Gaussian 09 GINC-KIMIK2032 CBGUSER 000238680 EM64L-G09RevD.01 11-Jan-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 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32227.inp" -scrdir="/scratch/" chk=000238680.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 000238680 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 22 22 22 8 12 5 12 26 8 11 27 6 8 23 7 24 25 9 10 13 28 14 29 15 16 21 18 30 18 31 19 32 20 33 19 20 22 34 35 36 37 38 39 40 41 42 1.217 1.2252 1.4797 1.3979 1.0158 1.3954 1.4343 1.0398 1.5379 1.5592 1.1274 1.5023 1.1139 1.1141 1.4029 1.4038 1.398 1.088 1.3968 1.0884 1.4106 1.4047 1.4976 1.3979 1.0891 1.3991 1.0893 1.393 1.0888 1.3947 1.0952 1.4048 1.4032 1.4944 1.088 1.0889 1.0894 1.104 1.0989 1.0991 1.0981 1.0978 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 5 5 12 8 8 11 3 3 3 6 6 8 5 5 5 7 7 24 6 6 9 1 1 4 7 7 13 7 7 14 4 4 15 2 2 3 9 9 18 10 10 18 11 11 19 11 11 20 19 19 20 13 13 14 15 15 17 16 16 17 12 12 12 37 37 38 17 17 17 40 40 41 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 26 26 11 27 27 6 8 23 8 23 23 7 24 25 24 25 25 9 10 10 4 5 5 13 28 28 14 29 29 15 16 16 3 21 21 18 30 30 18 31 31 19 32 32 20 33 33 20 22 22 14 34 34 17 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.6182 116.7377 122.3089 125.7835 118.328 115.6615 111.168 108.8506 109.0161 108.7847 109.7993 109.1913 112.4967 108.894 109.829 110.1635 111.6959 103.3456 120.086 120.2904 119.6232 124.3987 121.9525 113.6287 120.053 120.2433 119.6991 120.055 120.121 119.8239 117.1649 122.6919 120.1399 119.9032 124.3429 115.7408 120.2423 119.8029 119.9546 120.2474 119.8229 119.9297 119.6153 120.6114 119.7733 119.4998 120.3905 120.1095 119.1838 120.3612 120.4505 119.7786 120.1457 120.0754 120.6742 119.4214 119.9043 120.8865 119.1776 119.936 109.9206 112.5224 112.4535 106.9033 106.8253 107.9059 112.2022 112.3068 110.6782 106.8961 107.2085 107.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 12 26 26 26 5 5 26 26 11 11 27 27 8 8 27 27 3 3 3 8 8 8 23 23 23 3 3 6 6 23 23 5 5 24 24 25 25 6 6 10 10 6 6 9 9 7 7 28 28 7 7 29 29 4 4 16 16 4 4 15 15 2 2 2 3 3 3 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 20 20 22 22 19 19 22 22 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 12 12 12 12 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 6 8 23 6 8 23 2 21 2 21 1 5 1 5 15 16 15 16 7 24 25 7 24 25 7 24 25 1 4 1 4 1 4 9 10 9 10 9 10 13 28 13 28 14 29 14 29 18 30 18 30 18 31 18 31 19 32 19 32 20 33 20 33 37 38 39 37 38 39 14 34 14 34 13 34 13 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 40 41 42 40 41 42 -153.8693 86.3231 -32.6939 19.6347 -100.1729 140.8101 -6.5191 174.7376 -179.6533 1.6034 -1.4113 -179.8 -175.6809 5.9303 -175.4423 5.2141 -1.038 179.6184 56.6959 179.1133 -68.3819 176.5427 -61.0399 51.465 -64.0193 58.3981 170.903 105.8072 -75.7597 -15.4689 162.9642 -135.2854 43.1477 -111.8573 68.3772 126.4442 -53.3212 12.1929 -167.5725 -179.8408 -0.6197 -0.0738 179.1473 179.9711 0.1007 0.2046 -179.6658 -0.1404 179.6814 -179.3657 0.456 -0.1222 179.9794 179.7486 -0.1498 -179.1343 0.8826 0.2269 -179.7562 179.134 -1.0043 -0.1907 179.671 1.4754 120.4928 -117.3995 -179.844 -60.8266 61.2811 0.2233 -179.9976 -179.5981 0.181 -0.0918 -179.8711 179.8064 0.0271 -0.0577 179.9949 179.9256 -0.0219 -0.0147 179.9571 -179.8768 0.095 -0.1448 179.8023 -179.3718 0.5754 0.1818 -179.7898 179.4081 -0.5635 -150.019 -29.5714 90.2723 30.7639 151.2114 -88.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12346 LenP2D= 38513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.19D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00336 0.00626 0.00797 0.00833 0.00878 0.01226 0.01272 0.01511 0.01540 0.01564 0.01769 0.01870 0.01994 0.02040 0.02054 0.02064 0.02080 0.02086 0.02088 0.02098 0.02104 0.02108 0.02113 0.02114 0.02116 0.02119 0.02121 0.03119 0.03360 0.03967 0.04523 0.04988 0.05446 0.06123 0.07112 0.07159 0.07235 0.07260 0.07527 0.09402 0.12946 0.15067 0.15555 0.15947 0.15990 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16042 0.16082 0.16308 0.18559 0.19404 0.21836 0.21995 0.21997 0.22001 0.22397 0.22869 0.23276 0.23514 0.24135 0.24832 0.24993 0.24996 0.25285 0.25800 0.26720 0.28863 0.30760 0.32043 0.32173 0.32275 0.32424 0.33176 0.33256 0.33339 0.33689 0.33791 0.33803 0.33882 0.33913 0.34350 0.34875 0.34894 0.34929 0.34938 0.34966 0.34992 0.35047 0.35056 0.35547 0.39534 0.40952 0.41394 0.41622 0.41645 0.42649 0.44146 0.44671 0.45006 0.45228 0.45483 0.45742 0.45885 0.46166 0.46295 0.48371 0.51297 0.63760 0.75249 0.94958 RFO step: Lambda=-3.38096720D-07. 1 2 3 0.00193295 0.00000216 0.00000000 0.00000135 0.00000042 0.00000042 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 R38 R39 R40 R41 R42 R43 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 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.39957 2.42025 2.80202 2.60225 1.93276 2.61102 2.68959 1.96832 2.92317 2.95830 2.09458 2.87665 2.08828 2.08792 2.68075 2.68329 2.67402 2.07490 2.66752 2.07388 2.68558 2.68397 2.87609 2.67019 2.07100 2.67497 2.07088 2.66111 2.07305 2.66652 2.06278 2.68228 2.67977 2.87070 2.07047 2.07281 2.07336 2.07734 2.08826 2.08902 2.08724 2.08741 2.09364 2.13845 2.04988 2.08441 2.24041 1.99814 2.04005 1.92762 1.95314 1.85651 1.91983 1.92694 1.87832 1.97803 1.86746 1.89423 1.93529 1.93985 1.84253 2.10642 2.11063 2.06613 2.19586 2.12575 1.96147 2.11130 2.08338 2.08828 2.10972 2.08700 2.08644 2.04524 2.15668 2.08123 2.11588 2.13808 2.02922 2.09525 2.09224 2.09567 2.09803 2.09180 2.09334 2.10027 2.08714 2.09578 2.08443 2.08321 2.11555 2.05241 2.11387 2.11674 2.08591 2.09908 2.09817 2.11673 2.08062 2.08584 2.13129 2.07167 2.08022 1.89881 1.94153 1.93723 1.90204 1.89759 1.88591 1.94618 1.94685 1.94126 1.88392 1.87066 1.87127 -2.71981 1.41823 -0.62850 0.26589 -1.87925 2.35721 -0.13524 3.01075 -3.11797 0.02802 -0.02802 3.12935 -3.06252 0.09485 -3.08151 0.06937 -0.04921 3.10168 0.93997 3.07861 -1.22393 3.10442 -1.04013 0.94052 -1.10837 1.03026 3.01091 1.94170 -1.21494 -0.20786 2.91868 -2.30790 0.81864 -1.99353 1.14530 2.18910 -0.95525 0.14528 -2.99907 3.13374 -0.03076 -0.00516 3.11352 -3.13388 0.01558 0.00502 -3.12871 0.00064 3.13473 -3.11798 0.01611 -0.00036 -3.13695 3.13338 -0.00321 -3.13261 0.00675 0.00011 3.13947 3.13188 -0.00802 -0.00024 -3.14014 0.01380 2.10918 -2.07344 -3.13225 -1.03687 1.06370 0.00411 3.13813 -3.12996 0.00406 -0.00426 -3.13828 3.13233 -0.00170 -0.00287 3.13831 3.14097 -0.00104 0.00317 -3.13757 -3.14015 0.00230 0.00556 -3.13562 -3.11703 0.02498 -0.00574 3.13499 3.11681 -0.02564 -2.62886 -0.52108 1.56723 0.53244 2.64023 -1.55465 0.00010 0.00005 -0.00004 0.00010 0.00001 0.00008 0.00003 -0.00004 -0.00003 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00015 -0.00010 -0.00006 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00009 -0.00005 0.00009 0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00004 -0.00007 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00004 0.00003 0.00001 0.00002 0.00002 0.00004 0.00000 0.00005 0.00001 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-0.00006 0.00001 0.00013 0.00014 0.00005 0.00006 -0.00045 -0.00037 -0.00058 0.00019 0.00027 0.00006 -0.00008 -0.00005 -0.00014 -0.00011 0.00004 0.00001 0.00011 0.00009 0.00006 0.00000 -0.00001 -0.00007 -0.00004 0.00000 -0.00006 -0.00001 -0.00005 0.00001 -0.00008 -0.00001 0.00004 0.00000 0.00007 0.00002 -0.00096 -0.00095 -0.00098 -0.00098 -0.00097 -0.00100 0.00007 0.00004 -0.00010 0.00014 0.00004 0.00015 -0.00001 -0.00013 -0.00008 0.00017 -0.00001 0.00003 -0.00002 0.00001 -0.00009 0.00002 -0.00005 0.00002 -0.00006 0.00004 0.00002 0.00003 0.00014 -0.00005 -0.00001 -0.00002 0.00000 -0.00009 0.00001 -0.00001 -0.00004 0.00000 -0.00007 -0.00004 0.00001 0.00003 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00026 0.00042 -0.00025 -0.00017 -0.00013 0.00015 -0.00024 0.00004 0.00031 -0.00013 0.00010 0.00011 0.00003 -0.00004 -0.00038 0.00021 -0.00005 0.00012 -0.00007 0.00003 -0.00004 0.00002 0.00007 -0.00006 0.00000 0.00003 0.00007 -0.00010 -0.00009 0.00019 -0.00010 0.00017 0.00016 -0.00033 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00008 -0.00002 -0.00006 -0.00001 0.00013 -0.00012 -0.00007 0.00003 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00008 -0.00005 -0.00003 0.00025 -0.00023 -0.00040 0.00007 0.00020 0.00012 -0.00013 -0.00013 0.00001 0.00016 0.00007 0.00003 0.00075 0.00068 0.00090 -0.00072 -0.00079 -0.00057 -0.00001 -0.00048 0.00146 0.00099 0.00008 -0.00010 0.00008 -0.00009 -0.00018 -0.00021 -0.00019 -0.00022 0.00035 0.00044 0.00075 0.00048 0.00057 0.00088 0.00053 0.00063 0.00094 0.00074 0.00091 0.00078 0.00095 0.00046 0.00063 -0.00346 -0.00334 -0.00365 -0.00352 -0.00365 -0.00352 0.00024 0.00041 0.00012 0.00029 -0.00029 -0.00028 -0.00016 -0.00016 0.00000 0.00005 -0.00017 -0.00011 0.00009 0.00002 0.00008 0.00001 -0.00011 -0.00004 -0.00008 -0.00001 0.00010 0.00009 0.00007 0.00006 -0.00036 -0.00025 -0.00052 0.00012 0.00023 -0.00004 -0.00007 -0.00006 -0.00013 -0.00011 0.00003 0.00002 0.00010 0.00009 0.00007 -0.00001 -0.00001 -0.00008 -0.00005 0.00001 -0.00004 0.00002 -0.00004 0.00003 -0.00007 0.00000 0.00004 -0.00002 0.00006 0.00001 -0.00093 -0.00091 -0.00095 -0.00096 -0.00094 -0.00098 2.39965 2.42029 2.80191 2.60238 1.93280 2.61117 2.68958 1.96819 2.92309 2.95847 2.09456 2.87668 2.08826 2.08793 2.68066 2.68331 2.67397 2.07492 2.66746 2.07392 2.68560 2.68401 2.87623 2.67014 2.07098 2.67495 2.07088 2.66102 2.07306 2.66651 2.06274 2.68229 2.67969 2.87066 2.07048 2.07284 2.07340 2.07732 2.08828 2.08903 2.08725 2.08745 2.09365 2.13848 2.04992 2.08415 2.24083 1.99788 2.03988 1.92748 1.95329 1.85627 1.91987 1.92725 1.87819 1.97813 1.86757 1.89426 1.93525 1.93947 1.84274 2.10637 2.11075 2.06606 2.19589 2.12571 1.96148 2.11137 2.08332 2.08828 2.10976 2.08707 2.08633 2.04515 2.15686 2.08113 2.11605 2.13824 2.02889 2.09524 2.09222 2.09570 2.09803 2.09178 2.09336 2.10035 2.08712 2.09572 2.08442 2.08333 2.11543 2.05235 2.11390 2.11678 2.08589 2.09910 2.09817 2.11673 2.08059 2.08586 2.13137 2.07162 2.08019 1.89905 1.94130 1.93683 1.90211 1.89778 1.88603 1.94606 1.94672 1.94127 1.88408 1.87073 1.87130 -2.71907 1.41891 -0.62760 0.26517 -1.88004 2.35664 -0.13525 3.01027 -3.11651 0.02901 -0.02794 3.12925 -3.06244 0.09475 -3.08170 0.06916 -0.04939 3.10146 0.94032 3.07905 -1.22318 3.10490 -1.03956 0.94140 -1.10784 1.03089 3.01185 1.94244 -1.21403 -0.20708 2.91963 -2.30744 0.81927 -1.99699 1.14197 2.18546 -0.95877 0.14164 -3.00259 3.13398 -0.03035 -0.00504 3.11381 -3.13416 0.01530 0.00486 -3.12887 0.00064 3.13478 -3.11815 0.01600 -0.00027 -3.13693 3.13346 -0.00320 -3.13272 0.00672 0.00003 3.13946 3.13198 -0.00794 -0.00017 -3.14009 0.01344 2.10893 -2.07395 -3.13213 -1.03664 1.06366 0.00404 3.13808 -3.13009 0.00395 -0.00423 -3.13827 3.13243 -0.00161 -0.00280 3.13830 3.14096 -0.00112 0.00312 -3.13756 -3.14019 0.00232 0.00551 -3.13558 -3.11710 0.02499 -0.00571 3.13497 3.11687 -0.02564 -2.62980 -0.52198 1.56628 0.53148 2.63929 -1.55563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000029 0.009575 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.230494e-07 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 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 22 22 22 8 12 5 12 26 8 11 27 6 8 23 7 24 25 9 10 13 28 14 29 15 16 21 18 30 18 31 19 32 20 33 19 20 22 34 35 36 37 38 39 40 41 42 1.2698 1.2807 1.4828 1.3771 1.0228 1.3817 1.4233 1.0416 1.5469 1.5655 1.1084 1.5223 1.1051 1.1049 1.4186 1.4199 1.415 1.098 1.4116 1.0974 1.4211 1.4203 1.522 1.413 1.0959 1.4155 1.0959 1.4082 1.097 1.4111 1.0916 1.4194 1.4181 1.5191 1.0956 1.0969 1.0972 1.0993 1.1051 1.1055 1.1045 1.1046 1.1079 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A65 A66 A67 A68 A69 A70 A71 A72 5 5 12 8 8 11 3 3 3 6 6 8 5 5 5 7 7 24 6 6 9 1 1 4 7 7 13 7 7 14 4 4 15 2 2 3 9 9 18 10 10 18 11 11 19 11 11 