Gaussian 09 GINC-KIMIK2076 CBGUSER 000189366 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.6576999999998 0 1 AuxInfo=1/0/N:20,21,9,10,14,15,19,17,18,11,12,8,22,13,16,7,1,5,6,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:44ClNNN2N2N2CC3CCC3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s4s5;s3;s3;s3s4s6;s11;s12;s17s18;s14;s15;s1s5s6;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s14;s15;s15;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-650.inp" -scrdir="/scratch/" chk=000189366.chk nprocshared=4 mem=3GB #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 000189366 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 17 18 18 19 20 20 20 21 21 21 22 7 13 29 14 15 16 13 16 13 22 16 22 8 9 10 11 12 23 24 25 26 27 28 17 30 18 31 20 32 33 21 34 35 19 36 19 37 38 39 40 41 42 43 44 1.725 1.5081 1.374 1.0245 1.4902 1.4911 1.3718 1.3912 1.3869 1.3981 1.3615 1.4094 1.3539 1.5318 1.5329 1.5438 1.4022 1.4038 1.0953 1.0949 1.1038 1.0982 1.0964 1.0958 1.3982 1.0945 1.3971 1.0891 1.5266 1.1176 1.1124 1.5263 1.1186 1.1121 1.3973 1.0887 1.3984 1.088 1.088 1.0953 1.1003 1.0956 1.0948 1.1006 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 7 7 13 14 14 15 13 13 16 2 2 2 8 8 9 7 7 11 7 7 7 23 23 24 7 7 7 26 26 27 8 8 17 8 8 18 2 2 4 3 3 3 20 20 32 3 3 3 21 21 34 3 3 4 11 11 19 12 12 19 17 17 18 14 14 14 39 39 40 15 15 15 42 42 43 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 13 29 29 15 16 16 16 22 22 8 9 10 9 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 17 30 30 18 31 31 4 5 5 20 32 33 32 33 33 21 34 35 34 35 35 4 6 6 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 5 6 6 126.4972 116.8595 116.192 117.8223 121.0235 121.1531 116.535 114.6463 114.9061 107.8403 110.4515 105.9279 112.9448 111.2649 108.1909 120.7081 120.4072 118.8656 111.7757 111.0924 112.1175 108.188 106.2819 107.1181 110.0086 111.7131 113.1676 107.0426 106.8288 107.778 120.5433 120.0264 119.4124 120.5954 120.3481 119.0561 115.1868 121.3226 123.4826 111.1449 109.4202 108.3078 109.9697 110.9215 106.9663 111.0958 109.4891 108.3051 109.8759 111.006 106.9624 119.0889 117.9728 122.9383 120.2127 119.6752 120.1102 120.1417 119.8687 119.9893 119.6249 120.2118 120.1621 112.3546 110.884 110.9945 107.1914 107.8671 107.3236 112.4958 110.8341 110.8985 107.3598 107.9258 107.0944 115.997 116.5135 127.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 13 13 13 29 29 29 7 7 29 29 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 16 16 13 13 22 22 13 13 22 22 16 16 2 2 9 9 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 7 7 12 12 7 7 11 11 8 8 30 30 8 8 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 11 11 36 36 12 12 37 37 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 16 16 13 13 22 22 16 16 22 22 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 8 9 10 8 9 10 4 5 4 5 20 32 33 20 32 33 21 34 35 21 34 35 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 17 30 17 30 18 31 18 31 19 36 19 36 19 37 19 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 18 38 18 38 17 38 17 38 -67.1669 56.6892 173.6198 104.7899 -131.354 -14.4233 174.5004 -6.4959 2.4966 -178.4997 90.625 -147.7322 -31.4649 -88.9912 32.6517 148.9189 90.5947 -147.8659 -31.5675 -89.7896 31.7497 148.0482 -0.3585 179.5959 -179.9619 -0.0075 178.6729 -0.3066 -179.5944 0.4536 -179.0515 -0.1325 -179.7502 0.5015 179.9005 -0.147 179.8838 -0.369 95.0397 -83.3506 -27.2941 154.3157 -149.2001 32.4097 55.1281 176.0816 -64.097 175.9878 -63.0587 56.7628 -60.3928 60.5607 -179.6179 176.1924 -65.0741 56.7884 59.26 177.9935 -60.144 -65.3662 53.3672 175.2298 -179.789 -1.3369 -1.3743 177.0777 179.8309 0.086 1.4113 -178.3336 0.4383 179.9483 -178.0232 1.4867 -0.5108 179.73 179.2373 -0.5218 -58.1229 61.8084 -178.9965 -179.4446 -59.5133 59.6818 62.4363 -177.6324 -58.4373 -57.486 62.7214 -178.4648 -178.7989 -58.5915 60.2223 63.0938 -176.6988 -57.885 0.483 -179.9219 -179.0248 0.5702 -0.4466 179.9581 179.3123 -0.283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14093 LenP2D= 43568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.82D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00248 0.00412 0.00417 0.00446 0.00483 0.00498 0.00643 0.00901 0.00979 0.01585 0.01752 0.01789 0.01918 0.02042 0.02063 0.02090 0.02093 0.02113 0.02118 0.02120 0.02126 0.02130 0.02173 0.02762 0.03823 0.04144 0.04148 0.04885 0.05352 0.05365 0.05371 0.05490 0.05539 0.05557 0.05633 0.05694 0.05718 0.05755 0.06090 0.06672 0.07154 0.09372 0.09379 0.12781 0.12795 0.14146 0.15335 0.15582 0.15878 0.15959 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16014 0.16030 0.16043 0.16133 0.16248 0.17181 0.18374 0.21844 0.22005 0.22012 0.22028 0.22997 0.23722 0.24831 0.24984 0.25000 0.25013 0.25244 0.25656 0.26059 0.26830 0.28005 0.28844 0.29747 0.29790 0.30473 0.31260 0.31750 0.31958 0.32350 0.32384 0.33134 0.33318 0.33473 0.33621 0.33658 0.33892 0.33968 0.34089 0.34129 0.34142 0.34192 0.34211 0.34239 0.34280 0.34356 0.34958 0.34989 0.35045 0.35114 0.37171 0.41642 0.42088 0.42488 0.43673 0.44791 0.45292 0.45511 0.45763 0.45930 0.47010 0.47493 0.50558 0.51643 0.53243 0.53527 RFO step: Lambda=-1.64183567D-07. 1 2 3 0.00142016 0.00000109 0.00000000 0.00000072 0.00000053 0.00000053 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 R44 R45 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 A73 A74 A75 A76 A77 A78 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 D100 D101 D102 D103 D104 3.45326 2.82260 2.58499 1.93157 2.79744 2.80177 2.58738 2.59433 2.59410 2.61958 2.54130 2.63835 2.53000 2.92850 2.92872 2.94084 2.67435 2.68198 2.08716 2.08683 2.08115 2.08306 2.09131 2.08871 2.67177 2.06738 2.66547 2.07289 2.91725 2.08278 2.09040 2.91606 2.08165 2.09055 2.66848 2.07115 2.67296 2.07132 2.07071 2.08867 2.08491 2.08939 2.08925 2.08450 2.08910 2.21634 2.06815 1.99868 2.06917 2.10564 2.10835 2.01640 1.97196 1.98212 1.92578 1.91526 1.84199 1.97977 1.89104 1.90463 2.13357 2.08255 2.06554 1.90765 1.93553 1.92858 1.88080 1.89926 1.91105 1.91408 1.93239 1.94134 1.88980 1.87941 1.90534 2.10816 2.09884 2.07593 2.11293 2.08454 2.08543 2.03067 2.07398 2.17854 1.96512 1.88701 1.87582 1.91424 1.92930 1.89022 1.96504 1.88875 1.87348 1.91197 1.93086 1.89171 2.07660 2.04496 2.16163 2.10137 2.08766 2.09410 2.09667 2.09162 2.09489 2.08169 2.10093 2.10052 1.94479 1.92110 1.92488 1.89369 1.88584 1.89226 1.94715 1.91978 1.92295 1.89700 1.88617 1.88947 2.01174 2.01584 2.25557 -1.07807 1.11584 -3.11735 2.07062 -2.01865 0.03135 3.11309 -0.02759 -0.03536 3.10715 1.56524 -2.60041 -0.56351 -1.58424 0.53329 2.57019 1.56879 -2.59857 -0.56026 -1.56490 0.55093 2.58924 0.03230 -3.10861 -3.11736 0.02492 3.13294 -0.00963 -3.12393 0.01693 3.13602 -0.00458 -3.13706 0.01442 3.13178 -0.00909 -3.13974 -0.00806 2.45535 -0.74651 0.29838 -2.90347 -1.81926 1.26208 0.92828 2.99938 -1.16132 3.09099 -1.12110 1.00139 -1.08220 0.98891 3.11140 3.11886 -1.07999 