000222 0.000001460 -0.000001151 0.000000343 0.000002349 -0.000000428 -0.000001579 218.14729999999992 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000047214 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8385.inp" -scrdir="/scratch/" chk=000047214-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 000047214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000130 0.000034 0.048034 0.014858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.249292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.9059640275 208 484 208 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386171 0.000000 2.902222 3.667492 0.000000 5.680089 6.183727 4.935210 0.000000 2.266408 2.354237 4.300906 7.743881 0.000000 2.489500 3.432237 1.418608 3.773581 4.414018 0.000000 4.276589 4.928562 3.793489 1.403711 6.360787 2.497157 0.000000 3.761786 4.446651 2.474851 2.460819 5.751103 1.421399 1.428301 0.000000 1.434671 2.823363 2.483275 4.246620 3.598896 1.428866 2.842984 2.434318 0.000000 3.741388 4.527003 4.288418 2.465186 5.803855 2.869922 1.429353 2.454343 2.449912 0.000000 2.434781 3.513835 3.763556 3.740460 4.473758 2.462451 2.450899 2.802195 1.401341 1.407563 0.000000 4.331022 4.641748 1.466915 5.137390 5.522045 2.481855 4.298992 2.881887 3.787051 5.151787 4.926934 0.000000 2.966411 4.284617 1.476383 6.079091 4.078525 2.500850 4.891493 3.669703 3.089257 5.185610 4.428832 2.464915 0.000000 6.530611 7.014963 6.251490 1.466215 8.585132 4.980446 2.483384 3.799840 5.141513 2.868380 4.275890 6.569784 7.336157 0.000000 6.544706 6.936760 5.141396 1.465085 8.540177 4.290891 2.487568 2.870718 5.136736 3.805426 4.937717 4.927808 6.334810 2.537815 0.000000 1.433764 1.249843 3.421744 6.435492 1.377910 3.273284 5.073387 4.519834 2.445968 4.570837 3.325405 4.652623 3.632958 7.286187 7.241236 0.000000 3.671515 2.921151 5.405653 8.895279 1.463694 5.637253 7.549186 6.932578 4.908589 7.004406 5.719177 6.445184 5.238647 9.721426 9.651918 2.486732 0.000000 4.644707 5.203060 2.685815 2.692223 6.514908 2.162955 2.181927 1.091514 3.420796 3.443918 3.893178 2.517541 3.898862 4.151829 2.498851 5.328440 7.641893 0.000000 4.596507 5.287275 5.380165 2.731089 6.567526 3.961734 2.203448 3.457151 3.428493 1.092172 2.162232 6.220650 6.246648 2.531666 4.189876 5.374443 7.721451 4.365730 0.000000 2.616611 3.669037 4.629814 4.635981 4.346774 3.441201 3.448451 3.897052 2.148371 2.176513 1.095280 5.884426 5.112075 4.925191 5.923240 3.381758 5.531315 4.988102 2.493723 0.000000 4.785815 4.923840 2.100697 6.232634 5.563835 3.377657 5.374334 3.962724 4.532221 6.149299 5.781637 1.105167 2.616036 7.662138 5.982349 4.905592 6.320563 3.613721 7.227904 6.663084 0.000000 4.668127 4.514101 2.117424 4.751984 5.834099 2.684965 4.049738 2.757884 3.965288 4.991661 4.935993 1.103075 3.401660 6.166318 4.467499 4.812724 6.652874 2.326120 6.006317 5.917483 1.787699 0.000000 5.028048 5.636484 2.170605 5.025885 6.425553 2.953560 4.382155 3.001360 4.341505 5.402243 5.364798 1.116742 2.885444 6.481986 4.610434 5.564654 7.438064 2.345555 6.436435 6.377810 1.792357 1.802178 0.000000 2.209905 3.971330 2.122074 6.253401 3.372578 2.645226 4.957635 3.954877 2.686016 4.945139 3.968629 3.407912 1.098722 7.372186 6.742331 3.067496 4.669414 4.439521 5.942776 4.463216 3.631674 4.216790 3.869366 0.000000 3.565978 4.475860 2.123861 7.005442 4.068786 3.378225 5.833502 4.553980 3.937463 6.142658 5.326047 2.715151 1.106354 8.298708 