20 19 19 20 13 13 14 15 15 17 16 16 17 12 12 12 37 37 38 17 17 17 40 40 41 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 26 26 11 27 27 6 8 23 8 23 23 7 24 25 24 25 25 9 10 10 4 5 5 13 28 28 14 29 29 15 16 16 3 21 21 18 30 30 18 31 31 19 32 32 20 33 33 20 22 22 14 34 34 17 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 122.5239 117.4495 119.4279 128.3659 114.4848 116.8865 110.4443 111.9069 106.3702 109.9979 110.4057 107.6195 113.3328 106.9974 108.5316 110.8838 111.1454 105.569 120.6889 120.9302 118.3808 125.8132 121.7966 112.3839 120.9685 119.3687 119.6499 120.8783 119.5761 119.5441 117.1837 123.5686 119.2456 121.2308 122.5029 116.2658 120.049 119.8766 120.073 120.2083 119.8515 119.9396 120.3366 119.5842 120.0791 119.4288 119.3591 121.212 117.5946 121.1157 121.2805 119.5141 120.2683 120.2162 121.2794 119.2109 119.5097 122.1142 118.6981 119.1877 108.7935 111.2412 110.9953 108.9789 108.7237 108.0547 111.5082 111.5461 111.2259 107.9404 107.1809 107.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 12 26 26 26 5 5 26 26 11 11 27 27 8 8 27 27 3 3 3 8 8 8 23 23 23 3 3 6 6 23 23 5 5 24 24 25 25 6 6 10 10 6 6 9 9 7 7 28 28 7 7 29 29 4 4 16 16 4 4 15 15 2 2 2 3 3 3 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 20 20 22 22 19 19 22 22 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 12 12 12 12 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 6 8 23 6 8 23 2 21 2 21 1 5 1 5 15 16 15 16 7 24 25 7 24 25 7 24 25 1 4 1 4 1 4 9 10 9 10 9 10 13 28 13 28 14 29 14 29 18 30 18 30 18 31 18 31 19 32 19 32 20 33 20 33 37 38 39 37 38 39 14 34 14 34 13 34 13 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 40 41 42 40 41 -155.8336 81.2586 -36.0102 15.2345 -107.6732 135.0579 -7.7486 172.5034 -178.6467 1.6052 -1.6056 179.2984 -175.4696 5.4344 -176.5578 3.9746 -2.8193 177.7131 53.8566 176.3913 -70.126 177.8704 -59.5949 53.8878 -63.505 59.0297 172.5124 111.2513 -69.6112 -11.9092 167.2283 -132.2327 46.9048 -114.2207 65.6211 125.4264 -54.7318 8.3241 -171.8341 179.55 -1.7626 -0.2958 178.3916 -179.5578 0.8925 0.2876 -179.2622 0.0367 179.6068 -178.6471 0.9231 -0.0205 -179.7339 179.5294 -0.1841 -179.4853 0.3868 0.0064 179.8784 179.4433 -0.4598 -0.0139 -179.917 0.791 120.8473 -118.7993 -179.4645 -59.4081 60.9453 0.2357 179.8019 -179.3336 0.2325 -0.244 -179.8103 179.4692 -0.0972 -0.1642 179.8118 179.9643 -0.0597 0.1815 -179.7695 -179.9172 0.1318 0.3184 -179.6575 -178.5926 1.4315 -0.3291 179.6216 178.58 -1.4693 -150.6228 -29.8554 89.7957 30.5065 151.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.488977 0.000000 3.317282 2.272208 0.000000 2.312345 2.888598 3.075142 0.000000 2.433216 2.773517 1.479662 2.474309 0.000000 2.751325 4.220913 2.489547 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20.7461 -23.2288 -10465.7949 -1010.7874 -1192.5275 246.2734 227.5962 241.9940 -228.9002 141.6553 -251.6591 -2182.9619 -2028.5574 -353.5445 -152.7672 111.1917 101.7531 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 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568653 0.000000 3.450377 2.316340 0.000000 2.361080 2.800712 3.048823 0.000000 2.481504 2.846938 1.482765 2.450942 0.000000 2.800863 4.308990 2.488724 3.772963 1.546877 0.000000 4.313236 4.768914 2.951272 5.002203 2.564251 1.522256 0.000000 1.269800 3.325612 2.526134 1.381691 1.565463 2.549470 3.929060 0.000000 5.135902 5.632417 3.570361 6.025690 3.619524 2.556157 1.418591 4.900240 0.000000 5.229237 4.895888 3.646963 5.501706 3.206196 2.560366 1.419935 4.651248 2.437936 0.000000 3.009490 3.857817 4.375929 1.423270 3.841569 5.055028 6.369623 2.525060 7.365048 6.890176 0.000000 4.404242 1.280743 1.377051 3.230976 2.508079 3.762520 4.071211 3.290215 4.688877 4.437557 4.420799 0.000000 6.526203 6.463260 4.610813 7.247935 4.816040 3.861348 2.465875 6.206903 1.415030 2.821890 8.625450 5.512786 0.000000 6.596469 5.828383 4.667500 6.814065 4.509331 3.860430 2.462955 6.008224 2.818927 1.411591 8.219303 5.297582 2.443568 0.000000 4.405727 3.983089 5.148935 2.427646 4.830819 6.198252 7.385385 3.753848 8.404749 7.750787 1.421150 4.816481 9.581870 9.009120 0.000000 2.943943 5.172979 5.274513 2.505678 4.602560 5.520405 6.971404 3.068829 7.896827 7.641059 1.420297 5.563975 9.241737 9.020127 2.451359 0.000000 5.394885 6.372502 7.157993 4.284552 6.694531 7.821746 9.197051 5.289749 10.161937 9.720510 2.862998 7.048464 11.454642 11.060598 2.464415 2.475782 0.000000 7.157426 6.551511 5.080450 7.592763 5.181959 4.374779 2.852547 6.680288 2.449755 2.450928 9.006812 5.783972 1.413005 1.415535 9.855856 9.746501 11.867371 0.000000 5.405134 5.340747 6.501957 3.728323 6.171634 7.476125 8.726333 4.967782 9.731643 9.119400 2.454442 6.166128 10.941382 10.396060 1.408200 2.826395 1.419404 11.246097 0.000000 4.306445 6.267577 6.599237 3.774250 5.994449 6.928867 8.381743 4.474369 9.300608 9.026788 2.444946 6.758713 10.647829 10.405449 2.807941 1.411061 1.418071 11.151508 2.427006 0.000000 5.668522 2.459978 2.463246 4.618357 3.862529 4.876060 4.890097 4.668157 5.135284 5.272012 5.672477 1.521961 5.711815 5.833453 5.926104 6.781834 8.102975 6.038806 7.183229 7.895927 0.000000 6.810064 7.802713 8.650996 5.803310 8.210635 9.313381 10.704948 6.788990 11.656237 11.231868 4.381913 8.499570 12.959346 12.574745 3.858373 3.867811 1.519111 13.385596 2.559482 2.560406 9.482737 0.000000 3.227762 2.567859 2.086519 2.606721 1.108402 2.194766 2.858316 2.174783 4.112011 2.978630 3.989858 2.628757 5.122843 4.261227 4.773414 4.929072 6.814912 5.186926 6.146019 6.264599 4.065724 8.327114 0.000000 2.773357 4.905435 3.417557 3.938640 2.147886 1.105068 2.176639 2.737271 3.314369 2.845827 5.098932 4.590263 4.527718 4.192319 6.289067 5.425932 7.750039 4.883261 7.499919 6.798317 5.832303 9.211389 2.481406 0.000000 2.564361 4.870999 2.806256 4.055151 2.167948 1.104881 2.179789 2.714118 2.656608 3.472221 5.200416 4.174046 4.068206 4.639951 6.445429 5.454337 7.843606 4.882366 7.644925 