1.04180 1.05616 3.14050 -1.02089 -1.10718 0.97716 3.09895 3.08055 -0.08556 -0.00135 3.11573 -3.08440 0.08307 -0.00071 -3.11643 -0.00029 3.13064 -3.11769 0.01325 0.00442 -3.13199 3.12012 -0.01630 -1.01571 1.08598 -3.11007 -3.11765 -1.01596 1.07118 1.08248 -3.09901 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0.00008 -0.00037 -0.00048 -0.00067 0.00029 0.00018 -0.00001 0.00050 0.00142 -0.00014 0.00079 0.00098 0.00103 0.00104 0.00104 0.00109 0.00111 -0.00071 -0.00078 -0.00072 -0.00077 -0.00084 -0.00079 0.00014 -0.00007 0.00020 0.00000 0.00077 -0.00022 -0.00023 -0.00001 -0.00060 0.00041 -0.00007 -0.00044 0.00022 0.00000 -0.00012 0.00025 0.00031 0.00023 0.00062 0.00054 0.00044 0.00035 -0.00157 -0.00162 -0.00175 -0.00184 -0.00190 -0.00202 -0.00143 -0.00149 -0.00162 0.00064 0.00069 0.00055 0.00064 0.00069 0.00056 0.00036 0.00041 0.00028 0.00005 0.00004 0.00013 0.00011 0.00009 -0.00018 0.00001 -0.00026 -0.00012 -0.00007 -0.00010 -0.00005 -0.00016 -0.00002 0.00011 0.00025 0.00016 0.00016 0.00014 0.00001 0.00001 0.00000 0.00010 0.00010 0.00009 0.00015 0.00015 0.00015 0.00018 0.00018 0.00018 0.00023 0.00023 0.00023 -0.00004 -0.00002 -0.00008 -0.00007 0.00018 0.00016 0.00003 0.00002 0.00020 -0.00008 -0.00004 0.00001 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00005 -0.00005 0.00009 0.00007 -0.00009 0.00011 -0.00009 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00005 0.00002 -0.00006 0.00003 -0.00003 -0.00004 -0.00001 -0.00009 -0.00020 0.00001 0.00018 0.00010 0.00000 0.00005 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00006 -0.00007 -0.00007 0.00003 0.00004 0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00072 -0.00070 -0.00079 -0.00059 -0.00056 -0.00066 -0.00090 0.00124 -0.00103 0.00111 0.00061 0.00063 0.00063 0.00074 0.00076 0.00075 -0.00044 -0.00046 -0.00046 -0.00057 -0.00059 -0.00058 0.00008 -0.00037 0.00020 -0.00024 0.00160 -0.00069 -0.00036 0.00012 -0.00132 0.00103 0.00026 -0.00091 0.00049 0.00002 -0.00075 0.00043 -0.00027 -0.00038 -0.00007 -0.00018 -0.00026 -0.00037 -0.00113 -0.00118 -0.00121 -0.00127 -0.00133 -0.00135 -0.00102 -0.00108 -0.00111 0.00089 0.00095 0.00089 0.00095 0.00101 0.00095 0.00066 0.00072 0.00066 -0.00002 0.00001 0.00009 0.00012 0.00009 -0.00009 -0.00001 -0.00020 -0.00009 -0.00003 -0.00012 -0.00006 -0.00007 -0.00002 0.00011 0.00017 0.00008 0.00007 0.00006 0.00002 0.00001 0.00000 0.00005 0.00005 0.00004 0.00010 0.00009 0.00009 0.00011 0.00011 0.00011 0.00013 0.00012 0.00012 0.00001 -0.00002 -0.00006 -0.00009 0.00008 0.00010 0.00002 0.00005 3.45346 2.82251 2.58494 1.93159 2.79742 2.80174 2.58734 2.59435 2.59408 2.61959 2.54128 2.63840 2.52995 2.92859 2.92880 2.94075 2.67445 2.68188 2.08714 2.08679 2.08117 2.08305 2.09130 2.08872 2.67172 2.06737 2.66553 2.07288 2.91728 2.08279 2.09040 2.91609 2.08165 2.09056 2.66851 2.07115 2.67288 2.07132 2.07071 2.08865 2.08491 2.08938 2.08924 2.08451 2.08909 2.21630 2.06823 1.99863 2.06919 2.10559 2.10838 2.01636 1.97192 1.98211 1.92569 1.91505 1.84199 1.97996 1.89114 1.90463 2.13362 2.08255 2.06549 1.90763 1.93550 1.92859 1.88078 1.89933 1.91105 1.91410 1.93238 1.94135 1.88984 1.87940 1.90529 2.10819 2.09886 2.07589 2.11295 2.08459 2.08536 2.03060 2.07401 2.17857 1.96514 1.88706 1.87580 1.91423 1.92929 1.89021 1.96505 1.88874 1.87351 1.91196 1.93086 1.89171 2.07655 2.04500 2.16164 2.10137 2.08770 2.09407 2.09669 2.09158 2.09491 2.08168 2.10092 2.10054 1.94477 1.92108 1.92485 1.89371 1.88588 1.89228 1.94716 1.91979 1.92293 1.89699 1.88618 1.88947 2.01172 2.01582 2.25562 -1.07879 1.11515 -3.11814 2.07004 -2.01921 0.03069 3.11219 -0.02635 -0.03639 3.10826 1.56585 -2.59978 -0.56288 -1.58351 0.53405 2.57094 1.56835 -2.59903 -0.56072 -1.56546 0.55034 2.58866 0.03238 -3.10897 -3.11716 0.02468 3.13454 -0.01031 -3.12429 0.01705 3.13470 -0.00355 -3.13680 0.01351 3.13227 -0.00907 -3.14049 -0.00763 2.45508 -0.74689 0.29832 -2.90365 -1.81952 1.26170 0.92715 2.99820 -1.16252 3.08971 -1.12242 1.00004 -1.08322 0.98783 3.11029 3.11974 -1.07903 1.04269 1.05711 3.14152 -1.01994 -1.10652 0.97788 3.09961 3.08053 -0.08554 -0.00126 3.11586 -3.08431 0.08298 -0.00073 -3.11662 -0.00038 3.13062 -3.11781 0.01319 0.00435 -3.13201 3.12023 -0.01613 -1.01564 1.08605 -3.11000 -3.11764 -1.01595 1.07118 1.08254 -3.09896 -1.01183 -0.99620 1.11032 -3.09122 -3.09871 -0.99218 1.08946 1.10008 -3.07659 -0.99495 0.00397 3.13581 -3.12699 0.00485 -0.00592 -3.13777 3.13043 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.006883 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.170942e-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 R44 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 17 18 18 19 20 20 20 21 21 21 22 7 13 29 14 15 16 13 16 13 22 16 22 8 9 10 11 12 23 24 25 26 27 28 17 30 18 31 20 32 33 21 34 35 19 36 19 37 38 39 40 41 42 43 44 1.8274 1.4937 1.3679 1.0221 1.4803 1.4826 1.3692 1.3729 1.3727 1.3862 1.3448 1.3962 1.3388 1.5497 1.5498 1.5562 1.4152 1.4192 1.1045 1.1043 1.1013 1.1023 1.1067 1.1053 1.4138 1.094 1.4105 1.0969 1.5437 1.1022 1.1062 1.5431 1.1016 1.1063 1.4121 1.096 1.4145 1.0961 1.0958 1.1053 1.1033 1.1057 1.1056 1.1031 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A73 A74 A75 A76 A77 A78 7 7 13 14 14 15 13 13 16 2 2 2 8 8 9 7 7 11 7 7 7 23 23 24 7 7 7 26 26 27 8 8 17 8 8 18 2 2 4 3 3 3 20 20 32 3 3 3 21 21 34 3 3 4 11 11 19 12 12 19 17 17 18 14 14 14 39 39 40 15 15 15 42 42 43 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 13 29 29 15 16 16 16 22 22 8 9 10 9 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 17 30 30 18 31 31 4 5 5 20 32 33 32 33 33 21 34 35 34 35 35 4 6 6 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 5 6 6 126.9867 118.4962 114.516 118.5545 120.6445 120.7995 115.531 112.9849 113.5672 110.3391 109.7361 105.538 113.4325 108.3486 109.1272 122.2447 119.3216 118.3466 109.3002 110.8975 110.4997 107.7617 108.8195 109.4953 109.6688 110.718 111.2306 108.2773 107.6825 109.1678 120.7888 120.2545 118.9421 121.0619 119.4351 119.4866 116.3487 118.8303 124.821 112.5933 108.1176 107.4767 109.6781 110.5409 108.3018 112.5887 108.2174 107.3426 109.5479 110.6304 108.387 118.9803 117.1673 123.8523 120.3998 119.614 119.9834 120.1302 119.8408 120.0283 119.272 120.3746 120.351 111.4283 110.0709 110.2873 108.5003 108.0509 108.4187 111.5637 109.9955 110.1768 108.6901 108.0694 108.2584 115.2643 115.4991 129.