Gaussian 09 GINC-KIMIK2030 CBGUSER 000203324 EM64L-G09RevD.01 6-Nov-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 268.1827999999999 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,7,8,12,13,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s4s5;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s7;s7;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11389.inp" -scrdir="/scratch/" chk=000203324.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 000203324 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 16 16 16 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 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 9 10 11 9 11 12 10 11 13 7 8 9 10 14 22 23 15 24 25 16 26 27 17 28 29 18 30 19 31 20 32 21 33 34 35 36 37 38 39 40 41 1.2113 1.2116 1.2136 1.4249 1.4244 1.5031 1.4215 1.4269 1.5028 1.5495 1.5509 1.5327 1.5361 1.5014 1.1132 1.1135 1.5009 1.1161 1.1122 1.5048 1.1173 1.1175 1.505 1.1172 1.1174 1.3307 1.0928 1.3308 1.0968 1.3301 1.0926 1.3301 1.0927 1.0816 1.0824 1.0814 1.0803 1.0818 1.0822 1.0818 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 11 7 7 7 8 8 9 6 6 6 14 14 22 6 6 6 15 15 24 1 1 4 2 2 5 3 3 4 4 4 4 16 16 26 5 5 5 17 17 28 7 7 18 8 8 19 12 12 20 13 13 21 14 14 34 15 15 36 16 16 38 17 17 40 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 11 12 12 11 13 13 8 9 10 9 10 10 14 22 23 22 23 23 15 24 25 24 25 25 4 6 6 5 6 6 4 5 5 16 26 27 26 27 27 17 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 34 35 35 36 37 37 38 39 39 40 41 41 125.6545 118.056 116.2858 125.3878 118.0776 116.4391 111.4212 107.3123 106.9331 108.7567 105.9895 116.4709 112.2721 109.0705 108.8282 109.8595 111.3355 105.2123 113.9989 108.2881 109.7046 110.4328 108.7037 105.3595 118.8886 123.2681 117.839 119.4363 122.4457 118.1137 121.9683 121.6576 116.3706 110.2949 108.1066 108.7422 112.2026 109.9775 107.4072 110.3176 108.0574 108.6611 112.2082 110.0073 107.4756 123.3222 114.8278 121.8443 123.0307 115.0247 121.9317 122.9858 114.5558 122.4514 122.9972 114.5073 122.4901 123.151 123.8968 112.9522 122.8889 124.312 112.7989 123.0843 123.9584 112.9572 123.0936 123.9474 112.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 22 22 23 23 6 6 24 24 25 25 4 4 26 26 27 27 5 5 28 28 29 29 7 7 30 30 8 8 31 31 12 12 32 32 13 13 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 1 6 1 6 3 5 3 5 16 26 27 16 26 27 2 6 2 6 3 4 3 4 17 28 29 17 28 29 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 1 4 1 4 1 4 2 5 2 5 2 5 18 30 18 30 18 30 19 31 19 31 19 31 20 32 20 32 20 32 21 33 21 33 21 33 34 35 34 35 36 37 36 37 38 39 38 39 40 41 40 41 -175.8042 3.463 4.9238 -175.809 176.7944 -3.8749 -3.9221 175.4086 98.1951 -24.8162 -141.1318 -81.1452 155.8435 39.5279 -176.4461 2.8272 7.2468 -173.48 179.8381 0.5052 -3.8006 176.8664 95.8382 -27.1623 -143.4892 -80.7999 156.1996 39.8727 -175.2334 -53.2274 61.0533 65.8138 -172.1803 -57.8995 -59.8448 62.1612 176.4419 -52.1614 71.1787 -174.3223 65.9259 -170.734 -56.2349 -168.1299 -44.7899 69.7092 59.6459 -119.5867 -61.0084 119.759 179.3826 0.15 -63.8419 116.9081 55.1298 -124.1202 176.2177 -3.0323 -106.9853 73.8694 131.4588 -47.6865 15.3167 -163.8286 136.7645 -44.5174 14.5959 -166.6859 -100.526 78.1921 -120.2923 60.649 0.2935 -178.7652 119.7774 -59.2813 -118.8103 62.0173 1.7326 -177.4398 121.3265 -57.8459 -179.0706 0.9139 0.0163 -179.9992 178.3431 -1.4941 -0.2883 179.8745 -178.5132 1.6436 0.4722 -179.371 -178.5627 1.5157 0.5446 -179.377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12585 LenP2D= 