6.837305 5.138170 9.296370 3.090890 1.759929 0.000000 3.847081 3.226989 1.022773 3.913846 2.154715 2.570757 2.764020 3.190096 2.968180 3.698170 5.184562 2.079980 3.991529 4.559062 6.026927 5.940468 7.911876 4.685138 7.339558 7.268206 2.596903 9.385342 2.908395 3.644149 2.612854 0.000000 3.231116 1.845330 2.759307 1.041590 2.463275 3.969245 4.953177 2.046191 5.993284 5.268934 2.109838 2.552190 7.090122 6.484677 2.566090 3.411895 4.812465 7.306223 3.971591 4.554689 3.950231 6.304359 2.328948 4.263909 4.424171 3.737363 0.000000 4.906072 5.948198 3.697931 6.068833 3.831545 2.756806 2.178478 4.869524 1.097991 3.434187 7.317716 4.912098 2.178328 3.916714 8.431664 7.708164 10.019245 3.441847 9.699323 9.083392 5.286041 11.479521 4.563616 3.564919 2.395518 2.928780 6.166447 0.000000 5.080800 4.633160 3.821381 5.102322 3.103906 2.766495 2.181490 4.412029 3.434968 1.097448 6.438380 4.466317 3.919280 2.173645 7.225093 7.233961 9.203747 3.441781 8.569988 8.576681 5.508957 10.697305 2.545984 2.758120 3.829880 4.146599 4.840539 4.344411 0.000000 7.262418 7.281603 5.352800 8.090298 5.699838 4.734215 3.454748 7.024515 2.179067 3.917771 9.440226 6.234953 1.095924 3.438948 10.412621 10.006866 12.235806 2.179356 11.755186 11.401164 6.233220 13.726254 6.105795 5.436801 4.747571 4.594255 7.956647 2.504171 5.015147 0.000000 7.376818 6.256659 5.440198 7.391012 5.236158 4.734848 3.452335 6.712219 3.914766 2.175653 8.773979 5.893936 3.437599 1.095864 9.461182 9.642762 11.575084 2.180151 10.840936 10.998226 6.429866 13.076631 4.786798 4.937767 5.605100 5.453820 6.979131 5.012505 2.498211 4.346408 0.000000 4.904133 3.318911 4.915768 2.631538 4.766572 6.243489 7.260919 4.009422 8.292538 7.484736 2.182308 4.326892 9.365638 8.653783 1.097009 3.445005 3.455255 9.530353 2.175996 3.904946 5.366053 4.734414 4.544757 6.422937 6.619966 5.847434 2.312270 8.423765 6.939860 10.214322 9.029929 0.000000 2.231744 5.503326 5.142758 2.752475 4.344007 4.986996 6.492458 2.785926 7.352179 7.279560 2.174628 5.695212 8.736615 8.671868 3.438531 1.091574 3.465959 9.326755 3.917952 2.186091 6.930066 4.745568 4.826775 4.827285 4.784288 5.685159 3.778178 7.087152 6.953722 9.466122 9.362091 4.343834 0.000000 8.251563 7.417370 6.059727 8.632342 6.242815 5.470423 3.948187 7.756874 3.444289 3.444085 10.051571 6.654632 2.181217 2.182938 10.855338 10.823453 12.914260 1.095644 12.253416 12.225841 6.756071 14.433250 6.199090 5.958573 5.957901 5.638268 8.294487 4.348130 4.345868 2.514438 2.513867 10.478874 10.418242 0.000000 6.437859 5.778644 7.216193 4.593446 6.989032 8.363339 9.539007 5.902217 10.554785 9.843985 3.442692 6.703968 11.710643 11.069646 2.166522 3.923226 2.179827 11.948918 1.096883 3.425848 7.612000 2.766582 6.869129 8.417044 8.590013 8.078627 4.647410 10.568613 9.261113 12.532265 11.450792 2.493336 5.014759 12.923292 0.000000 4.734231 7.257295 7.376316 4.663204 6.711761 7.477937 8.974087 5.152560 9.840202 9.694444 3.432896 7.660762 11.221129 11.089696 3.905082 2.163735 2.175370 11.793868 3.424191 1.097176 8.787067 2.763099 7.061778 7.278541 7.276461 7.966637 5.524301 9.544859 9.276184 11.937966 11.719983 5.002087 2.503748 12.881017 4.337563 0.000000 6.424491 2.564648 3.369823 5.030934 4.646236 5.795847 5.818954 5.342122 6.146900 6.032955 5.946997 2.145408 6.644564 6.537380 5.938248 7.159673 8.179140 6.828922 7.127266 8.161845 1.099284 9.493722 4.667674 6.684578 6.134709 3.658074 4.227439 6.360639 6.150472 7.178718 7.000652 5.227175 7.458822 7.476604 7.401452 9.116520 0.000000 6.187105 3.191120 2.775024 5.383663 4.154658 4.890782 4.564559 5.232478 4.624429 4.852696 6.555007 2.180866 4.964635 5.176986 6.895661 7.636665 9.098083 5.230732 8.193978 8.819811 1.105058 10.506955 4.322701 5.891391 5.195277 2.643099 4.730312 4.879148 5.247264 5.425219 5.766314 6.328772 7.687348 5.849877 8.643500 9.685758 1.794356 0.000000 5.649386 3.177799 2.782107 4.827604 4.228381 5.156075 5.302178 4.813803 5.367749 5.922505 5.752818 2.178084 6.028455 6.526493 6.071088 6.717586 8.041184 6.576690 7.238237 7.781816 1.105464 9.372874 4.671367 6.159657 5.184050 2.675504 4.336583 5.292125 6.247884 6.416939 7.231421 5.649442 6.821116 7.309414 7.707110 8.605357 1.791831 1.788970 0.000000 7.008710 8.540382 9.214868 6.309633 8.641084 9.614928 11.057556 7.156591 12.018447 11.610788 4.900830 9.198370 13.355302 12.985352 4.613604 4.122776 2.181285 13.804507 3.430982 2.730629 10.255425 1.104519 8.784770 9.410497 9.556164 9.924126 6.925431 11.813914 11.063204 14.124109 13.498946 5.564082 4.830968 14.870481 3.758546 2.526237 10.345006 11.247681 10.138690 0.000000 7.547077 8.061333 9.161178 6.288430 8.731169 9.911104 11.250976 7.391115 12.265146 11.663680 4.903377 8.883698 13.526880 12.979405 4.115120 4.626547 2.181830 13.859647 2.726374 3.433598 9.858171 1.104612 8.722582 9.795038 9.994770 9.959514 6.654802 12.166437 11.059942 14.333672 13.405109 4.817801 5.577732 14.885913 2.524326 3.758421 9.761973 10.889906 9.832913 1.786549 0.000000 7.233630 8.147322 8.942324 6.277446 8.652701 9.769126 11.152514 7.236843 12.008477 11.764949 4.881232 8.754951 13.314117 13.091054 4.356721 4.361895 2.180328 13.818653 3.094602 3.090645 9.600853 1.107908 8.863559 9.765281 9.664085 9.609371 6.761816 11.757253 11.307521 14.021148 13.644452 5.190423 5.195778 14.861826 3.207862 3.196309 9.592755 10.655152 9.378234 1.780551 1.781024 0.000000 0.7121097 0.1121776 0.1036194 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= 243 243 244 245 245 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12315 LenP2D= 38332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.193838971349 -956.161319127326 0.032519844023 -956.491354292652 -0.330035165326 -956.529811615706 -0.038457323054 -956.646299919257 -0.116488303550 -956.650602020615 -0.004302101358 -956.650954941583 -0.000352920968 -956.651098212613 -0.000143271030 -956.651109385795 -0.000011173182 -956.651220632757 -0.000111246962 -956.651220466602 