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 13 13 13 29 29 29 7 7 29 29 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 16 16 13 13 22 22 13 13 22 22 16 16 2 2 9 9 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 7 7 12 12 7 7 11 11 8 8 30 30 8 8 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 11 11 36 36 12 12 37 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 16 16 13 13 22 22 16 16 22 22 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 8 9 10 8 9 10 4 5 4 5 20 32 33 20 32 33 21 34 35 21 34 35 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 17 30 17 30 18 31 18 31 19 36 19 36 19 37 19 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 18 38 18 38 17 38 17 -61.7688 63.9331 -178.6107 118.638 -115.6601 1.796 178.367 -1.5807 -2.0259 178.0264 89.6815 -148.9927 -32.2869 -90.7705 30.5553 147.2611 89.8853 -148.887 -32.1003 -89.662 31.5657 148.3524 1.8507 -178.1102 -178.6115 1.4276 179.5042 -0.5516 -178.9879 0.9702 179.6806 -0.2622 -179.7404 0.826 179.4379 -0.5209 -179.894 -0.4615 140.681 -42.7716 17.096 -166.3566 -104.2358 72.3116 53.1864 171.8518 -66.5385 177.1005 -64.2341 57.3756 -62.0053 56.6601 178.2698 178.6973 -61.8787 59.6908 60.5137 179.9377 -58.4927 -63.4367 55.9872 177.5568 176.5023 -4.902 -0.0773 178.5184 -176.7231 4.7598 -0.041 -178.558 -0.0166 179.3727 -178.6305 0.7589 0.2535 -179.45 178.7698 -0.9337 -58.196 62.2223 -178.1936 -178.6284 -58.2101 61.3739 62.0217 -177.56 -57.9759 -57.0836 63.6117 -177.1192 -177.5493 -56.854 62.4151 63.0224 -176.2824 -57.0132 0.2274 179.6701 -179.1597 0.283 -0.3439 -179.7868 179.3591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 0 297.6576999999998 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AuxInfo=1/0/N:20,21,9,10,14,15,19,17,18,11,12,8,22,13,16,7,1,5,6,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:44ClNNN2N2N2CC3CCC3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s4s5;s3;s3;s3s4s6;s11;s12;s17s18;s14;s15;s1s5s6;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s14;s15;s15;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062431 0.000000 5.049204 4.689992 0.000000 4.524949 2.328719 2.362281 0.000000 2.691745 2.370992 4.126787 2.445351 0.000000 2.690397 4.111213 2.359983 2.443135 2.424553 0.000000 5.414547 1.493655 6.098662 3.760573 2.935267 5.159251 0.000000 5.203467 2.498325 6.583860 4.387292 3.122069 5.371001 1.549695 0.000000 5.213615 2.489245 6.596911 4.404101 3.120748 5.387588 1.549812 2.591074 0.000000 6.964209 2.428617 7.057004 4.704685 4.423134 6.491955 1.556225 2.518287 2.530676 0.000000 5.227265 3.736631 7.606764 5.518441 3.746157 6.057032 2.597034 1.415203 2.955286 3.506304 0.000000 5.640962 2.930413 6.427363 4.396687 3.632872 5.475387 2.563186 1.419240 3.893408 3.174965 2.433997 0.000000 3.960465 1.367915 3.583536 1.372859 1.386224 2.743396 2.561384 3.155283 3.160161 3.766910 4.204553 3.451825 0.000000 6.409641 4.947585 1.480341 2.790065 5.060807 3.735155 6.437126 7.080509 7.076501 7.103942 8.263898 6.830185 4.161950 0.000000 5.206132 6.022258 1.482632 3.731623 5.032833 2.766166 7.361475 7.724775 7.747576 8.429764 8.617651 7.558744 4.801878 2.547118 0.000000 3.972643 3.561873 1.369181 1.372740 2.757924 1.396153 4.881270 5.320902 5.336597 5.984720 6.282006 5.297197 2.322426 2.476344 2.480264 0.000000 5.686256 4.889404 8.377339 6.449624 4.659613 6.751376 3.894433 2.459702 4.364844 4.675654 1.413839 2.812985 5.220391 9.096704 9.282907 7.087713 0.000000 6.067845 4.302365 7.318413 5.516372 4.567222 6.231522 3.871636 2.463641 5.047907 4.432383 2.819200 1.410506 4.632686 7.812109 8.304621 6.227432 2.438853 0.000000 6.096159 5.125790 8.255926 6.457487 5.021313 6.838268 4.400797 2.852813 5.245125 5.061207 2.452249 2.448104 5.407648 8.902908 9.146667 7.071924 1.412100 1.414470 0.000000 7.140004 5.366135 2.516048 3.450890 5.704695 4.552944 6.816492 7.249558 7.732418 7.342301 8.500536 6.702279 4.740400 1.543744 3.383326 3.338313 9.175075 7.533922 8.750053 0.000000 5.539147 6.727530 2.517342 4.537063 5.634791 3.408263 8.018463 8.552136 8.135373 9.112204 9.364573 8.600167 5.511598 3.384971 1.543115 3.331942 10.141010 9.435396 10.181473 4.561045 0.000000 1.827387 3.542025 3.537718 2.697565 1.344798 1.338819 4.274422 4.359315 4.371974 5.739095 4.866102 4.676508 2.277277 4.764312 4.103781 2.288313 5.583223 5.416500 5.839257 5.501855 4.653556 0.000000 5.717495 2.675751 6.504449 4.387628 3.576609 5.564069 2.180207 3.532076 1.104477 2.772935 4.046644 4.714783 3.360183 6.849481 7.692943 5.355654 5.458708 5.970558 6.287757 7.635067 7.939433 4.725926 0.000000 5.929430 3.450465 7.691590 5.483269 4.070284 6.403200 2.200535 2.892106 1.104304 2.753021 2.847918 4.277323 4.214177 8.165731 8.828768 6.417697 4.201917 5.278123 5.254117 8.776528 9.208136 5.308604 1.784239 0.000000 4.216962 2.799805 6.255932 4.257968 2.490415 4.733460 2.193225 2.831218 1.101299 3.498287 2.965222 4.103709 2.977907 6.949699 7.257719 4.942177 4.274543 5.130729 5.207954 7.693397 7.583281 3.605227 1.793738 1.801136 0.000000 7.484954 3.398770 8.079314 5.717751 5.113975 7.336297 2.188992 2.751473 2.791353 1.102306 3.342526 3.541491 4.671686 8.186699 9.419362 6.952150 4.432407 4.585555 4.963901 8.415936 10.082812 6.456804 3.172114 2.558589 3.789395 0.000000 7.398045 2.692684 7.066119 4.780483 4.813249 6.717259 2.205700 3.494586 2.747649 1.106675 4.456302 4.178039 4.012338 6.978236 8.473266 6.090797 5.704409 5.488939 6.145685 7.343425 9.025415 6.077613 2.530129 3.039550 3.777264 1.790242 0.000000 7.387999 2.681313 7.028324 4.743072 4.804852 6.689143 2.211171 2.759668 3.506096 1.105295 3.917691 2.887031 3.991545 6.947013 8.430849 6.056133 4.869649 4.085677 4.945614 6.956582 9.262885 6.059150 3.776572 3.790295 4.366319 1.782386 1.802678 0.000000 5.937025 1.022145 4.690252 2.420365 3.263621 4.621588 2.175452 3.243419 3.216098 2.472634 4.568563 3.431962 2.018995 4.633197 6.122034 3.784463 5.685157 4.816418 5.795317 4.956054 6.852821 4.296073 3.151720 4.111361 3.695756 3.563433 2.479247 2.475612 0.000000 5.264521 4.073913 7.988444 5.899630 3.953815 6.328005 2.818675 2.181697 2.571891 3.733265 1.094011 3.432807 4.531941 8.687937 8.973618 6.633292 2.166294 3.912848 3.434451 9.091565 9.559096 5.066198 3.650058 2.199292 2.510103 3.442300 4.518619 4.397761 4.942275 0.000000 5.974894 2.627287 5.843810 3.852574 3.750686 5.290274 2.747514 2.178908 4.239587 3.144427 3.429457 1.096928 3.187050 6.058696 7.059477 4.851942 3.909715 2.171618 3.438317 5.809043 8.167701 4.729452 4.860713 4.786955 4.535110 3.769216 3.999265 2.595962 2.842190 4.343757 0.000000 6.501150 4.284948 2.102593 2.407687 4.789435 3.949360 5.768182 6.599671 6.371956 6.307027 7.827812 6.473950 3.712621 1.102159 3.397285 2.591324 8.780056 7.592897 8.684633 2.178022 4.012972 4.753993 6.037486 7.446386 6.368548 7.399438 6.067293 6.199924 3.849211 8.191594 5.690192 0.000000 7.081468 5.926333 2.097294 3.772447 5.954586 4.409346 7.411150 8.124088 7.938658 8.059977 9.284073 7.923830 5.125428 1.106194 2.615847 3.300627 10.143864 8.910580 9.982970 2.192071 3.076075 5.540769 7.620155 9.034679 7.784102 9.146100 7.845479 7.942002 5.592608 9.654313 7.159264 1.790008 0.000000 4.505463 6.093525 2.105419 3.941539 4.758123 2.384567 7.319345 7.482648 7.699573 8.510762 8.251840 7.289992 4.791267 3.396971 1.101560 2.602333 8.790738 7.890581 8.630453 4.010972 2.175350 3.665797 7.789567 8.741386 7.104929 9.439624 8.682466 8.524692 6.348106 8.631393 6.909055 4.195609 3.655156 0.000000 6.191737 6.731551 