40108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00203 0.00301 0.00329 0.00370 0.00409 0.00472 0.00579 0.00706 0.00804 0.01000 0.01148 0.01357 0.01669 0.01678 0.01689 0.01704 0.02876 0.02989 0.03005 0.03005 0.03008 0.03016 0.03017 0.03045 0.03068 0.03604 0.04037 0.04198 0.04326 0.04888 0.05038 0.05113 0.05398 0.05455 0.06268 0.06432 0.06757 0.07603 0.08875 0.09638 0.09726 0.09741 0.12836 0.13042 0.13119 0.13240 0.13960 0.14231 0.15830 0.15923 0.15970 0.15994 0.15999 0.16000 0.16001 0.16003 0.16009 0.16022 0.16165 0.17094 0.21094 0.21788 0.21886 0.21973 0.22046 0.22201 0.22242 0.23115 0.24004 0.24854 0.25012 0.25304 0.25738 0.26458 0.26800 0.27509 0.28137 0.29292 0.31373 0.31824 0.31836 0.31861 0.31942 0.31960 0.31980 0.32038 0.32096 0.32188 0.32285 0.32357 0.32368 0.32761 0.33099 0.34420 0.34510 0.34532 0.34591 0.35720 0.35741 0.35767 0.35780 0.35804 0.35826 0.35940 0.38659 0.39299 0.39839 0.41756 0.42901 0.59338 0.59427 0.59548 0.61690 0.83817 0.98466 0.99311 RFO step: Lambda=-3.20437963D-09. 1 2 3 0.00617887 0.00001531 0.00000000 0.00000763 0.00000096 0.00000096 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 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 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 2.38210 2.38340 2.38298 2.67208 2.66898 2.83569 2.66352 2.67449 2.83538 2.96184 3.01088 2.89597 2.90245 2.86408 2.09038 2.08293 2.85986 2.08881 2.09808 2.86671 2.07992 2.08432 2.86718 2.08018 2.08458 2.56366 2.08070 2.56358 2.07471 2.56137 2.07628 2.56106 2.07609 2.07137 2.07300 2.07070 2.07408 2.07099 2.07271 2.07090 2.07251 2.18347 2.06491 2.03465 2.18097 2.06653 2.03510 1.91804 1.90440 1.90043 1.88744 1.83763 2.01390 1.97548 1.86344 1.87590 1.92030 1.93241 1.89319 2.00447 1.85636 1.88518 1.92199 1.91426 1.87671 2.10192 2.12246 2.05807 2.10818 2.11050 2.06358 2.12087 2.11649 2.04573 1.94973 1.85695 1.86644 1.93758 1.92887 1.92178 1.95302 1.85854 1.86351 1.93494 1.92827 1.92317 2.17188 2.02705 2.08415 2.15640 2.03454 2.09207 2.15692 2.02186 2.10422 2.15636 2.02156 2.10506 2.12174 2.11895 2.04250 2.11891 2.12615 2.03812 2.12017 2.12113 2.04189 2.11997 2.12082 2.04240 -3.05402 0.12814 0.06801 -3.03302 3.13087 0.00342 0.00854 -3.11890 1.69466 -0.42242 -2.47601 -1.46484 2.70127 0.64768 3.11515 -0.07240 0.01157 3.10721 3.12248 -0.03322 -0.05650 3.07098 1.67881 -0.43799 -2.49255 -1.42794 2.73844 0.68388 -3.02386 -0.90842 1.11999 1.19256 -2.97518 -0.94677 -1.01942 1.09602 3.12443 -0.92360 1.20706 -3.06579 1.15360 -2.99892 -0.98859 -2.96767 -0.83701 1.17333 0.81830 -2.36436 -1.26752 1.83301 2.96391 -0.21875 -0.84635 2.34125 1.20964 -1.88594 -2.99407 0.19354 -1.96151 1.19588 2.23864 -0.88716 0.14609 -2.97970 2.15633 -1.00562 0.06161 -3.10034 -2.00036 1.12087 -1.99408 1.16829 0.07558 -3.04523 2.21327 -0.90754 -1.99678 1.16647 0.07528 -3.04464 2.21252 -0.90741 -3.13007 0.01285 -0.00475 3.13817 3.10603 -0.03207 -0.01457 3.13052 -3.11912 0.02311 0.00074 -3.14020 -3.11782 0.02764 0.00111 -3.13661 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00009 0.00000 -0.00001 0.00005 0.00002 0.00002 -0.00059 0.00043 -0.00002 -0.00004 0.00008 -0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00012 -0.00002 -0.00009 0.00014 -0.00006 0.00010 0.00056 0.00078 -0.00071 -0.00056 -0.00022 -0.00004 0.00024 0.00010 -0.00015 -0.00014 0.00000 -0.00034 0.00011 0.00012 0.00001 0.00007 0.00007 0.00015 0.00018 -0.00038 0.00011 0.00021 -0.00039 -0.00004 0.00001 0.00002 0.00002 -0.00009 0.00009 0.00002 -0.00002 -0.00002 0.00026 -0.00014 0.00001 -0.00007 -0.00005 -0.00002 -0.00002 -0.00008 0.00010 