0.000000166155 -956.651220990116 -0.000000523514 -956.651221070590 -0.000000080474 -956.651221101781 -0.000000031192 -956.651221104976 -0.000000003195 -956.651221105027 -0.000000000050 -956.651221105088 -0.000000000061 -956.651221105052 0.000000000035 -956.651221105 18 9.527370781261e+02 -5.576038747379e+03 1.992894866453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01308364e+00 7.62573250e-01 2.45037073e-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 38 39 40 41 42 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012874114 -0.008501280 -0.070674338 -0.038258881 -0.032121565 0.049646925 0.000114400 -0.004677646 0.009508370 -0.005070103 0.001461088 0.003091616 -0.005386267 -0.003766570 0.005288416 -0.006209662 -0.005292605 -0.011578273 -0.008444589 -0.000206984 -0.004954272 0.010243719 0.003608013 0.072248965 0.000127712 0.002080773 -0.001771691 -0.001103060 -0.002035041 0.002648974 0.019841573 0.000484274 0.005573834 0.031028518 0.017689515 -0.055620725 0.008000005 0.007133835 -0.005280407 0.002734920 -0.006608578 0.008803305 0.004357426 0.000738892 0.002088627 0.006388322 -0.003200460 -0.015363962 -0.007723431 -0.001733438 -0.000547384 0.009995488 0.000563324 0.002283464 -0.002120961 0.000744492 0.003622381 -0.001786185 -0.000132988 -0.000527426 0.004431789 0.015762684 0.010730218 -0.011227492 0.000260766 -0.000839022 -0.001075332 0.010209784 -0.008216653 -0.000950767 0.004261501 0.004156816 0.000801690 0.000611129 0.006069201 0.003739244 0.005023755 -0.001063880 0.004353906 -0.001432330 -0.008222338 -0.002997720 0.002703313 -0.004964629 -0.003922983 -0.003523101 0.002321540 0.003312084 0.002751734 -0.002282101 0.001790152 -0.002616882 0.003283575 0.003800743 0.000645560 0.004195273 -0.000935014 0.000888030 0.004202432 0.005123550 0.000085256 0.001193460 -0.003433513 0.000631664 0.003745043 -0.002655514 -0.001094800 -0.003781371 -0.000971277 -0.002808523 -0.001226124 0.003930246 -0.001479448 -0.002445493 -0.001441809 0.000773438 -0.004668328 -0.000791512 -0.002072524 -0.003888981 -0.001486686 -0.000247013 0.004472196 -0.003248619 0.004438957 -0.001257233 0.072248965 0.013481570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.666081828972 -956.666116374148 -0.000034545176 -956.666116434048 -0.000000059900 -956.666116515791 -0.000000081743 -956.666116610982 -0.000000095191 -956.666116619173 -0.000000008190 -956.666116619707 -0.000000000534 -956.666116619778 -0.000000000071 -956.666116619806 -0.000000000028 -956.666116620 9 9.518340918046e+02 -5.548916749637e+03 1.979789841960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751730 -18.736507 -14.044632 -14.026240 -10.019429 -10.000134 -9.962054 -9.941476 -9.926329 -9.916699 -9.915987 -9.915381 -9.914981 -9.913585 -9.913575 -9.912982 -9.904784 -9.898534 -9.896513 -9.893693 -9.889845 -9.885532 -0.963998 -0.946067 -0.862440 -0.851890 -0.787627 -0.765198 -0.732833 -0.698374 -0.687013 -0.683480 -0.666406 -0.662395 -0.626253 -0.593745 -0.561097 -0.557316 -0.551474 -0.537606 -0.530881 -0.503750 -0.484089 -0.474649 -0.459750 -0.449534 -0.436407 -0.416196 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22.043532 15.958906 15.957109 15.957663 15.956853 15.955585 15.955852 15.955717 15.955049 15.956285 15.954943 15.954734 15.955659 15.956596 15.954527 15.955170 15.954906 15.954352 15.956240 2.391189 2.493205 2.147189 2.074833 1.493416 1.537808 1.539980 1.558461 1.565068 1.601686 1.598811 1.571744 1.526299 1.582002 1.614252 1.451023 1.503988 1.537900 1.508512 1.529343 1.321753 1.182539 1.224202 1.283829 1.580867 1.242290 1.331877 1.377664 1.244013 1.299972 1.231109 1.194462 1.328859 1.438454 1.283454 1.271519 1.286224 1.483902 1.551537 1.786728 1.377532 1.247302 1.079282 1.499255 1.417071 1.394118 1.477888 1.384810 1.372442 1.573130 2.036129 1.139813 1.244164 2.354710 1.131797 2.331283 1.554482 1.508902 1.778338 1.485312 2.002932 1.356647 1.820166 1.264209 1.252524 1.614857 1.300140 1.227089 1.196359 1.270215 1.500002 1.335839 1.286384 1.308883 1.326140 1.228533 1.258603 1.096066 1.304344 1.818054 1.254114 1.259164 1.601485 1.276162 1.214566 1.212612 1.141984 1.547209 1.334953 1.301453 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2.729432 2.778602 2.651601 2.658642 2.826853 2.820870 2.768550 2.842262 3.517485 3.212988 3.027902 3.201551 3.737743 5.060585 5.082834 57.409571 57.408415 57.407050 57.407689 57.409018 57.406413 57.413041 57.408126 57.390826 57.400055 57.399797 57.395267 57.383565 57.394751 57.381975 57.397129 57.381366 57.382164 80.073189 80.071776 105.845686 105.844470 9.518340918046D+02 PT4815.400S 2018-01-11T06:26:35.000+01:00 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 37 38 39 40 41 42 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.222349 -0.278743 -0.382266 -0.476400 -0.219621 -0.660186 0.532723 0.195860 -0.464841 -0.392660 0.474520 0.285149 -0.231596 -0.239784 -0.462450 -0.342926 0.476410 -0.247087 -0.384108 -0.412031 -0.806000 -0.824808 0.280706 0.242377 0.254289 0.318937 0.360485 0.242903 0.239070 0.230708 0.231099 0.240374 0.303735 0.234451 0.234768 0.235104 0.260003 0.246666 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22.33704 22.38267 22.46925 22.53249 22.54483 22.55607 22.58663 22.60174 22.60581 22.62114 22.64336 22.66487 22.66888 22.67877 22.71716 22.76732 22.79166 31.47732 31.54359 41.54060 41.56284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85920 0.97163 0.86337 1.30917 1.03073 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0.51024 0.26532 0.51035 0.26752 0.50728 0.25941 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 38 39 40 41 42 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.257562 -0.326964 -0.355207 -0.450665 -0.230624 -0.640355 0.502894 0.185780 -0.453963 -0.382469 0.463590 0.287630 -0.227557 -0.235137 -0.453075 -0.353430 0.450479 -0.242529 -0.367477 -0.384741 -0.785707 -0.811696 0.286086 0.247896 0.255836 0.326141 0.365425 0.238343 