2.097587 4.415649 5.946162 3.755514 8.120573 8.448403 8.635798 9.090290 9.409807 8.134050 5.591531 2.613400 1.106273 3.306088 10.018161 8.825762 9.756023 3.071313 2.192715 5.078289 8.576660 9.721540 8.212189 10.110027 9.132364 8.979253 6.716622 9.843449 7.538678 3.653296 2.473939 1.790549 0.000000 6.055420 5.839142 9.250237 7.379316 5.404566 7.469804 4.770276 3.447343 4.977761 5.542639 2.175231 3.908924 6.117317 10.048257 10.079482 7.939081 1.096006 3.434555 2.177647 10.181670 10.870145 6.241012 6.077834 4.650825 4.797717 5.167063 6.532354 5.830559 6.674829 2.484891 5.005593 9.744518 11.074946 9.528611 10.853731 0.000000 6.685263 4.948916 7.483040 5.880766 5.264180 6.618947 4.737269 3.452536 6.019540 5.173615 3.915246 2.174756 5.208022 7.893481 8.425711 6.531080 3.434580 1.096098 2.180340 7.405906 9.674957 5.976041 6.882231 6.308925 6.113315 5.398688 6.194164 4.634646 5.320519 5.008855 2.495896 7.769009 8.990596 8.005816 8.821870 4.344226 0.000000 6.730886 6.187774 9.053890 7.390820 5.953957 7.610414 5.496464 3.948575 6.310308 6.112597 3.446379 3.442591 6.399709 9.733582 9.856045 7.914150 2.181644 2.183529 1.095772 9.491343 10.938090 6.646457 7.365502 6.270795 6.226551 5.962196 7.206393 5.939616 6.839044 4.338033 4.344126 9.589801 10.810835 9.265524 10.420615 2.513914 2.516681 0.000000 7.305271 6.196591 2.788544 4.180205 6.224315 4.765096 7.619362 7.902724 8.530733 8.245303 9.086385 7.273823 5.435062 2.202612 3.180705 3.766410 9.645087 7.955182 9.138809 1.105274 4.472682 5.825920 8.505401 9.577457 8.394160 9.297327 8.322956 7.845248 5.891179 9.714620 6.430260 3.105923 2.566515 3.701078 2.575134 10.622600 7.739004 9.792930 0.000000 6.767864 4.653799 2.797732 3.010582 5.136402 4.361781 6.038159 6.346438 7.092666 6.540532 7.615242 5.693931 4.137946 2.183898 3.859811 3.174727 8.231660 6.489829 7.741981 1.103288 5.155486 5.103074 7.108540 8.094009 7.101968 7.585806 6.660253 6.079246 4.265721 8.278452 4.774975 2.505591 3.103274 4.260696 3.737147 9.259641 6.331427 8.473368 1.792416 0.000000 8.172117 5.915474 3.464976 4.212923 6.573318 5.575775 7.352860 7.885443 8.307538 7.675208 9.200198 7.317621 5.484533 2.188437 4.313136 4.293813 9.913881 8.191244 9.468439 1.105660 5.330947 6.484585 8.122431 9.328999 8.385009 8.758126 7.577710 7.219397 5.339072 9.792902 6.345308 2.530453 2.523800 5.040019 3.899405 10.950414 8.023740 10.223093 1.789260 1.791810 0.000000 6.388062 6.911471 2.783252 4.741822 6.147346 4.132031 8.257388 8.953498 8.368149 9.215690 9.854838 9.025634 5.821573 3.179721 2.203992 3.745512 10.726459 9.965499 10.785391 4.475033 1.105584 5.334392 8.037190 9.452198 7.924521 10.221467 9.004770 9.359437 6.896456 10.026263 8.508534 3.695668 2.580705 3.104963 2.575910 11.498243 10.208371 11.596261 4.514243 5.212883 5.052388 0.000000 4.780737 6.341276 2.808232 4.346382 5.044343 2.959530 7.520257 8.079673 7.460817 8.697561 8.784711 8.289811 5.102322 3.875862 2.182217 3.172749 9.605271 9.151048 9.782567 5.166054 1.103072 4.037991 7.266652 8.502326 6.829848 9.611416 8.611848 8.968489 6.589952 8.877222 7.972905 4.281056 3.756999 2.492861 3.102386 10.271165 9.506311 10.565827 5.218970 5.600349 5.983734 1.794627 0.000000 6.037476 7.756073 3.465195 5.562872 6.506886 4.177400 9.019060 9.468775 9.114313 10.157969 10.218622 9.482909 6.500854 4.307507 2.186356 4.294498 10.919208 10.229723 10.931751 5.322012 1.105505 5.410746 8.955609 10.171682 8.499185 11.114262 10.103447 10.301438 7.915812 10.415120 9.080428 5.036402 3.893273 2.532703 2.516819 11.605786 10.429636 11.628005 5.039337 5.964667 6.078079 1.789596 1.789700 0.000000 0.3860276 0.1512143 0.1329512 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14058 LenP2D= 43448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.94D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1354.97845606102 -1355.06581370182 -0.087357640803 -1355.39273782161 -0.326924119789 -1355.40780771037 -0.015069888760 -1355.43959031132 -0.031782600953 -1355.44354115767 -0.003950846345 -1355.44370571503 -0.000164557357 -1355.44372675904 -0.000021044014 -1355.44380447179 -0.000077712754 -1355.44380549588 -0.000001024082 -1355.44380514415 0.000000351722 -1355.44380841037 -0.000003266216 -1355.44380856962 -0.000000159250 -1355.44380857306 -0.000000003444 -1355.44380857327 -0.000000000203 -1355.44380857335 -0.000000000078 -1355.44380857330 0.000000000050 -1355.44380857 17 1.350027244548e+03 -7.064607403387e+03 2.414742014716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85846226e-01 -1.57773486e+00 -4.08974084e-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 43 44 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007356826 0.037163272 0.009050168 0.001595618 0.007643240 0.004480838 -0.001343182 0.000444211 -0.000616876 -0.000137429 0.005831549 0.000300199 -0.001246931 -0.006884808 -0.001778642 -0.000766209 -0.005043999 -0.000958206 -0.008125955 -0.006669378 0.001105504 0.000312193 -0.002910289 0.007117696 -0.002608055 0.013100570 0.005232714 0.003084010 -0.000903984 0.001915774 -0.002185816 0.009278332 0.008600049 -0.000331086 -0.006200964 -0.001862626 -0.019495558 0.003432147 -0.003225753 0.002316044 -0.001538957 0.011015883 0.007086334 0.005501035 -0.007304654 0.017433768 0.002368033 0.005696064 0.000153339 0.008591750 0.001181473 0.002184394 -0.005105506 -0.007551008 0.004794528 0.005067842 -0.008119966 0.005500163 -0.001992453 -0.005121787 -0.000534720 0.004498234 0.006838596 -0.011003514 -0.052064944 -0.013269183 -0.002859192 -0.006077332 0.002278321 0.007241029 -0.001829491 0.000204761 -0.001127713 -0.003581996 -0.000634807 0.003263996 0.001657329 0.000119301 -0.004609377 -0.000564451 0.004351555 -0.002217277 -0.003228257 -0.004595929 -0.003349419 0.003814811 -0.000328549 0.001725365 -0.000971535 -0.002197410 0.000633608 -0.003362982 -0.000964453 -0.002926531 0.008032648 -0.004615936 0.003104911 0.003086770 -0.000780498 -0.001026140 -0.009901577 0.003539875 0.002935151 -0.001456569 0.002795258 0.000427818 0.004757294 0.000189477 0.001904647 -0.002817767 -0.004394181 0.002529144 0.002580181 -0.004180553 -0.004860487 0.004146424 -0.002684478 0.002736141 0.000525551 0.001679914 -0.002444166 -0.006449393 -0.001101598 -0.002805827 -0.006775859 0.000133747 0.002874285 0.001019344 0.000204520 -0.005188726 0.003791923 -0.001744595 0.052064944 0.007554671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1355.45598992322 -1355.45604352887 -0.000053605649 -1355.45604293358 0.000000595290 -1355.45628894360 -0.000246010023 -1355.45629165794 -0.000002714345 -1355.45628949914 0.000002158807 -1355.45629231057 -0.000002811435 -1355.45629238276 -0.000000072185 -1355.45629238365 -0.000000000894 -1355.45629238378 -0.000000000130 -1355.45629238380 -0.000000000019 -1355.45629238 11 1.349728016582e+03 -7.051752361125e+03 2.408457999630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V -100.688069 -14.036282 -14.028467 -14.000356 -13.999124 -13.997176 -10.013332 -10.012304 -10.009753 -9.964692 -9.936931 -9.933541 -9.910819 -9.900891 -9.900023 -9.899576 -9.899411 -9.898437 -9.897657 -9.891913 -9.887252 -9.881815 -9.167154 -6.992947 -6.979749 -6.978298 -0.954725 -0.894216 -0.871315 -0.820426 -0.807292 -0.770533 -0.747119 -0.723692 -0.700626 -0.679943 -0.668860 -0.661438 -0.629176 -0.608808 -0.599248 -0.577434 -0.566602 -0.540178 -0.535361 -0.520831 -0.499350 -0.482218 -0.460517 -0.456515 -0.434581 -0.424521 -0.415109 -0.406585 -0.398624 -0.394277 -0.389922 -0.389009 -0.381066 -0.374146 -0.368583 -0.359031 -0.352067 -0.349823 -0.346873 -0.334871 -0.328385 -0.327158 -0.324464 -0.316747 -0.314158 -0.311155 -0.308302 -0.302909 -0.302175 -0.290271 -0.289042 -0.256712 -0.246578 -0.222208 -0.219693 -0.215060 -0.210857 -0.205167 -0.197687 -0.055709 -0.040798 -0.032419 -0.030434 -0.002150 0.060122 0.071579 0.085906 0.089677 0.091909 0.093233 0.098608 0.101319 0.102296 0.110218 0.113677 0.121360 0.124070 0.131894 0.136679 0.142633 0.146109 0.149553 0.150425 0.162719 0.164806 0.166970 0.167493 0.174660 0.176529 0.179225 0.187355 0.191723 0.191910 0.193286 0.203031 0.205499 0.210603 0.214380 0.221559 0.228841 0.236089 0.240875 0.252316 0.253696 0.258160 0.264172 0.265254 0.268804 0.271924 0.282230 0.286683 0.291271 0.293645 0.302383 0.312897 0.317910 0.325799 0.334957 0.338321 0.342613 0.345649 0.346864 0.362034 0.365133 0.368566 0.376360 0.378466 0.384480 0.385149 0.391433 0.397922 0.407042 0.409462 0.412134 0.420607 0.427377 0.433369 0.437247 0.440787 0.449023 0.457842 0.462679 0.479174 0.490531 0.493557 0.497939 0.504342 0.513150 0.534498 0.548587 0.561174 0.575433 0.593390 0.604757 0.609048 0.616283 0.632510 0.636220 0.646112 0.672533 0.678770 0.705765 0.708798 0.711708 0.723571 0.737699 0.742389 0.748030 0.753405 0.759637 0.777993 0.798720 0.816625 0.821911 0.849132 0.874736 0.880384 0.885844 0.898317 0.915321 0.926904 0.940575 0.949198 0.955850 0.963210 0.988041 1.010116 1.020132 1.034577 1.051973 1.055931 1.070639 1.076631 1.084916 1.096177 1.098826 1.105843 1.111992 1.120579 1.125197 1.134009 1.151741 1.159779 1.165997 1.168691 1.199819 1.209124 1.236238 1.259821 1.274540 1.327238 1.346397 1.375023 1.408876 1.426610 1.470717 1.483455 1.524266 1.527016 1.612438 5.891592 5.914093 5.922893 8.860705 22.333805 22.410267 22.450003 22.459509 22.522356 22.532991 22.549383 22.565833 22.598296 22.619912 22.636340 22.644148 22.657591 22.693165 22.701684 22.788684 31.483874 31.522284 31.532237 31.552806 31.593897 217.766643 137.016779 22.045908 22.044560 22.044870 22.044681 22.045078 15.956701 15.956920 15.957261 15.960895 15.958891 15.958877 15.954975 15.955627 15.955436 15.956273 15.955416 15.954423 15.954450 15.957204 15.957131 15.955481 21.398002 20.478696 20.496747 20.498331 1.805609 1.882097 1.932625 2.017076 2.061656 1.544035 2.819261 1.559216 1.468566 1.581879 1.590102 1.593634 1.368636 1.663819 1.798453 1.534923 1.491624 1.569495 1.583102 1.593576 1.573453 1.458263 1.163772 1.462294 1.236722 1.295475 1.270991 1.227493 1.202987 1.239917 1.193655 1.149271 1.818152 1.323299 1.177044 1.228854 1.145373 1.180263 1.271843 1.175290 1.205029 1.167940 1.406915 1.149870 1.393924 1.297146 1.203585 1.260875 1.638313 1.389910 1.429301 2.348066 2.266527 1.505428 1.157776 1.963101 1.888702 1.682981 1.835211 1.966635 1.914110 1.485965 1.439834 2.974023 1.269269 2.084228 1.109167 1.232473 1.375483 1.671003 1.189148 1.647521 1.231450 1.296968 1.353237 1.252182 1.265738 1.186107 1.298107 1.182497 0.948703 1.221113 1.389393 1.364353 1.242778 1.281204 1.024963 1.286775 1.148536 1.075110 1.192259 1.167343 1.432098 1.482542 1.324070 1.213249 1.621849 1.622937 1.187370 1.628539 1.441871 1.407939 1.245683 1.285144 1.382925 1.598801 1.369886 1.374967 1.505793 1.615782 1.517383 1.517531 1.689957 1.952340 1.994551 1.745740 1.764982 1.845863 1.563439 1.762448 1.727462 1.778245 1.565281 1.636483 1.949128 1.928064 1.665955 1.830192 1.883618 2.132805 2.136699 2.171159 1.895350 1.816316 2.232073 2.215124 1.887793 1.959597 2.222781 2.649443 2.314447 1.859888 2.168952 1.905208 2.404779 2.470049 2.429459 2.045769 2.047647 2.261950 3.540265 2.224819 2.502558 2.671750 2.324705 2.175620 1.875865 3.241932 2.208553 2.375525 2.134089 2.461171 2.865912 2.434783 2.653739 2.590523 2.430104 2.594578 2.597340 2.366603 2.443838 2.581088 2.577705 2.450674 2.595121 2.890204 2.865556 2.925364 2.879012 2.907422 2.890914 2.846888 2.973175 2.851564 2.928360 2.887780 2.749688 2.850885 2.833469 2.962771 2.712980 2.719750 2.755342 2.675542 2.587521 2.657261 2.615436 2.655755 2.730480 2.637699 2.595825 2.647881 3.095765 2.694197 2.741146 2.666609 2.868554 2.904048 2.875999 2.950420 3.134247 2.813771 3.729011 3.090641 2.985365 3.764390 3.950188 3.816915 3.394313 4.176650 16.519139 16.516026 16.584692 34.876289 57.407430 57.395496 57.399360 57.400410 57.407648 57.409006 57.412171 57.406043 57.397887 57.378336 57.395624 57.382776 57.399228 57.394784 57.394411 57.382450 80.072822 80.073308 80.071697 80.071809 80.069931 561.966497 1.349728016582D+03 PT8198.100S 2017-10-17T17:14:16.000+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 37 38 39 40 41 42 43 44 Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.032589 -0.371162 -0.116112 -0.150714 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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|43 H 1S|2S|44 H 1S|2S 0.74385 1.22399 0.97497 1.00963 1.09567 0.90579 1.80300 1.78291 1.80135 0.22722 0.22887 0.22787 0.92746 0.66955 0.90033 0.95322 0.59355 0.96269 1.15913 0.83109 0.81839 0.75418 0.96785 0.97702 1.17084 0.10529 0.15492 0.45316 1.15916 0.83109 0.81884 0.70617 0.96745 0.95811 1.15884 0.06841 0.05856 0.38930 1.15961 0.83044 0.87162 0.73474 0.91000 1.10921 0.94994 -0.05213 0.31555 0.30562 1.15969 0.83034 0.88221 0.72706 1.09545 0.90973 0.94894 0.20677 -0.07854 0.31691 1.15967 0.83037 0.87979 0.72689 1.03129 0.98906 0.93522 0.08486 0.07771 0.29742 1.17444 0.81388 0.73413 0.52988 0.74726 0.89352 0.89029 0.02680 -0.00559 0.03264 1.17442 0.81390 0.75639 0.40845 0.82784 0.84449 0.90104 0.03781 -0.08074 -0.20158 1.17423 0.81425 0.72291 0.72176 0.92496 0.93729 0.85459 0.20148 0.24162 0.15601 1.17425 0.81420 0.72432 0.71690 0.92256 0.85715 0.92790 0.24392 0.15138 0.22000 1.17437 0.81402 0.75092 0.56671 0.83329 0.84322 0.94188 0.15831 0.14479 0.17307 1.17437 0.81402 0.75016 0.54724 0.84629 0.85616 0.91604 0.20759 0.24641 0.03063 1.17441 0.81425 0.78543 0.22635 0.87590 0.87626 0.78870 0.07127 0.13615 0.17899 1.17432 0.81427 0.73569 0.62786 0.95165 0.76643 0.91487 0.16715 0.08310 0.12061 1.17432 0.81426 0.73583 0.62945 0.84111 0.88484 0.90613 0.09895 0.14199 0.12564 1.17440 0.81430 0.78124 0.23702 0.87244 0.86981 0.80083 -0.01226 0.14016 0.17827 1.17441 0.81411 0.75421 0.53403 0.83668 0.85333 0.91452 0.19816 0.19833 -0.03807 1.17441 0.81412 0.75422 0.53103 0.82784 0.84127 0.93610 0.11875 0.09699 