0.00003 0.00008 -0.00011 -0.00002 -0.00002 0.00004 -0.00010 0.00005 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00047 0.00165 0.00062 0.00179 0.00094 0.00139 0.00079 0.00125 0.00082 0.00084 0.00086 0.00095 0.00097 0.00099 -0.00208 -0.00377 -0.00154 -0.00323 0.00019 -0.00026 -0.00034 -0.00079 0.00171 0.00173 0.00182 0.00221 0.00223 0.00232 0.00011 0.00006 0.00024 0.00058 0.00053 0.00071 -0.00008 -0.00012 0.00005 -0.00099 -0.00112 -0.00094 -0.00067 -0.00080 -0.00062 -0.00164 -0.00178 -0.00159 -0.00556 -0.00675 -0.00559 -0.00678 -0.00424 -0.00543 0.00593 0.00762 0.00613 0.00782 0.00472 0.00642 0.00100 0.00084 0.00082 0.00066 0.00100 0.00084 -0.00024 -0.00018 -0.00015 -0.00009 -0.00028 -0.00022 -0.00025 -0.00023 -0.00033 -0.00032 -0.00036 -0.00034 0.00047 0.00048 0.00043 0.00044 0.00032 0.00033 -0.00010 0.00004 0.00006 0.00021 0.00009 0.00004 0.00002 -0.00003 0.00002 -0.00009 0.00000 -0.00011 -0.00003 0.00002 -0.00004 0.00001 2.38205 2.38336 2.38299 2.67217 2.66899 2.83568 2.66357 2.67451 2.83540 2.96125 3.01131 2.89596 2.90240 2.86416 2.09035 2.08290 2.85983 2.08884 2.09808 2.86673 2.07992 2.08435 2.86720 2.08018 2.08461 2.56365 2.08067 2.56357 2.07474 2.56137 2.07626 2.56106 2.07607 2.07138 2.07298 2.07069 2.07407 2.07098 2.07271 2.07089 2.07251 2.18338 2.06503 2.03462 2.18088 2.06666 2.03504 1.91814 1.90497 1.90121 1.88673 1.83706 2.01368 1.97544 1.86368 1.87600 1.92015 1.93227 1.89319 2.00413 1.85647 1.88530 1.92200 1.91433 1.87677 2.10207 2.12264 2.05769 2.10829 2.11071 2.06319 2.12083 2.11650 2.04576 1.94975 1.85686 1.86653 1.93760 1.92885 1.92176 1.95328 1.85841 1.86352 1.93487 1.92822 1.92315 2.17186 2.02697 2.08425 2.15643 2.03462 2.09196 2.15690 2.02184 2.10426 2.15627 2.02161 2.10511 2.12174 2.11891 2.04254 2.11891 2.12614 2.03812 2.12016 2.12115 2.04187 2.11997 2.12079 2.04241 -3.05354 0.12979 0.06863 -3.03123 3.13181 0.00482 0.00933 -3.11765 1.69548 -0.42158 -2.47515 -1.46389 2.70224 0.64867 3.11307 -0.07617 0.01003 3.10398 3.12267 -0.03348 -0.05684 3.07019 1.68053 -0.43626 -2.49073 -1.42573 2.74067 0.68620 -3.02375 -0.90835 1.12023 1.19314 -2.97465 -0.94606 -1.01949 1.09590 3.12449 -0.92459 1.20594 -3.06673 1.15293 -2.99973 -0.98921 -2.96931 -0.83878 1.17173 0.81274 -2.37111 -1.27311 1.82623 2.95967 -0.22418 -0.84043 2.34888 1.21576 -1.87812 -2.98934 0.19996 -1.96051 1.19672 2.23946 -0.88650 0.14710 -2.97886 2.15609 -1.00580 0.06147 -3.10043 -2.00064 1.12066 -1.99433 1.16806 0.07524 -3.04555 2.21291 -0.90788 -1.99631 1.16695 0.07571 -3.04421 2.21284 -0.90708 -3.13017 0.01290 -0.00469 3.13837 3.10611 -0.03203 -0.01455 3.13050 -3.11910 0.02302 0.00075 -3.14031 -3.11785 0.02765 0.00108 -3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.026759 0.006179 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.694667e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 9 10 11 9 11 12 10 11 13 7 8 9 10 14 22 23 15 24 25 16 26 27 17 28 29 18 30 19 31 20 32 21 33 34 35 36 37 38 39 40 41 1.2606 1.2612 1.261 1.414 1.4124 1.5006 1.4095 1.4153 1.5004 1.5673 1.5933 1.5325 1.5359 1.5156 1.1062 1.1022 1.5134 1.1053 1.1103 1.517 1.1006 1.103 1.5172 1.1008 1.1031 1.3566 1.1011 1.3566 1.0979 1.3554 1.0987 1.3553 1.0986 1.0961 1.097 1.0958 1.0976 1.0959 1.0968 1.0959 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 10 10 11 7 7 7 8 8 9 6 6 6 14 14 22 6 6 6 15 15 24 1 1 4 2 2 5 3 3 4 4 4 4 16 16 26 5 5 5 17 17 28 7 7 18 8 8 19 12 12 20 13 13 21 14 14 34 15 15 36 16 16 38 17 17 40 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 11 12 12 11 13 13 8 9 10 9 10 10 14 