0.232303 0.228535 0.228705 0.241986 0.301059 0.231611 0.228466 0.227363 0.265682 0.243011 0.240457 0.224437 0.222134 0.233312 0.00000 1.27831423e+00 8.35634292e-01 3.69732014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2492 2.1240 0.9398 3.9939 -107.5716 -124.7720 -135.3888 3.9279 -1.0248 -4.0601 15.0058 -2.1945 -12.8114 3.9279 -1.0248 -4.0601 -1.1102 57.6621 28.4571 29.2066 33.7417 19.6610 0.1949 20.1375 23.0416 -23.9180 -10564.4563 -978.2338 -1221.7700 255.9989 246.9854 240.2335 -235.8781 142.7568 -258.2523 -2230.4839 -2067.5324 -352.9629 -154.5406 108.1866 98.4895 0 -956.6661166 6.916E-9 3.553E-5 11.1564747,-1.6315461,-9.5249286,2.9202743,-0.7619034,-3.0185727 C01 [X(C18H20N2O2)] 1.2783142 0.8356343 0.369732 @ 0.000008266 0.000003544 -0.000106358 0.000027010 -0.000032619 0.000084222 0.000045742 -0.000079135 -0.000103666 -0.000101153 -0.000023795 0.000002716 0.000069161 0.000014894 -0.000045618 -0.000059105 -0.000006626 0.000000411 0.000022529 0.000025755 -0.000029649 0.000074095 -0.000030887 0.000116494 0.000022932 -0.000061995 0.000035982 0.000042725 0.000047943 0.000003809 0.000025927 0.000015399 0.000031465 -0.000110451 0.000016263 -0.000002822 -0.000017907 -0.000018335 0.000015283 -0.000018510 0.000004906 -0.000016983 -0.000068775 -0.000010887 -0.000021725 -0.000041336 -0.000008052 -0.000005770 -0.000003633 -0.000016838 -0.000040996 -0.000027581 0.000008462 -0.000007969 0.000057009 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AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000238680 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-550.inp" -scrdir="/scratch/" chk=000238680-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 000238680 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000192 0.000053 0.077088 0.024642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.007166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.6266454594 260 608 260 79 79 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 42 42 42 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 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568654 0.000000 3.450377 2.316340 0.000000 2.361081 2.800712 3.048824 0.000000 2.481504 2.846939 1.482765 2.450943 0.000000 2.800863 4.308990 2.488724 3.772963 1.546876 0.000000 4.313236 4.768914 2.951273 5.002203 2.564251 1.522256 0.000000 1.269801 3.325612 2.526135 1.381690 1.565464 2.549471 3.929060 0.000000 5.135902 5.632417 3.570361 6.025690 3.619523 2.556157 1.418592 4.900240 0.000000 5.229238 4.895888 3.646963 5.501707 3.206196 2.560366 1.419935 4.651249 2.437937 0.000000 3.009490 3.857818 4.375929 1.423270 3.841569 5.055027 6.369622 2.525059 7.365048 6.890176 0.000000 4.404243 1.280743 1.377051 3.230976 2.508079 3.762520 4.071211 3.290215 4.688877 4.437557 4.420799 0.000000 6.526202 6.463260 4.610813 7.247935 4.816039 3.861347 2.465875 6.206903 1.415030 2.821890 8.625450 5.512786 0.000000 6.596468 5.828383 4.667501 6.814065 4.509331 3.860429 2.462955 6.008225 2.818928 1.411590 8.219302 5.297582 2.443569 0.000000 4.405728 3.983090 5.148935 2.427646 4.830820 6.198252 7.385385 3.753848 8.404749 7.750787 1.421150 4.816481 9.581870 9.009120 0.000000 2.943943 5.172980 5.274514 2.505678 4.602560 5.520406 6.971404 3.068829 7.896827 7.641060 1.420298 5.563976 9.241736 9.020127 2.451360 0.000000 5.394885 6.372503 7.157994 4.284552 6.694532 7.821747 9.197051 5.289749 10.161937 9.720511 2.862999 7.048465 11.454642 11.060599 2.464416 2.475783 0.000000 7.157426 6.551511 5.080450 7.592763 5.181959 4.374779 2.852547 6.680289 2.449756 2.450928 9.006812 5.783971 1.413006 1.415534 9.855856 9.746501 11.867371 0.000000 5.405134 5.340747 6.501957 3.728322 6.171635 7.476125 8.726333 4.967782 9.731643 9.119400 2.454442 6.166128 10.941381 10.396060 1.408200 2.826395 1.419404 11.246097 0.000000 4.306445 6.267578 6.599238 3.774250 5.994449 6.928867 8.381742 4.474368 9.300608 9.026789 2.444946 6.758713 10.647828 10.405449 2.807941 1.411061 1.418072 11.151508 2.427006 0.000000 5.668523 2.459977 2.463246 4.618357 3.862529 4.876059 4.890097 4.668156 5.135284 5.272012 5.672476 1.521961 5.711815 5.833453 5.926104 6.781835 8.102975 6.038806 7.183228 7.895927 0.000000 6.810065 7.802713 8.650996 5.803310 8.210636 9.313382 10.704948 6.788990 11.656238 11.231869 4.381913 8.499570 12.959346 12.574745 3.858374 3.867811 1.519111 13.385596 2.559482 2.560406 9.482737 0.000000 3.227762 2.567859 2.086520 2.606722 1.108402 2.194766 2.858317 2.174783 4.112012 2.978630 3.989858 2.628757 5.122843 4.261227 4.773413 4.929072 6.814912 5.186926 6.146019 6.264599 4.065724 8.327114 0.000000 2.773357 4.905435 3.417557 3.938640 2.147886 1.105068 2.176639 2.737271 3.314370 2.845827 5.098931 4.590263 4.527718 4.192319 6.289067 5.425932 7.750039 4.883261 7.499919 6.798317 5.832303 9.211389 2.481406 0.000000 2.564361 4.870999 2.806256 4.055151 2.167947 1.104881 2.179789 2.714118 2.656608 3.472221 5.200415 4.174046 4.068206 4.639950 6.445429 5.454336 7.843606 4.882366 7.644925 6.837305 5.138170 9.296370 3.090890 1.759929 0.000000 3.847081 3.226988 1.022773 3.913846 2.154715 2.570757 2.764020 3.190096 2.968180 3.698170 5.184562 2.079980 3.991529 4.559062 6.026927 5.940468 7.911876 4.685138 7.339557 7.268205 2.596903 9.385342 2.908395 3.644148 2.612854 0.000000 3.231117 1.845331 2.759308 1.041589 2.463276 3.969246 4.953177 2.046190 5.993284 5.268934 2.109838 2.552190 7.090122 6.484677 2.566090 3.411895 4.812466 7.306223 3.971591 4.554689 3.950230 6.304359 2.328948 4.263909 4.424170 3.737363 0.000000 4.906072 5.948199 3.697931 6.068833 3.831545 2.756806 2.178478 4.869524 1.097990 3.434188 7.317715 4.912099 2.178327 3.916714 8.431664 7.708164 10.019245 3.441847 9.699323 9.083392 5.286041 11.479521 4.563617 3.564919 2.395518 2.928781 6.166447 0.000000 5.080800 4.633160 3.821381 5.102322 3.103906 2.766495 2.181490 4.412029 3.434968 1.097448 6.438379 4.466316 3.919280 2.173644 7.225093 7.233961 