0.15098 1.17442 0.81416 0.75484 0.53778 0.83267 0.84637 0.92452 0.16131 0.13482 0.06337 1.17425 0.81438 0.72716 0.67589 0.93127 0.91180 0.86319 0.23766 0.20000 0.12665 1.17425 0.81437 0.72699 0.67677 0.90886 0.91784 0.88038 0.20219 0.20617 0.15523 1.17441 0.81425 0.77061 0.51468 0.89603 0.82630 0.80276 0.26670 0.00860 0.22300 0.51055 0.27181 0.51190 0.28250 0.50568 0.21274 0.50955 0.24648 0.51011 0.27401 0.51071 0.25790 0.49191 0.18716 0.51824 0.24419 0.51640 0.24830 0.51058 0.23812 0.51582 0.27326 0.50955 0.22691 0.51604 0.27747 0.51644 0.26135 0.51667 0.26094 0.51611 0.25724 0.51039 0.27750 0.50882 0.24671 0.50915 0.27567 0.51057 0.28340 0.50834 0.23974 0.50901 0.27383 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 43 44 Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.031906 -0.391874 -0.115921 -0.134591 0.001445 -0.012298 0.162754 0.517983 -0.749096 -0.752576 -0.400585 -0.388905 0.072302 -0.355938 -0.352520 0.143785 -0.239708 -0.245715 -0.244252 -0.662262 -0.663048 -0.297331 0.217641 0.205602 0.281573 0.243965 0.215882 0.231393 0.320936 0.237566 0.235302 0.251305 0.210921 0.263538 0.206490 0.222213 0.222395 0.226655 0.212118 0.244473 0.215185 0.206023 0.251924 0.217156 0.00000 -4.73770484e-01 -1.85015320e+00 -1.77578302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2042 -4.7026 -0.4514 4.8753 -118.5615 -140.4869 -133.0497 5.8216 5.2657 -3.0060 12.1379 -9.7875 -2.3504 5.8216 5.2657 -3.0060 -50.0199 -100.4393 -37.7782 25.1237 -8.7641 -18.1397 29.0942 -22.4970 -10.6481 -8.1047 -7636.7401 -2367.9271 -1337.2761 179.0720 52.0709 42.8701 -90.8727 -100.5164 -88.9032 -1662.8865 -1506.5707 -620.7327 -63.6716 -7.5230 11.3834 0 -1355.4562924 8.13E-9 3.289E-5 9.0242084,-7.2767794,-1.7474291,4.3282425,3.9148861,-2.2348702 C01 [X(C16H22Cl1N5)] -0.4737705 -1.8501532 -0.1775783 @ 0.000011810 0.000031356 -0.000009515 0.000013148 0.000030428 -0.000067342 0.000008483 0.000011409 -0.000006151 -0.000010210 -0.000015646 -0.000067328 0.000043917 -0.000000740 -0.000098319 0.000025735 0.000028646 -0.000020971 0.000049530 -0.000048797 -0.000013303 -0.000078136 -0.000043128 -0.000085219 -0.000029531 -0.000002469 0.000029448 -0.000012114 0.000033372 0.000012469 0.000038864 0.000045304 -0.000007079 -0.000011630 -0.000005589 0.000067172 -0.000042866 0.000007360 0.000248322 0.000009666 0.000011220 -0.000006627 0.000001338 -0.000010729 0.000007656 -0.000004151 -0.000031134 -0.000005181 -0.000013795 0.000002815 0.000049686 0.000045864 0.000047710 -0.000013939 -0.000020338 -0.000032255 -0.000029763 -0.000000127 -0.000005259 -0.000013790 -0.000008279 -0.000004668 -0.000001366 -0.000042715 -0.000052533 0.000064379 -0.000000110 0.000002212 -0.000007041 -0.000010820 -0.000007372 0.000001060 0.000009939 0.000008581 0.000008564 0.000002332 -0.000005061 -0.000002338 -0.000003363 -0.000004222 -0.000012579 0.000002283 -0.000004476 -0.000007394 -0.000010432 -0.000001326 -0.000011613 0.000009245 -0.000001909 -0.000000677 0.000017545 0.000003073 -0.000011345 -0.000004063 -0.000004189 0.000002277 0.000000988 0.000000102 -0.000004024 0.000001476 -0.000004005 0.000004008 0.000001213 0.000002520 -0.000007218 0.000003036 0.000002605 -0.000001838 -0.000003630 0.000002238 0.000001968 0.000000260 0.000009540 0.000004872 0.000003208 0.000004454 0.000001906 0.000001573 0.000002766 -0.000001129 0.000003613 0.000003540 -0.000001878 0.000001676 -0.000000894 0.000002876 -0.000001392 -0.000002251 0.000005592 0.000000958 -0.000002597 0.000002715 297.6576999999998 AuxInfo=1/0/N:20,21,9,10,14,15,19,17,18,11,12,8,22,13,16,7,1,5,6,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:44ClNNN2N2N2CC3CCC3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s4s5;s3;s3;s3s4s6;s11;s12;s17s18;s14;s15;s1s5s6;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s14;s15;s15;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189366 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6576999999998 0 1 AuxInfo=1/0/N:20,21,9,10,14,15,19,17,18,11,12,8,22,13,16,7,1,5,6,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:44ClNNN2N2N2CC3CCC3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s4s5;s3;s3;s3s4s6;s11;s12;s17s18;s14;s15;s1s5s6;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s14;s15;s15;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24255.inp" -scrdir="/scratch/" chk=000189366-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 000189366 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000370 0.000071 0.098685 0.025981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.041243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1938.1100427439 272 628 272 85 85 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 44 44 44 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 0 0 297.6576999999998 AuxInfo=1/0/N:20,21,9,10,14,15,19,17,18,11,12,8,22,13,16,7,1,5,6,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:44ClNNN2N2N2CC3CCC3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s4s5;s3;s3;s3s4s6;s11;s12;s17s18;s14;s15;s1s5s6;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s14;s15;s15;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062431 0.000000 5.049204 4.689992 0.000000 4.524949 2.328719 2.362281 0.000000 2.691745 2.370992 4.126786 2.445351 0.000000 2.690397 4.111213 2.359983 2.443135 2.424553 0.000000 5.414547 1.493655 6.098662 3.760572 2.935268 5.159252 0.000000 5.203466 2.498325 6.583859 4.387292 3.122068 5.371001 1.549695 0.000000 5.213616 2.489245 6.596910 4.404101 3.120748 5.387588 1.549813 2.591074 0.000000 6.964209 2.428617 7.057004 4.704684 4.423134 6.491955 1.556224 2.518288 2.530676 0.000000 5.227265 3.736631 7.606764 5.518440 3.746158 6.057033 2.597034 1.415203 2.955285 3.506304 0.000000 5.640962 2.930413 6.427363 4.396687 3.632872 5.475387 2.563187 1.419240 3.893409 3.174966 2.433997 0.000000 3.960465 1.367916 3.583535 1.372859 1.386224 2.743395 2.561385 3.155283 3.160162 3.766910 4.204554 3.451826 0.000000 6.409641 4.947585 1.480341 2.790065 5.060807 3.735155 6.437127 7.080508 7.076501 7.103942 8.263898 6.830185 4.161950 0.000000 5.206133 6.022259 1.482633 3.731624 5.032833 2.766166 7.361476 7.724775 7.747577 8.429765 8.617652 7.558744 4.801878 2.547119 0.000000 3.972643 3.561874 1.369180 1.372741 2.757924 1.396153 4.881270 5.320901 5.336597 5.984720 6.282007 5.297198 2.322426 2.476344 2.480264 0.000000 5.686256 4.889405 8.377339 6.449624 4.659614 6.751376 3.894433 2.459702 4.364844 4.675654 1.413839 2.812985 5.220392 9.096704 9.282907 7.087714 0.000000 6.067844 4.302365 7.318412 5.516372 4.567222 6.231523 3.871636 2.463641 5.047907 4.432383 2.819200 1.410505 4.632687 7.812109 8.304622 6.227433 2.438853 0.000000 6.096158 5.125790 8.255926 6.457487 5.021313 6.838268 4.400798 2.852814 5.245125 5.061208 2.452250 2.448104 5.407648 8.902908 9.146667 7.071925 1.412100 1.414470 0.000000 7.140004 5.366135 2.516048 3.450890 5.704694 4.552944 6.816492 7.249557 