22 23 22 23 23 15 24 25 24 25 25 4 6 6 5 6 6 4 5 5 16 26 27 26 27 27 17 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 34 35 35 36 37 37 38 39 39 40 41 41 125.1038 118.3107 116.5767 124.9605 118.4033 116.6028 109.8954 109.1142 108.8867 108.1421 105.2883 115.3879 113.1866 106.767 107.4809 110.0252 110.719 108.4715 114.8479 106.3617 108.0131 110.1219 109.6788 107.5275 120.4314 121.6078 117.9186 120.7899 120.9225 118.2343 121.5171 121.266 117.2118 111.7115 106.3951 106.939 111.015 110.516 110.1098 111.8996 106.4867 106.7713 110.8638 110.4815 110.1897 124.4397 116.1414 119.4128 123.5526 116.5705 119.8667 123.5826 115.8439 120.5628 123.5506 115.8268 120.6109 121.5665 121.4068 117.0266 121.4044 121.8194 116.7759 121.4766 121.5315 116.9919 121.4651 121.5139 117.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 22 22 23 23 6 6 24 24 25 25 4 4 26 26 27 27 5 5 28 28 29 29 7 7 30 30 8 8 31 31 12 12 32 32 13 13 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 1 6 1 6 3 5 3 5 16 26 27 16 26 27 2 6 2 6 3 4 3 4 17 28 29 17 28 29 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 1 4 1 4 1 4 2 5 2 5 2 5 18 30 18 30 18 30 19 31 19 31 19 31 20 32 20 32 20 32 21 33 21 33 21 33 34 35 34 35 36 37 36 37 38 39 38 39 40 41 40 -174.9822 7.3418 3.8965 -173.7795 179.3855 0.1962 0.4893 -178.7 97.0968 -24.2027 -141.8649 -83.929 154.7716 37.1094 178.4848 -4.1479 0.6627 178.0299 178.9051 -1.9034 -3.2374 175.9541 96.1888 -25.095 -142.8124 -81.8151 156.9011 39.1837 -173.2543 -52.0485 64.1709 68.3289 -170.4653 -54.2459 -58.4083 62.7975 179.0169 -52.9183 69.1595 -175.657 66.0966 -171.8256 -56.6421 -170.0347 -47.9569 67.2266 46.8852 -135.4678 -72.6236 105.0235 169.8194 -12.5336 -48.4925 134.1439 69.3071 -108.0564 -171.5473 11.0891 -112.386 68.519 128.2646 -50.8305 8.3706 -170.7245 123.5488 -57.6175 3.5302 -177.6362 -114.6123 64.2213 -114.2526 66.9383 4.3301 -174.4789 126.811 -51.9981 -114.4072 66.834 4.3135 -174.4453 126.7682 -51.9906 -179.3398 0.7365 -0.2724 179.8039 177.9622 -1.8373 -0.8349 179.3656 -178.7127 1.3244 0.0426 -179.9204 -178.6382 1.5836 0.0637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 268.1827999999999 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,7,8,12,13,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s4s5;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s7;s7;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797693 0.000000 4.579907 4.583689 0.000000 2.272761 4.093671 2.309149 0.000000 4.100767 2.276275 2.307965 2.422876 0.000000 2.419376 2.413463 4.191942 2.533652 2.537369 0.000000 2.960785 2.977008 5.186099 3.562013 3.537278 1.549479 0.000000 3.001409 2.890510 5.261549 3.585263 3.581280 1.550931 2.561567 0.000000 1.211321 3.736408 3.629939 1.424925 2.892421 1.532705 2.482642 2.506651 0.000000 3.742631 1.211609 3.624841 2.885152 1.421475 1.536143 2.479339 2.465293 2.609193 0.000000 3.602838 3.605688 1.213632 1.424359 1.426896 2.978483 4.029397 4.087658 2.534819 2.530973 0.000000 2.731959 5.590816 2.752190 1.503090 3.782099 3.910413 4.816975 4.794334 2.510858 4.385114 2.486826 0.000000 5.597375 2.741739 2.751899 3.783397 1.502790 3.911679 4.725571 4.831458 4.391529 2.507952 2.490766 4.976884 0.000000 3.553264 3.495211 4.859032 3.629058 3.532348 2.533464 1.501383 3.901522 3.005705 2.936416 3.886778 4.774256 4.519525 0.000000 2.954284 4.260199 6.387934 4.384247 4.929065 2.559607 2.995363 1.500897 3.067202 3.834512 5.218304 5.326129 6.259560 4.435017 0.000000 3.532513 6.187122 3.255103 2.468350 4.409063 4.652806 5.829022 5.149519 3.368005 