9.203747 3.441781 8.569987 8.576681 5.508957 10.697305 2.545984 2.758120 3.829880 4.146598 4.840539 4.344411 0.000000 7.262418 7.281604 5.352800 8.090298 5.699838 4.734215 3.454748 7.024515 2.179067 3.917771 9.440226 6.234954 1.095924 3.438949 10.412621 10.006866 12.235807 2.179357 11.755186 11.401164 6.233220 13.726255 6.105796 5.436802 4.747572 4.594256 7.956647 2.504171 5.015148 0.000000 7.376818 6.256660 5.440198 7.391012 5.236158 4.734847 3.452335 6.712220 3.914767 2.175653 8.773978 5.893936 3.437599 1.095864 9.461182 9.642763 11.575085 2.180150 10.840936 10.998226 6.429867 13.076632 4.786799 4.937767 5.605101 5.453820 6.979132 5.012505 2.498211 4.346408 0.000000 4.904134 3.318911 4.915768 2.631538 4.766572 6.243490 7.260919 4.009422 8.292539 7.484736 2.182309 4.326892 9.365638 8.653783 1.097008 3.445006 3.455255 9.530353 2.175996 3.904947 5.366053 4.734415 4.544757 6.422937 6.619966 5.847434 2.312271 8.423765 6.939860 10.214322 9.029930 0.000000 2.231744 5.503327 5.142758 2.752475 4.344007 4.986996 6.492457 2.785925 7.352178 7.279560 2.174628 5.695212 8.736614 8.671868 3.438532 1.091575 3.465960 9.326754 3.917953 2.186091 6.930066 4.745569 4.826775 4.827284 4.784288 5.685159 3.778178 7.087152 6.953722 9.466122 9.362091 4.343835 0.000000 8.251563 7.417371 6.059727 8.632343 6.242815 5.470423 3.948187 7.756874 3.444290 3.444084 10.051571 6.654632 2.181218 2.182939 10.855339 10.823453 12.914261 1.095644 12.253416 12.225841 6.756071 14.433251 6.199091 5.958573 5.957902 5.638268 8.294487 4.348130 4.345868 2.514439 2.513866 10.478875 10.418241 0.000000 6.437860 5.778645 7.216194 4.593446 6.989033 8.363340 9.539007 5.902217 10.554785 9.843985 3.442693 6.703969 11.710643 11.069647 2.166523 3.923226 2.179828 11.948919 1.096884 3.425849 7.612001 2.766582 6.869129 8.417045 8.590013 8.078628 4.647410 10.568614 9.261114 12.532266 11.450793 2.493337 5.014760 12.923293 0.000000 4.734231 7.257295 7.376316 4.663203 6.711761 7.477937 8.974086 5.152559 9.840202 9.694445 3.432896 7.660761 11.221128 11.089695 3.905082 2.163735 2.175370 11.793867 3.424191 1.097176 8.787067 2.763100 7.061777 7.278541 7.276460 7.966637 5.524300 9.544858 9.276183 11.937966 11.719983 5.002087 2.503748 12.881016 4.337564 0.000000 6.424491 2.564648 3.369823 5.030934 4.646236 5.795846 5.818954 5.342122 6.146900 6.032955 5.946997 2.145408 6.644564 6.537381 5.938248 7.159673 8.179140 6.828922 7.127266 8.161845 1.099284 9.493722 4.667674 6.684578 6.134709 3.658074 4.227439 6.360640 6.150472 7.178718 7.000652 5.227175 7.458822 7.476604 7.401453 9.116520 0.000000 6.187105 3.191119 2.775024 5.383663 4.154658 4.890781 4.564559 5.232478 4.624428 4.852696 6.555007 2.180866 4.964635 5.176986 6.895661 7.636666 9.098083 5.230732 8.193978 8.819811 1.105058 10.506955 4.322701 5.891391 5.195277 2.643099 4.730312 4.879148 5.247264 5.425219 5.766314 6.328773 7.687348 5.849877 8.643501 9.685758 1.794357 0.000000 5.649386 3.177798 2.782106 4.827604 4.228381 5.156076 5.302178 4.813803 5.367749 5.922505 5.752818 2.178084 6.028456 6.526493 6.071088 6.717586 8.041184 6.576691 7.238236 7.781816 1.105464 9.372874 4.671368 6.159658 5.184050 2.675504 4.336583 5.292126 6.247884 6.416940 7.231421 5.649442 6.821116 7.309415 7.707110 8.605357 1.791830 1.788970 0.000000 7.008710 8.540383 9.214868 6.309633 8.641084 9.614928 11.057556 7.156591 12.018447 11.610788 4.900830 9.198370 13.355301 12.985352 4.613604 4.122776 2.181284 13.804507 3.430982 2.730629 10.255425 1.104519 8.784770 9.410497 9.556163 9.924126 6.925430 11.813914 11.063204 14.124109 13.498946 5.564081 4.830969 14.870481 3.758545 2.526237 10.345006 11.247681 10.138690 0.000000 7.547078 8.061333 9.161179 6.288430 8.731170 9.911105 11.250976 7.391115 12.265146 11.663681 4.903378 8.883698 13.526880 12.979405 4.115120 4.626548 2.181830 13.859647 2.726374 3.433599 9.858171 1.104613 8.722582 9.795038 9.994770 9.959514 6.654802 12.166437 11.059942 14.333673 13.405110 4.817801 5.577733 14.885914 2.524326 3.758423 9.761974 10.889907 9.832913 1.786549 0.000000 7.233630 8.147322 8.942324 6.277445 8.652701 9.769127 11.152514 7.236842 12.008477 11.764950 4.881232 8.754951 13.314117 13.091053 4.356721 4.361895 2.180328 13.818653 3.094602 3.090645 9.600852 1.107907 8.863559 9.765280 9.664085 9.609371 6.761815 11.757253 11.307521 14.021148 13.644452 5.190423 5.195778 14.861826 3.207862 3.196309 9.592755 10.655152 9.378234 1.780550 1.781024 0.000000 C18H20N2O2 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 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,18,13,14,9,10,19,20,15,16,6,17,12,7,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s7;s7;s4;s2s3;s9;s10;s11;s11;;s13s14;s15s17;s16s17;s12;s17;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7121096 0.1121776 0.1036194 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= 14878 NPrTT= 75988 LenC2= 12315 LenP2D= 38332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.221978647103 -956.105845805878 0.116132841224 -956.485660362135 -0.379814556256 -956.555043854871 -0.069383492737 -956.658125090200 -0.103081235328 -956.664667444237 -0.006542354037 -956.665836732630 -0.001169288394 -956.666091938178 -0.000255205548 -956.666114568448 -0.000022630269 -956.666117178911 -0.000002610463 -956.666117119235 0.000000059676 -956.666117638144 -0.000000518909 -956.666117742578 -0.000000104433 -956.666117782885 -0.000000040307 -956.666117787496 -0.000000004611 -956.666117787595 -0.000000000099 -956.666117787623 -0.000000000028 -956.666117787631 -0.000000000008 -956.666117788 18 9.518341145476e+02 -5.548916856079e+03 1.979789978285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541560. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.55D+02 1.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.46D+02 2.33D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.34D-01 5.23D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.33D-04 1.23D-03. 