7.732418 7.342301 8.500536 6.702279 4.740400 1.543745 3.383326 3.338313 9.175075 7.533922 8.750053 0.000000 5.539147 6.727531 2.517342 4.537064 5.634790 3.408262 8.018464 8.552136 8.135374 9.112204 9.364573 8.600167 5.511597 3.384972 1.543115 3.331942 10.141011 9.435396 10.181473 4.561045 0.000000 1.827387 3.542025 3.537718 2.697565 1.344798 1.338819 4.274423 4.359314 4.371974 5.739095 4.866102 4.676508 2.277277 4.764313 4.103782 2.288314 5.583223 5.416500 5.839256 5.501855 4.653557 0.000000 5.717495 2.675751 6.504449 4.387628 3.576610 5.564069 2.180208 3.532077 1.104477 2.772935 4.046644 4.714783 3.360184 6.849481 7.692943 5.355654 5.458708 5.970558 6.287758 7.635067 7.939433 4.725926 0.000000 5.929430 3.450466 7.691590 5.483269 4.070285 6.403201 2.200536 2.892107 1.104305 2.753021 2.847918 4.277324 4.214178 8.165732 8.828769 6.417698 4.201917 5.278123 5.254118 8.776529 9.208137 5.308604 1.784239 0.000000 4.216962 2.799806 6.255932 4.257968 2.490416 4.733460 2.193226 2.831218 1.101300 3.498287 2.965222 4.103709 2.977907 6.949699 7.257719 4.942177 4.274543 5.130729 5.207955 7.693397 7.583281 3.605227 1.793738 1.801137 0.000000 7.484953 3.398769 8.079313 5.717750 5.113975 7.336297 2.188992 2.751473 2.791353 1.102306 3.342525 3.541491 4.671686 8.186699 9.419362 6.952150 4.432407 4.585555 4.963901 8.415936 10.082812 6.456804 3.172114 2.558589 3.789395 0.000000 7.398045 2.692684 7.066118 4.780482 4.813248 6.717259 2.205699 3.494586 2.747648 1.106674 4.456302 4.178040 4.012338 6.978236 8.473266 6.090797 5.704409 5.488939 6.145686 7.343425 9.025415 6.077612 2.530128 3.039550 3.777264 1.790242 0.000000 7.387998 2.681313 7.028323 4.743071 4.804851 6.689142 2.211170 2.759668 3.506096 1.105295 3.917690 2.887031 3.991546 6.947013 8.430849 6.056133 4.869648 4.085677 4.945614 6.956582 9.262885 6.059149 3.776572 3.790296 4.366319 1.782385 1.802679 0.000000 5.937025 1.022145 4.690252 2.420365 3.263622 4.621588 2.175452 3.243419 3.216098 2.472634 4.568563 3.431962 2.018996 4.633198 6.122035 3.784463 5.685157 4.816418 5.795317 4.956054 6.852821 4.296073 3.151720 4.111362 3.695756 3.563432 2.479247 2.475611 0.000000 5.264521 4.073912 7.988443 5.899630 3.953815 6.328005 2.818674 2.181697 2.571890 3.733265 1.094010 3.432806 4.531941 8.687937 8.973618 6.633292 2.166293 3.912847 3.434451 9.091564 9.559096 5.066197 3.650058 2.199292 2.510103 3.442301 4.518619 4.397760 4.942275 0.000000 5.974895 2.627288 5.843810 3.852574 3.750687 5.290275 2.747514 2.178907 4.239587 3.144427 3.429457 1.096928 3.187051 6.058696 7.059478 4.851943 3.909715 2.171618 3.438317 5.809043 8.167702 4.729452 4.860714 4.786955 4.535111 3.769215 3.999265 2.595961 2.842191 4.343757 0.000000 6.501150 4.284948 2.102593 2.407688 4.789435 3.949360 5.768182 6.599671 6.371956 6.307027 7.827812 6.473950 3.712621 1.102158 3.397285 2.591324 8.780056 7.592897 8.684633 2.178022 4.012972 4.753994 6.037487 7.446387 6.368548 7.399438 6.067294 6.199924 3.849212 8.191594 5.690193 0.000000 7.081468 5.926333 2.097294 3.772447 5.954586 4.409346 7.411150 8.124087 7.938658 8.059977 9.284073 7.923830 5.125428 1.106193 2.615847 3.300626 10.143864 8.910580 9.982970 2.192072 3.076076 5.540769 7.620155 9.034679 7.784103 9.146100 7.845479 7.942002 5.592608 9.654312 7.159265 1.790008 0.000000 4.505463 6.093525 2.105419 3.941539 4.758123 2.384568 7.319345 7.482647 7.699573 8.510763 8.251840 7.289992 4.791266 3.396971 1.101560 2.602333 8.790739 7.890581 8.630453 4.010972 2.175350 3.665797 7.789568 8.741387 7.104929 9.439624 8.682466 8.524691 6.348106 8.631392 6.909056 4.195608 3.655156 0.000000 6.191737 6.731551 2.097588 4.415650 5.946161 3.755514 8.120573 8.448403 8.635798 9.090290 9.409807 8.134050 5.591530 2.613400 1.106273 3.306088 10.018161 8.825762 9.756023 3.071313 2.192715 5.078289 8.576660 9.721540 8.212189 10.110026 9.132364 8.979252 6.716623 9.843449 7.538679 3.653295 2.473939 1.790549 0.000000 6.055419 5.839142 9.250237 7.379315 5.404567 7.469804 4.770276 3.447343 4.977761 5.542640 2.175231 3.908924 6.117318 10.048257 10.079482 7.939081 1.096006 3.434555 2.177647 10.181669 10.870144 6.241012 6.077835 4.650826 4.797717 5.167064 6.532354 5.830559 6.674829 2.484891 5.005593 9.744518 11.074946 9.528611 10.853731 0.000000 6.685262 4.948916 7.483039 5.880766 5.264180 6.618948 4.737269 3.452536 6.019540 5.173616 3.915247 2.174756 5.208023 7.893481 8.425711 6.531080 3.434581 1.096098 2.180340 7.405905 9.674957 5.976041 6.882232 6.308926 6.113316 5.398688 6.194165 4.634646 5.320519 5.008855 2.495896 7.769009 8.990596 8.005815 8.821871 4.344227 0.000000 6.730886 6.187775 9.053890 7.390820 5.953957 7.610415 5.496464 3.948575 6.310308 6.112597 3.446379 3.442591 6.399710 9.733582 9.856046 7.914151 2.181644 2.183529 1.095772 9.491343 10.938090 6.646457 7.365502 6.270796 6.226551 5.962196 7.206393 5.939616 6.839045 4.338032 4.344127 9.589801 10.810836 9.265524 10.420615 2.513913 2.516682 0.000000 7.305271 6.196591 2.788544 4.180205 6.224314 4.765096 7.619362 7.902724 8.530733 8.245303 9.086385 7.273823 5.435062 2.202611 3.180704 3.766410 9.645087 7.955182 9.138809 1.105274 4.472682 5.825920 8.505401 9.577457 8.394160 9.297326 8.322956 7.845247 5.891180 9.714619 6.430261 3.105922 2.566515 3.701077 2.575134 10.622600 7.739004 9.792931 0.000000 6.767864 4.653799 2.797731 3.010582 5.136402 4.361781 6.038159 6.346437 7.092666 6.540532 7.615243 5.693931 4.137947 2.183898 3.859811 3.174727 8.231660 6.489829 7.741980 1.103288 5.155486 5.103074 7.108540 8.094010 7.101968 7.585806 6.660254 6.079246 4.265722 8.278451 4.774976 2.505591 3.103274 4.260695 3.737147 9.259641 6.331427 8.473368 1.792416 0.000000 8.172117 5.915474 3.464976 4.212924 6.573318 5.575775 7.352860 7.885442 8.307538 7.675208 9.200198 7.317621 5.484533 2.188437 4.313136 4.293813 9.913882 8.191244 9.468440 1.105660 5.330948 6.484586 8.122431 9.328999 8.385009 8.758125 7.577710 7.219397 5.339072 9.792902 6.345308 2.530453 2.523800 5.040019 3.899405 10.950415 8.023740 10.223094 1.789261 1.791810 0.000000 6.388062 6.911471 2.783253 4.741822 6.147345 4.132030 8.257388 8.953497 8.368149 9.215689 9.854838 9.025634 5.821572 3.179722 2.203992 3.745512 10.726459 9.965499 10.785390 4.475034 1.105584 5.334392 8.037190 9.452198 7.924521 10.221466 9.004770 9.359437 6.896456 10.026262 8.508535 3.695668 2.580706 3.104963 2.575910 11.498243 10.208371 11.596261 4.514242 5.212883 5.052389 0.000000 4.780737 6.341276 2.808233 4.346383 5.044343 2.959529 7.520257 8.079673 7.460817 8.697561 8.784711 8.289810 5.102322 3.875863 2.182216 3.172748 9.605271 9.151047 9.782567 5.166054 1.103072 4.037991 7.266652 8.502327 6.829848 9.611416 8.611847 8.968488 6.589952 8.877221 7.972906 4.281056 3.756999 2.492862 3.102386 10.271165 9.506311 10.565827 5.218969 5.600348 5.983734 1.794626 0.000000 6.037476 7.756073 3.465196 5.562872 6.506886 4.177400 9.019060 9.468774 9.114313 10.157969 10.218622 9.482909 6.500853 