7.171253 3.869588 4.995760 4.681574 7.211313 5.948964 2.393289 3.644244 3.267559 1.790335 0.000000 3.811124 5.339707 2.152891 6.174251 5.087322 3.020956 5.116237 3.906029 3.744600 5.539870 4.950572 2.774982 1.114722 7.443232 6.307522 4.666613 6.285391 3.963500 6.573967 5.682496 2.977113 3.820828 2.749562 1.796849 1.798086 0.000000 6.505735 7.306239 6.512389 2.142266 8.634811 5.192588 2.809396 4.153191 5.176127 2.845002 4.184514 6.999751 7.425946 1.109706 3.294813 7.411664 9.848941 4.623027 2.319183 4.704371 8.097226 6.749249 6.870420 7.342163 8.453145 7.462018 0.000000 7.567048 7.989971 7.042304 2.107387 9.621585 5.855911 3.391243 4.567638 6.158044 3.954692 5.360170 7.185062 8.158264 1.101799 2.575591 8.308000 10.743557 4.701662 3.619418 6.026946 8.273580 6.728098 6.989546 8.282878 9.104640 8.191302 1.786809 0.000000 6.519468 6.711111 6.541610 2.145143 8.422623 5.227207 2.831973 4.186792 5.201233 2.873107 4.209435 6.930131 7.686887 1.110080 3.271069 7.108651 9.457286 4.671470 2.334140 4.715064 7.987817 6.427706 7.007145 7.654473 8.601809 7.941332 1.792805 1.788009 0.000000 6.486236 6.549613 4.848520 2.140757 8.302736 4.170746 2.804380 2.839719 5.142616 4.153177 5.129425 4.429655 6.168578 3.294568 1.109822 6.991623 9.303229 2.304518 4.664532 6.145474 5.416469 3.776327 4.233903 6.677433 6.880015 6.256571 4.178156 3.381843 3.761819 0.000000 7.575477 7.905440 6.241058 2.106479 9.576564 5.376822 3.393220 3.956113 6.153480 4.570651 5.817687 5.973554 7.429534 2.575276 1.101764 8.260050 10.671670 3.587769 4.739576 6.738413 7.005081 5.464481 5.609671 7.830296 8.264981 7.367552 3.381825 2.136925 3.317905 1.786759 0.000000 6.585475 7.260037 4.922533 2.146816 8.632915 4.238764 2.851468 2.890849 5.224864 4.203912 5.200245 4.637401 5.957306 3.272949 1.110860 7.410082 9.814195 2.300496 4.706147 6.225454 5.673901 4.387993 4.095730 6.436260 6.808753 5.748550 3.764324 3.319089 4.156817 1.793479 1.787231 0.000000 2.319772 3.221651 4.468441 7.996336 1.019912 4.605073 6.593406 5.978622 3.752034 6.000544 4.627663 5.775326 3.942059 8.828392 8.813637 2.055379 2.169058 6.747368 6.757891 4.453118 5.822673 6.245664 6.565387 3.063812 3.984220 4.823053 8.764454 9.876017 8.755329 8.677066 9.862037 8.804114 0.000000 4.273995 3.655656 6.355358 9.552253 2.134335 6.451930 8.204207 7.723727 5.550074 7.498902 6.175458 7.469080 6.144931 10.260468 10.416100 3.203925 1.106390 8.508683 8.106073 5.797001 7.392746 7.671229 8.439518 5.456525 5.967672 7.153260 10.318814 11.311259 9.935173 10.124749 11.411812 10.613843 2.582589 0.000000 3.927613 2.455730 5.405024 8.631942 2.083920 5.583482 7.350767 6.767865 4.943919 6.867980 5.695518 6.308232 5.521022 9.448307 9.348830 2.535900 1.101758 7.446368 7.567377 5.575314 6.204175 6.336731 7.364859 5.098284 5.287937 6.619231 9.686076 10.436551 9.104454 8.908869 10.333828 9.610009 3.016004 1.792820 0.000000 4.305484 3.695671 5.620493 9.563452 2.131553 6.103585 8.216642 7.446047 5.560079 7.799303 6.527027 6.537509 5.274997 10.490547 10.207260 3.230253 1.105917 8.048917 8.589216 6.435644 6.231242 6.836328 7.519582 4.810742 4.813888 6.285201 10.637193 11.489504 10.294026 9.813004 11.255455 10.288089 2.576600 1.799776 1.793067 0.000000 C12H19N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,14,15,12,13,10,11,8,7,6,9,16,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36OO1NNNC3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s1s6;s7;s9s10;s3;s3;s4;s4;s1s2s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8276612 