5.047186 3.181403 1.504799 5.497965 6.033745 5.678410 0.000000 6.193501 3.522168 3.248678 4.419255 2.468575 4.621998 5.022373 5.800871 5.047123 3.344343 3.182261 5.512119 1.504957 4.373932 7.128463 6.307532 0.000000 3.648001 4.787572 5.259263 3.954318 4.453571 3.489212 2.494022 4.845620 3.437267 4.096482 4.435930 4.744832 5.466316 1.330739 5.119103 6.150172 5.157249 0.000000 4.221829 4.978904 7.650158 5.704731 6.038824 3.703834 3.870979 2.490192 4.385135 4.821196 6.471727 6.650267 7.266195 5.357342 1.330759 6.943076 8.139424 6.069487 0.000000 3.857993 7.136813 4.584310 3.518991 5.572274 5.387662 6.524735 5.622118 4.056301 6.018601 4.431212 2.492607 6.732915 6.889744 5.854658 1.330125 7.593734 6.923077 7.026817 0.000000 7.126379 3.825027 4.576561 5.570804 3.509200 5.329197 5.460243 6.445640 5.999123 4.012851 4.424015 6.739215 2.492853 4.754990 7.753861 7.587553 1.330091 5.599039 8.631083 8.854778 0.000000 3.961470 2.736185 5.928375 4.501667 3.988745 2.183435 1.113244 2.742521 3.451423 2.719378 4.773208 5.838234 4.964010 2.151527 3.201088 6.765411 5.260363 3.269506 3.748585 7.463207 5.465104 0.000000 2.675405 3.989916 5.890472 3.968820 4.467176 2.180428 1.113454 2.801646 2.684348 3.451595 4.739216 4.999930 5.752893 2.170338 2.639495 5.994110 6.070833 2.654065 3.436029 6.490607 6.545118 1.769067 0.000000 4.061343 2.461562 5.815224 4.433526 3.835143 2.176585 2.881636 1.116130 3.463608 2.546552 4.662701 5.751409 4.833975 4.214789 2.160576 6.103659 5.804692 5.330436 2.631211 6.642589 6.255537 2.620370 3.293135 0.000000 3.244535 3.284825 4.994138 3.483649 3.570785 2.192177 3.520260 1.112219 2.713666 2.779003 3.927237 4.560022 4.776005 4.716895 2.135496 4.598597 5.947346 5.615681 3.074991 5.018090 6.725923 3.790977 3.783700 1.772117 0.000000 2.303423 6.096401 3.778204 2.133451 4.538134 4.096742 4.755616 4.941892 2.576419 4.891637 3.374861 1.117332 5.836434 4.735004 5.169385 2.187136 6.275249 4.472998 6.459033 2.652431 7.426955 5.838022 4.698749 5.975426 4.853663 0.000000 3.663668 6.045914 2.456826 2.141855 4.019229 4.625610 5.397334 5.688628 3.344572 4.866030 2.623113 1.117514 4.981255 5.055290 6.314545 2.159241 5.279442 4.901513 7.644621 3.213700 6.526492 6.416698 5.677385 6.572667 5.499938 1.801210 0.000000 6.104119 2.323823 3.779473 4.535408 2.132452 4.108678 4.900145 4.759900 4.898556 2.582958 3.378798 5.831211 1.117203 4.908692 6.239176 6.253567 2.187246 6.017565 7.091314 7.414437 2.653038 4.900285 5.958171 4.514249 4.718885 6.653772 5.964654 0.000000 6.049109 3.682128 2.459993 4.016076 2.140480 4.640341 5.631949 5.452720 4.874729 3.350510 2.627792 4.974076 1.117430 5.452684 6.881409 5.257687 2.159696 6.295873 7.931120 6.509389 3.222661 5.954980 6.599102 5.540405 5.186647 5.961470 4.889732 1.801826 0.000000 4.402408 3.101863 4.706127 3.983958 3.227179 2.956225 2.196872 4.329511 3.631844 2.769187 3.840242 5.226473 3.887784 1.092811 5.120450 6.445777 3.532450 2.121241 6.002546 7.436558 3.737623 2.479936 3.103246 4.441755 5.076420 5.384120 5.372370 4.227026 4.897881 0.000000 2.209599 4.897505 6.259160 4.064298 5.139772 2.779293 3.154891 2.201897 2.727410 4.239051 5.140197 4.759379 6.577146 4.417177 1.096797 5.159888 7.369606 4.834197 2.125522 5.208461 8.102525 3.666275 2.560445 3.106179 2.656776 4.417032 5.774107 6.732651 7.140779 5.255274 0.000000 4.300566 6.059007 2.819550 2.784424 4.165328 4.925582 6.224309 5.398347 3.869351 5.000098 2.997339 2.196509 5.025805 6.403990 6.152791 1.092575 5.933277 6.670373 7.396227 2.126628 7.237933 7.074280 6.553236 6.228496 4.730983 3.127747 