89 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.52D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.92D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.29D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 602 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.034 6.785 175.087 -9.784 22.225 156.163 504.352 1.598 343.794 -34.250 89.641 319.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3838.700S 2018-01-11T06:42:47.000+01:00 -18.75172 -18.73651 -14.04463 -14.02625 -10.01942 -10.00014 -9.96206 -9.94147 -9.92633 -9.91669 -9.91598 -9.91536 -9.91498 -9.91359 -9.91357 -9.91298 -9.90479 -9.89853 -9.89651 -9.89369 -9.88984 -9.88553 -0.96399 -0.94607 -0.86244 -0.85189 -0.78763 -0.76520 -0.73283 -0.69837 -0.68701 -0.68348 -0.66640 -0.66239 -0.62625 -0.59374 -0.56110 -0.55732 -0.55147 -0.53760 -0.53088 -0.50375 -0.48409 -0.47465 -0.45975 -0.44953 -0.43641 -0.41619 -0.41300 -0.40927 -0.40605 -0.39716 -0.38612 -0.38215 -0.37768 -0.36910 -0.36837 -0.36474 -0.36256 -0.35896 -0.35673 -0.34692 -0.33728 -0.33034 -0.32414 -0.32394 -0.30972 -0.30762 -0.30477 -0.30399 -0.28946 -0.25509 -0.24519 -0.23644 -0.22935 -0.22420 -0.21684 -0.19901 -0.18268 -0.05127 -0.04890 -0.04731 -0.03962 -0.02890 0.00342 0.04825 0.07498 0.08227 0.08824 0.09346 0.09973 0.10411 0.10813 0.11070 0.12122 0.12446 0.12600 0.13197 0.13953 0.14468 0.15091 0.15323 0.15483 0.16091 0.16422 0.16773 0.17069 0.17488 0.17878 0.18019 0.18703 0.19322 0.19693 0.20929 0.21822 0.22238 0.22633 0.23633 0.23889 0.24609 0.25449 0.26062 0.26331 0.26536 0.27319 0.27587 0.27789 0.27964 0.29401 0.29964 0.30577 0.30697 0.30971 0.32107 0.32820 0.33390 0.33788 0.34456 0.35208 0.35310 0.35740 0.36414 0.36582 0.36840 0.37523 0.37766 0.38382 0.39167 0.39656 0.39833 0.40265 0.40533 0.41316 0.41820 0.42380 0.42654 0.43512 0.43764 0.44271 0.44630 0.46754 0.47312 0.47719 0.48581 0.48844 0.49648 0.50737 0.51225 0.52335 0.52781 0.53101 0.53749 0.56618 0.58375 0.59663 0.60551 0.61882 0.63595 0.63951 0.64194 0.65351 0.66054 0.66999 0.67245 0.70568 0.71635 0.73705 0.74580 0.75698 0.77356 0.80188 0.80997 0.83776 0.84736 0.86256 0.87646 0.89478 0.90134 0.91124 0.91260 0.92273 0.94136 0.94801 0.96094 0.98241 0.98554 0.99212 1.00651 1.02084 1.02598 1.03261 1.04288 1.04935 1.05929 1.07815 1.08531 1.09042 1.10194 1.10707 1.13654 1.15428 1.17255 1.18913 1.20875 1.23367 1.25308 1.28145 1.30186 1.31179 1.31530 1.38071 1.39310 1.45371 1.47953 1.49133 1.52393 1.68738 1.72327 22.30341 22.33705 22.38268 22.46924 22.53249 22.54483 22.55607 22.58663 22.60174 22.60581 22.62114 22.64336 22.66487 22.66889 22.67877 22.71717 22.76733 22.79166 31.47732 31.54358 41.54061 41.56283 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 38 39 40 41 42 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.257530 -0.327039 -0.355232 -0.450609 -0.230660 -0.640466 0.502968 0.185639 -0.453865 -0.382636 0.463609 0.287787 -0.227606 -0.235080 -0.452924 -0.353631 0.450315 -0.242526 -0.367410 -0.384650 -0.785640 -0.811706 0.286125 0.247924 0.255880 0.326138 0.365419 0.238304 0.232372 0.228552 0.228673 0.241964 0.301120 0.231611 0.228471 0.227320 0.265668 0.242995 0.240432 0.224444 0.222153 0.233328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.257530 -0.327039 -0.029095 -0.085191 0.055464 -0.136662 0.502968 0.185639 -0.215561 -0.150264 0.463609 0.287787 0.000946 -0.006407 -0.210959 -0.052511 0.450315 -0.010915 -0.138939 -0.157330 -0.036546 -0.131781 0.00000 1.23275369e+00 8.74240939e-01 -4.30878740e-01 3.25034337e+02 6.78539697e+00 1.75086682e+02 -9.78368573e+00 2.22251065e+01 1.56162703e+02 -89.4654 -4.7674 -0.0009 -0.0003 0.0006 1.0787 5.6858 17.5259 30.1371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -89.4635 17.4164 30.0235 38.3936 44.4584 45.9795 47.2631 78.4345 83.7276 97.1398 127.4317 166.0970 181.7599 194.6167 206.4557 238.1586 297.8733 308.0137 333.0845 355.7829 377.6606 404.1307 409.2073 415.9434 431.2631 482.1934 520.6506 536.1557 539.0288 560.7041 589.8542 605.2086 617.2419 633.8375 673.3576 707.0979 720.3234 738.2038 750.5546 779.3275 823.2744 829.0473 833.6304 853.4633 854.9742 858.6321 906.9376 922.4419 933.3514 946.9341 956.2979 977.5614 985.8816 987.3142 989.3595 990.3748 997.8212 1009.6327 1026.1483 1038.0729 1041.3231 1046.4309 1090.2504 1110.1914 1127.0046 1161.2960 1173.1005 1188.6856 1192.3771 1207.4440 1218.5008 1223.0327 1271.5334 1279.4076 1282.5377 1312.8806 1319.0816 1333.8080 1343.0418 1371.1078 1381.6536 1381.6835 1397.0734 1414.1300 1440.0416 1442.6811 1459.2867 1466.8449 1472.2898 1473.6752 1484.0597 1490.0833 1510.3527 1547.8739 1583.3135 1592.1685 1601.7336 1614.2926 1628.1417 1642.5320 2971.3937 2993.2683 2993.9063 3014.0228 3051.6803 3069.8891 3079.5981 3081.2061 3110.9520 3115.2630 3115.8794 3123.1450 3132.3990 3137.3255 3138.9924 3144.7191 3163.4668 3189.9429 3204.9567 3531.1027 1.0320 4.9361 4.0163 4.2237 4.0528 1.0149 4.2691 6.7756 4.8974 4.9774 4.9167 4.3028 4.4076 5.5537 4.7420 4.9410 4.1009 6.1642 2.2547 4.1517 3.5738 2.8237 3.0699 3.5543 3.4062 4.4089 2.7448 2.2159 2.2235 3.4031 2.6480 4.0766 6.3557 6.8131 5.4373 1.9150 3.0271 5.0847 1.7651 4.7126 1.7840 2.5350 4.5281 1.3011 1.4420 1.8016 1.7820 1.4038 2.1258 3.5643 1.3512 1.3959 1.3530 1.5632 2.2811 2.3937 1.3494 2.9453 2.2564 1.7472 1.9046 1.5453 1.7365 3.6110 1.2962 1.7492 1.0604 1.1335 1.1200 2.0780 2.4248 2.6541 1.4027 1.9014 2.2580 1.4126 1.4563 1.2942 1.4458 5.2021 4.0555 1.4510 1.2250 3.5128 2.1427 1.2413 1.1140 1.0471 1.1011 1.0528 2.3022 1.8003 2.7277 2.5863 4.8566 6.0710 6.1013 6.1341 6.2866 2.3956 1.0388 1.0807 1.0407 1.0613 1.0947 1.1010 1.0982 1.0996 1.0881 1.0873 1.0874 1.0907 1.0899 1.0984 1.0971 1.0955 1.1014 1.0943 1.0841 1.0782 0.0049 0.0009 0.0021 0.0037 0.0047 0.0013 0.0056 0.0246 0.0202 0.0277 0.0470 0.0699 0.0858 0.1239 0.1191 0.1651 0.2144 0.3446 0.1474 0.3096 0.3003 0.2717 0.3029 0.3623 0.3733 0.6040 0.4384 0.3753 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