0.2546660 0.2144672 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= 9870 NPrTT= 49869 LenC2= 8853 LenP2D= 28529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -782.006434516739 -781.926257409306 0.080177107433 -782.204049151620 -0.277791742313 -782.204741249243 -0.000692097623 -782.295336075978 -0.090594826735 -782.348897662246 -0.053561586268 -782.349273465929 -0.000375803683 -782.349687051843 -0.000413585914 -782.349714233119 -0.000027181276 -782.349719297729 -0.000005064610 -782.349787874782 -0.000068577053 -782.349787741369 0.000000133413 -782.349788100604 -0.000000359235 -782.349788287810 -0.000000187206 -782.349788313249 -0.000000025439 -782.349788313750 -0.000000000500 -782.349788313848 -0.000000000098 -782.349788313888 -0.000000000040 -782.349788314 18 7.785202972420e+02 -4.302673885822e+03 1.502897836239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812841. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 4.05D+02 9.27D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.41D+02 2.22D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 4.61D-01 5.71D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 2.03D-04 1.30D-03. 63 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 2.07D-08 9.22D-06. 6 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.03D-12 6.44D-08. 3 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 5.40D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.715 13.386 162.398 -11.419 5.962 108.734 376.463 30.292 289.051 -37.157 17.719 198.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2342.500S 2017-05-13T06:56:47.000+02:00 -18.78574 -18.73104 -14.02287 -14.00980 -14.00110 -10.03060 -9.93135 -9.93075 -9.93005 -9.92640 -9.92322 -9.92187 -9.91264 -9.90739 -9.88779 -9.87983 -9.87850 -0.98985 -0.91681 -0.85576 -0.84692 -0.84101 -0.74582 -0.67335 -0.66919 -0.65062 -0.64205 -0.63890 -0.58741 -0.58121 -0.53848 -0.52421 -0.50936 -0.48471 -0.46093 -0.43985 -0.42181 -0.41843 -0.40630 -0.40464 -0.40282 -0.39540 -0.38971 -0.37681 -0.36837 -0.35912 -0.35686 -0.35064 -0.34754 -0.34671 -0.33945 -0.33827 -0.33100 -0.32203 -0.31752 -0.30004 -0.29619 -0.24376 -0.23465 -0.22100 -0.21383 -0.20962 -0.15786 -0.14310 -0.01172 -0.00125 0.01005 0.05728 0.07761 0.07789 0.08714 0.09582 0.09829 0.10403 0.10891 0.11595 0.11757 0.13615 0.13798 0.14623 0.14752 0.15012 0.15366 0.15877 0.15947 0.17146 0.17507 0.17861 0.18475 0.18863 0.19178 0.19375 0.21436 0.21645 0.22458 0.22620 0.23339 0.23688 0.24240 0.25036 0.25889 0.27214 0.27380 0.29022 0.30219 0.31187 0.32043 0.32188 0.33021 0.33341 0.33982 0.34892 0.35284 0.35591 0.36181 0.36733 0.37187 0.37889 0.38938 0.40005 0.40788 0.41319 0.42932 0.44364 0.44729 0.45711 0.46258 0.46966 0.48153 0.49782 0.50741 0.52631 0.53763 0.54591 0.55827 0.58161 0.58623 0.60094 0.62252 0.62673 0.65461 0.65878 0.68014 0.68358 0.71323 0.74072 0.76051 0.77178 0.77453 0.81462 0.84235 0.84714 0.85269 0.88009 0.88593 0.90445 0.91905 0.92672 0.95144 0.95958 0.99344 0.99798 1.03281 1.04504 1.05318 1.06057 1.06326 1.06458 1.07811 1.09385 1.10466 1.10674 1.11599 1.12305 1.13887 1.14150 1.15117 1.17829 1.18985 1.20506 1.23629 1.26686 1.28265 1.33063 1.38761 1.40333 1.48101 1.55931 1.59214 1.70498 1.78268 22.31768 22.38033 22.53391 22.54520 22.55838 22.57825 22.59395 22.60965 22.62164 22.68667 22.75356 22.81278 31.47274 31.55848 