4.307507 2.186355 4.294497 10.919208 10.229723 10.931751 5.322012 1.105505 5.410746 8.955609 10.171682 8.499185 11.114261 10.103447 10.301437 7.915812 10.415119 9.080429 5.036401 3.893273 2.532703 2.516819 11.605786 10.429635 11.628005 5.039337 5.964667 6.078079 1.789595 1.789700 0.000000 C16H22ClN5 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 0 0 297.6576999999998 AuxInfo=1/0/N:20,21,9,10,14,15,19,17,18,11,12,8,22,13,16,7,1,5,6,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:44ClNNN2N2N2CC3CCC3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s4s5;s3;s3;s3s4s6;s11;s12;s17s18;s14;s15;s1s5s6;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s14;s15;s15;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860276 0.1512143 0.1329512 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= 16290 NPrTT= 81530 LenC2= 14058 LenP2D= 43448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.94D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1355.00926809770 -1355.08541180886 -0.076143711161 -1355.40665524890 -0.321243440045 -1355.43003795635 -0.023382707448 -1355.45220987372 -0.022171917373 -1355.45590206377 -0.003692190051 -1355.45607404009 -0.000171976313 -1355.45609830601 -0.000024265926 -1355.45610597887 -0.000007672862 -1355.45618502705 -0.000079048177 -1355.45618538743 -0.000000360383 -1355.45618536638 0.000000021051 -1355.45618577526 -0.000000408877 -1355.45618579852 -0.000000023260 -1355.45618580076 -0.000000002243 -1355.45618580096 -0.000000000193 -1355.45618580092 0.000000000031 -1355.45618580 17 1.349728432659e+03 -7.051753145234e+03 2.408458484029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448828. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.42D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.69D+02 2.13D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 6.02D-01 1.41D-01. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 6.30D-04 3.30D-03. 77 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.37D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.06D-11 2.16D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.18D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.620 -22.271 217.872 8.202 1.841 179.888 442.963 -58.992 412.651 33.562 5.411 320.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4614S 2017-10-17T17:34:17.000+02:00 -100.68806 -14.03628 -14.02847 -14.00034 -13.99912 -13.99716 -10.01332 -10.01230 -10.00973 -9.96469 -9.93693 -9.93354 -9.91082 -9.90089 -9.90002 -9.89957 -9.89942 -9.89843 -9.89766 -9.89191 -9.88724 -9.88182 -9.16715 -6.99294 -6.97974 -6.97829 -0.95472 -0.89421 -0.87131 -0.82042 -0.80729 -0.77053 -0.74711 -0.72369 -0.70062 -0.67994 -0.66886 -0.66144 -0.62917 -0.60881 -0.59925 -0.57743 -0.56660 -0.54018 -0.53536 -0.52083 -0.49935 -0.48222 -0.46052 -0.45651 -0.43458 -0.42452 -0.41510 -0.40659 -0.39862 -0.39428 -0.38992 -0.38901 -0.38106 -0.37414 -0.36858 -0.35903 -0.35207 -0.34982 -0.34687 -0.33487 -0.32838 -0.32716 -0.32446 -0.31674 -0.31415 -0.31115 -0.30830 -0.30291 -0.30216 -0.29027 -0.28904 -0.25670 -0.24657 -0.22221 -0.21969 -0.21505 -0.21085 -0.20516 -0.19769 -0.05570 -0.04080 -0.03242 -0.03043 -0.00214 0.06012 0.07159 0.08590 0.08966 0.09191 0.09324 0.09861 0.10132 0.10229 0.11018 0.11367 0.12138 0.12407 0.13191 0.13669 0.14264 0.14613 0.14955 0.15042 0.16272 0.16481 0.16698 0.16750 0.17468 0.17656 0.17923 0.18735 0.19175 0.19193 0.19330 0.20304 0.20550 0.21065 0.21439 0.22160 0.22890 0.23611 0.24087 0.25231 0.25371 0.25817 0.26418 0.26527 0.26882 0.27192 0.28224 0.28670 0.29130 0.29366 0.30239 0.31294 0.31794 0.32581 0.33497 0.33833 0.34263 0.34565 0.34686 0.36202 0.36515 0.36858 0.37637 0.37847 0.38447 0.38513 0.39148 0.39793 0.40704 0.40944 0.41213 0.42061 0.42737 0.43342 0.43724 0.44070 0.44903 0.45784 0.46269 0.47920 0.49055 0.49360 0.49796 0.50436 0.51318 0.53454 0.54858 0.56118 0.57544 0.59340 0.60475 0.60904 0.61631 0.63251 0.63622 0.64612 0.67254 0.67878 0.70573 0.70879 0.71171 0.72354 0.73772 0.74241 0.74802 0.75343 0.75967 0.77799 0.79873 0.81667 0.82192 0.84914 0.87474 0.88040 0.88584 0.89834 0.91534 0.92690 0.94057 0.94922 0.95587 0.96322 0.98805 1.01013 1.02015 1.03459 1.05198 1.05595 1.07064 1.07663 1.08492 1.09619 1.09883 1.10585 1.11201 1.12059 1.12521 1.13401 1.15174 1.15978 1.16600 1.16868 1.19982 1.20912 1.23624 1.25982 1.27454 1.32724 1.34640 1.37522 1.40888 1.42660 1.47073 1.48350 1.52424 1.52701 1.61245 5.89158 5.91410 5.92289 8.86070 22.33381 22.41027 22.45001 22.45951 22.52236 22.53299 22.54939 22.56583 22.59829 22.61991 22.63633 22.64415 22.65759 22.69316 22.70168 22.78869 31.48389 31.52229 31.53224 31.55282 31.59391 217.76665 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 43 44 Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.031945 -0.391854 -0.115795 -0.134846 0.001176 -0.012537 0.162627 0.518278 -0.749064 -0.752504 -0.400770 -0.389065 0.072522 -0.356081 -0.352667 0.144132 -0.239674 -0.245712 -0.244290 -0.662169 -0.662924 -0.297185 0.217664 0.205628 0.281598 0.243971 0.215882 0.231359 0.320933 0.237590 0.235359 0.251331 0.210945 0.263583 0.206510 0.222220 0.222390 0.226671 0.212088 0.244441 0.215170 0.205998 0.251895 0.217123 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 Cl N N N N N C C C C C C C C C C C C C C C C -0.031945 -0.070921 -0.115795 -0.134846 0.001176 -0.012537 0.162627 0.518278 -0.044174 -0.061292 -0.163180 -0.153707 0.072522 0.106195 0.117426 0.144132 -0.017454 -0.023322 -0.017619 0.009530 0.012092 -0.297185 0.00000 4.89601099e-01 -1.85185752e+00 -1.00743749e-01 2.74619519e+02 -2.22709208e+01 2.17872088e+02 8.20159688e+00 1.84052685e+00 1.79887753e+02 -10.2061 -7.3186 -3.3951 -0.0011 0.0013 0.0023 17.9358 20.7653 27.6237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8118 20.3922 27.6172 40.8040 46.0302 56.3252 86.0850 94.8570 126.4413 155.1851 165.1258 176.7000 178.6449 210.0352 216.6478 226.5320 232.0674 252.6570 271.2949 296.0171 306.5844 318.0441 326.4350 345.7326 372.8982 397.8358 401.0583 411.3530 465.0334 504.6564 532.8866 544.1402 549.0516 556.0398 590.2931 617.3028 642.1749 681.4294 700.4788 704.2402 715.6498 760.2539 771.2371 776.0729 786.3978 794.4752 848.5063 869.9199 884.6090 907.7702 918.9940 928.5028 938.3380 947.7231 974.1930 989.9999 993.4338 1008.8165 1011.2799 1026.5549 1045.0528 1075.7544 1080.9222 1084.1842 1098.1852 1106.9606 1149.9792 1172.4234 1175.0631 1187.7781 1193.3766 1210.9733 1242.1267 1252.4113 1260.2967 1305.8402 1309.7556 1318.7240 1347.7543 1349.3454 1366.1078 1372.2556 1380.4207 1382.1385 1385.1815 1391.3590 1435.2338 1450.7944 1453.3098 1460.3122 1465.1050 1466.6291 1468.4126 1469.0727 1474.3256 1481.7359 1482.7612 1484.3884 1485.0229 1496.0092 1536.6375 1583.5830 1593.4147 1614.0540 2977.5138 2984.5449 2984.8520 2993.6406 3004.0205 3009.6542 3070.7604 3071.7310 3072.4590 3084.4324 3086.4220 3090.1689 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