2.550090 5.764920 4.595846 6.649003 5.800123 0.000000 6.080627 4.298891 2.810806 4.192744 2.794709 4.903720 5.273142 6.219228 5.014809 3.855802 3.005446 5.057300 2.196209 4.431072 7.456138 5.948594 1.092748 4.952791 8.563152 7.257770 2.127133 5.700087 6.233412 6.397261 6.345695 5.806620 4.632506 3.127316 2.541276 3.708043 7.540789 5.620925 0.000000 4.531410 5.451172 5.458074 4.522850 4.924039 4.412904 3.494487 5.841321 4.280707 4.792607 4.830645 5.169895 5.739583 2.124803 6.189102 6.642040 5.160040 1.081566 7.147551 7.484399 5.526613 4.179894 3.729592 6.293458 6.562581 4.936450 5.095922 6.378629 6.532366 2.498877 5.887791 7.118992 4.804162 0.000000 3.265959 5.447256 5.752163 4.120622 5.094722 3.741541 2.782110 4.922102 3.429452 4.675213 4.904631 4.690425 6.262453 2.132858 4.895286 6.063824 6.096342 1.082405 5.822158 6.651035 6.624512 3.646746 2.497195 5.545313 5.685066 4.176257 4.964425 6.821058 7.029124 3.105172 4.419221 6.737303 5.853770 1.804006 0.000000 4.688492 6.022642 8.503739 6.440186 7.008126 4.594041 4.604023 3.489728 5.084042 5.819222 7.335978 7.239578 8.282759 6.035542 2.122037 7.520734 9.114783 6.583751 1.081350 7.448818 9.612272 4.529232 3.955294 3.709677 4.018519 6.906614 8.257058 8.148926 8.941356 6.778938 2.498158 8.074213 9.485629 7.660270 6.183585 0.000000 5.073551 4.829514 8.041209 6.287677 6.227786 4.092172 4.259611 2.782182 5.037471 4.931446 6.863736 7.362618 7.300534 5.750566 2.135153 7.622749 8.208175 6.620820 1.080339 7.791711 8.580514 3.873090 4.031646 2.471546 3.336201 7.286979 8.325365 6.961992 7.994031 6.239867 3.110238 7.955783 8.756531 7.677016 6.511504 1.800506 0.000000 4.791326 7.782991 5.251058 4.423480 6.263486 6.175505 7.407319 6.224190 4.955124 6.727317 5.186190 3.494159 7.331230 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6.698052 2.143562 5.026307 6.516101 6.700808 1.096985 5.733056 6.936590 7.096676 3.635729 2.486342 5.573378 5.837565 4.641115 5.663148 7.065439 7.494962 3.112642 4.819111 7.302752 6.705546 1.870198 0.000000 4.760787 6.116360 8.369361 6.367708 6.942123 4.617250 4.533546 3.530255 5.115307 5.851270 7.207903 7.153864 8.197180 5.966315 2.142473 7.257179 9.222449 6.537379 1.095767 7.051123 9.776717 4.415104 3.887838 3.739579 4.134227 6.897073 8.186797 8.014223 8.700074 6.738784 2.474390 7.820992 9.695147 7.627381 6.104200 0.000000 5.105094 4.806983 7.860610 6.174517 6.076590 4.009645 3.986834 2.791340 5.007054 4.862224 6.677982 7.269961 7.120091 5.463067 2.148260 7.468587 8.176649 6.360461 1.097558 7.573263 8.581318 3.495022 3.781546 2.444248 3.504951 7.240741 8.204146 6.733087 7.692944 5.978640 3.116447 7.837373 8.818139 7.409460 6.237885 1.867872 0.000000 4.784713 7.988170 5.296748 4.446602 6.362763 6.139580 7.354022 6.005155 4.950669 6.821168 5.240904 3.533777 7.443072 8.021182 6.040373 2.142295 8.400133 8.270695 7.184667 1.095919 9.684959 8.154155 7.174157 7.004038 5.278196 3.757401 4.197209 8.077898 7.085799 8.568879 5.299587 2.486357 8.135962 8.976413 7.974109 7.464355 8.017637 0.000000 3.458866 7.547868 5.289201 3.795425 6.084422 5.380970 6.304979 5.515148 3.998484 6.337386 4.966387 2.787720 7.375522 6.851537 5.350308 2.143630 8.152992 6.873244 6.524014 1.096831 9.357843 7.225534 5.961813 6.607404 5.105754 2.461540 3.612319 8.045636 7.272270 7.547604 4.434075 3.118765 7.856895 7.568374 6.432724 6.721289 7.463560 1.869546 0.000000 7.828472 4.729903 5.290156 6.289120 4.450728 6.239267 6.469237 7.425297 6.741981 4.943383 5.220989 7.310667 3.533496 5.661441 8.771169 8.357390 2.141991 6.375103 9.637593 9.638520 