31.59181 41.55520 41.57281 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.371772 -0.250891 -0.182863 -0.164232 -0.380239 0.362466 0.445374 -0.513492 0.241959 -0.388906 -0.361611 -0.655791 -0.653615 -0.644148 -0.650294 0.291914 -0.604479 0.249590 0.236333 0.232695 0.223871 0.249194 0.197222 0.274416 0.215169 0.206402 0.230554 0.212616 0.231719 0.233058 0.215739 0.225687 0.323316 0.226200 0.271760 0.225079 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 N C C C C C C C C C C C C -0.371772 -0.250891 -0.182863 -0.164232 -0.056923 0.362466 0.445374 -0.263902 0.241959 -0.152572 -0.128916 0.014496 0.042372 0.030741 0.024190 0.291914 0.118560 0.00000 -2.07010821e-01 6.89588588e-01 -5.78372832e-01 2.33714575e+02 1.33863785e+01 1.62398193e+02 -1.14193383e+01 5.96212095e+00 1.08733518e+02 -5.3056 -1.7001 0.0008 0.0009 0.0010 11.7042 27.0065 40.1957 46.6216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8368 40.1699 46.6086 61.5533 77.7963 92.1737 106.9818 116.2035 137.0555 145.5616 154.4834 181.3460 212.0829 221.0175 237.2369 250.8041 270.0817 298.4999 312.7453 331.0285 347.2943 382.0166 424.4158 443.5047 466.5749 526.7872 545.8213 567.2141 575.3862 630.2311 649.6583 680.3387 689.0687 724.6913 755.0132 782.8363 824.1130 834.0953 874.8514 922.8226 943.1588 988.6070 1055.4993 1057.2312 1067.1538 1088.3313 1094.0323 1108.8010 1111.8600 1127.0906 1133.7789 1145.9269 1148.1809 1172.2474 1184.3818 1214.7463 1217.9527 1269.1269 1283.5253 1319.7732 1373.0568 1383.4884 1419.7694 1426.7365 1430.1477 1432.1739 1448.3067 1458.5652 1462.0922 1464.6674 1468.5558 1472.8821 1476.7537 1484.4529 1484.8965 1495.8664 1499.3972 1509.8758 1512.9372 1523.3527 1580.6228 1621.3074 1704.2013 2884.1122 2906.4050 2927.4430 2938.2064 2975.5894 2989.1298 2995.5653 3018.9904 3024.2459 3051.6588 3086.8988 3088.9048 3099.3872 3109.2102 3122.8436 3145.0230 3176.8515 3180.5903 3576.7940 4.2956 3.8098 4.6539 2.7960 2.6921 2.3902 1.1355 2.2087 2.1869 2.0743 2.9634 1.3929 1.2428 2.2461 3.0617 1.5790 1.8833 4.4052 4.1669 3.2205 3.5604 5.4908 2.8758 3.4632 3.0577 4.2300 3.6678 1.2299 3.2085 4.9973 3.1968 5.6090 11.9886 2.6610 4.8779 1.7424 2.0226 5.0283 4.6646 1.3732 3.3468 2.3741 1.5682 1.4950 4.2555 2.6885 1.2954 1.3008 1.2524 1.2814 1.4057 1.6362 1.4134 1.8736 1.9391 3.6973 2.0909 2.9799 1.6963 2.7223 3.2748 7.7613 1.9029 1.1677 1.1589 1.2314 1.2576 1.3271 1.0417 1.3365 1.0544 1.0482 1.0864 1.0452 1.0619 1.0775 1.2581 1.3060 1.2159 2.2599 6.8049 6.2059 9.5561 1.0548 1.0532 1.0376 1.0397 1.0355 1.0992 1.1016 1.0836 1.0760 1.1025 1.1003 1.0955 1.0934 1.0979 1.0954 1.0889 1.0926 1.0905 1.0770 0.0018 0.0036 0.0060 0.0062 0.0096 0.0120 0.0077 0.0176 0.0242 0.0259 0.0417 0.0270 0.0329 0.0646 0.1015 0.0585 0.0809 0.2313 0.2401 0.2079 0.2530 0.4721 0.3052 0.4014 0.3922 0.6916 0.6438 0.2331 0.6258 1.1695 0.7949 1.5296 3.3539 0.8234 1.6383 0.6291 0.8093 2.0611 2.1034 0.6890 1.7541 1.3671 1.0294 0.9845 2.8553 1.8762 0.9135 0.9423 0.9122 0.9591 1.0646 1.2659 1.0978 1.5169 1.6026 3.2144 1.8274 2.8279 1.6465 2.7937 3.6376 8.7526 2.2600 1.4004 1.3966 1.4881 1.5542 1.6634 1.3120 1.6892 1.3398 1.3397 1.3959 1.3570 1.3796 1.4205 1.6664 1.7541 1.6399 3.0899 10.0168 9.6114 16.3521 5.1693 5.2417 5.2391 5.2886 5.4021 5.7865 5.8241 5.8189 5.7983 6.0492 6.1776 6.1584 6.1886 6.2532 6.2941 6.3459 6.4968 6.4995 8.1184 0.1917 3.5143 7.3382 2.5048 3.0552 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