1.095872 6.570678 7.508099 7.279633 7.581327 7.883773 6.906645 3.754181 4.196253 4.648272 9.176552 8.157973 2.486723 6.124179 7.416667 10.640152 9.491579 10.431087 10.021911 0.000000 7.458075 3.419550 5.284586 6.042625 3.796662 5.442390 5.757944 6.341094 6.291691 3.993312 4.955807 7.305776 2.786773 5.332112 7.748705 8.184749 2.143214 6.366069 8.473905 9.401545 1.096726 5.612242 6.856053 5.979145 6.505307 7.924944 7.154018 2.457602 3.611906 4.331519 8.332340 7.945410 3.118668 6.402799 7.364967 9.526943 8.175305 10.117508 9.821228 1.869704 0.000000 0.3342699 0.2810063 0.2038932 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= 241 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12521 LenP2D= 39846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.013502702548 -954.608644814711 0.404857887837 -955.376379693365 -0.767734878655 -955.555856099062 -0.179476405697 -955.560690851119 -0.004834752057 -955.562583402835 -0.001892551716 -955.562702377566 -0.000118974731 -955.562729788436 -0.000027410871 -955.562733717686 -0.000003929250 -955.563031686813 -0.000297969127 -955.563031797929 -0.000000111116 -955.563032370877 -0.000000572948 -955.563032642767 -0.000000271890 -955.563032693819 -0.000000051052 -955.563032696996 -0.000000003177 -955.563032697106 -0.000000000110 -955.563032697151 -0.000000000045 -955.563032697147 0.000000000004 -955.563032697 18 9.518106285091e+02 -5.733968124041e+03 2.073393801178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03366643e-02 7.55564455e-02 -8.79411146e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 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 -0.066677739 -0.012703859 -0.021728840 0.032436760 -0.047211209 0.041201637 0.030630817 0.054113188 -0.020089102 0.004679864 -0.000532605 0.000544595 -0.003026615 0.003412740 -0.002321113 0.004993479 0.005549829 0.001310648 -0.010228280 -0.017724967 0.003206586 0.002281166 -0.001618954 0.015780732 0.065847253 0.019674661 0.014930378 -0.025799046 0.050491247 -0.038552792 -0.031133526 -0.055402574 0.020903876 0.002515960 -0.005224793 -0.014362577 -0.001629653 0.007691098 0.013898384 0.004451156 -0.003969947 0.019419123 0.004820221 0.013501797 -0.012587205 0.018298541 -0.007180934 -0.004897817 -0.014650619 0.014638060 0.001894192 -0.003413081 0.001563833 -0.025292014 -0.013534421 -0.016476393 0.010311239 -0.022028274 0.009440535 0.005772875 0.018079962 -0.017112404 -0.002815775 0.000571381 0.005305517 0.000743449 0.004924947 0.004648171 -0.000190257 -0.003061488 0.002526642 -0.005565321 0.001240005 0.001347267 -0.002586019 0.006992806 0.002670877 0.008217631 -0.001566130 -0.005019204 0.007212447 -0.004041660 0.002122491 -0.009918677 -0.004756122 -0.006861862 -0.002878935 0.005872969 0.000556801 -0.003005739 -0.003055952 -0.001605862 0.001655206 0.000975946 0.003867087 0.002778993 0.001690713 0.000649706 -0.004338716 0.009985002 0.001209988 -0.006449629 -0.011478419 -0.001114589 0.003418026 -0.011045384 -0.001176674 -0.004405482 0.010851640 -0.002264036 0.008162593 0.000749721 0.008513751 0.007917982 -0.003998690 -0.007977515 -0.007813112 0.004111873 -0.000169693 -0.010922851 -0.001877082 -0.002147211 0.011441382 0.066677739 0.017016342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.582960151683 -955.583025779583 -0.000065627900 -955.583025073165 0.000000706418 -955.583125694161 -0.000100620996 -955.583125092039 0.000000602121 -955.583126299170 -0.000001207131 -955.583126570284 -0.000000271114 -955.583126653595 -0.000000083311 -955.583126655288 -0.000000001693 -955.583126655610 -0.000000000322 -955.583126655695 -0.000000000085 -955.583126655690 0.000000000005 -955.583126656 12 9.508798670381e+02 -5.692420108557e+03 2.053175630892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.772698 -18.769655 -18.768991 -14.077558 -14.076294 -10.064286 -10.034451 -10.033709 -9.960382 -9.950648 -9.949279 -9.926274 -9.918033 -9.917740 -9.911928 -9.909717 -9.908163 -9.906427 -9.905905 -9.899566 -9.895441 -1.011302 -0.982243 -0.979974 -0.895641 -0.873049 -0.777578 -0.733004 -0.720297 -0.717524 -0.692687 -0.657484 -0.642992 -0.634736 -0.624258 -0.591003 -0.575017 -0.536663 -0.521799 -0.515305 -0.502334 -0.493128 -0.473296 -0.460957 -0.436967 -0.435606 -0.428690 -0.422770 -0.412515 -0.410998 -0.404255 -0.400069 -0.392543 -0.387668 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0.07958 0.63057 -0.50922 0.34453 -0.02003 0.00829 -0.01545 0.01052 -0.02624 -0.02615 0.00844 -0.00437 -0.02738 -0.04549 0.03032 0.01289 -0.00019 0.05182 -0.05442 -0.01784 0.00426 0.01010 -0.00655 -0.00639 0.00737 -0.00929 0.00625 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85913 0.97300 0.87026 1.03728 1.28149 1.05778 0.24227 0.43095 0.34893 1.13252 0.85913 0.97399 0.86480 1.21723 1.14001 1.01843 0.35827 0.32215 0.33827 1.13252 0.85916 0.97324 0.86336 1.22569 1.05884 1.09581 0.38316 0.26082 0.38942 1.15926 0.83089 0.82725 0.73226 0.98297 0.99257 1.09822 0.10193 0.10802 0.35873 1.15926 0.83089 0.82764 0.72908 0.98579 0.98765 1.10071 0.15358 0.04985 0.36282 1.17435 0.81377 0.72213 0.60752 0.84692 0.88096 0.86357 -0.01375 0.03081 0.00836 1.17427 0.81412 0.72484 0.71096 0.93796 0.84227 0.89444 0.16646 0.12413 0.14045 1.17431 0.81406 0.72517 0.70108 0.88266 0.93887 0.83640 0.09208 0.25768 0.11650 1.17455 0.81387 0.78883 0.28838 0.84053 0.84919 0.78416 0.05490 0.07034 0.12697 1.17454 0.81383 0.78719 0.29420 0.90167 0.81965 0.75544 0.07844 0.05717 0.15008 1.17444 0.81440 0.79332 0.14971 0.84671 0.85785 0.80256 0.12361 0.06580 0.15451 1.17430 0.81418 0.73598 0.69238 0.93848 0.82592 0.88384 0.16380 0.07127 0.13108 1.17430 0.81418 0.73622 0.68963 0.73736 0.98985 0.92011 0.04392 0.18996 0.12830 1.17448 0.81411 0.75917 0.46137 0.92198 0.74313 0.90929 0.05825 0.24139 -0.05111 1.17447 0.81409 0.76213 0.45178 0.88026 0.86412 0.83022 0.02367 0.06937 0.14917 1.17449 0.81417 0.76270 0.44064 0.93580 0.81655 0.82039 -0.00646 0.12892 0.14295 1.17448 0.81417 0.76254 0.44016 0.83491 0.87077 0.86772 0.08732 0.09133 0.08525 1.17447 0.81425 0.75525 0.60717 0.93557 0.73697 0.93146 0.21935 0.28002 0.13463 1.17446 0.81425 0.75511 0.60249 0.92930 0.85648 0.82005 0.23806 0.17531 0.23099 1.17448 0.81427 0.75854 0.59154 0.93069 0.83766 0.83212 0.10558 0.24950 0.25944 1.17448 0.81426 0.75860 0.59214 0.84848 0.85400 0.89806 0.19169 0.17142 0.25025 0.50744 0.25476 0.50893 0.23256 0.50893 0.23346 0.50972 0.26496 0.50665 0.24819 0.50715 0.23843 0.50723 0.25191 0.50700 0.23962 0.51410 0.25063 0.51197 0.22338 0.51317 0.23703 0.51310 0.23767 0.51307 0.27113 0.51155 0.26152 0.51261 0.26655 0.51277 0.26837 0.51238 0.26910 0.51140 0.26066 0.51238 0.26896 0.51131 0.26023 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 O O O 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 -0.233602 -0.224810 -0.242018 -0.192095 -0.187267 0.065358 -0.529897 -0.538800 0.208294 0.167780 0.217097 -0.431232 -0.423842 -0.032045 -0.019271 -0.030140 -0.028649 -0.589138 -0.596503 -0.553824 -0.553392 0.237798 0.258505 0.257606 0.225319 0.245164 0.254423 0.240859 0.253379 0.235274 0.264650 0.249804 0.249222 0.215799 0.226920 0.220840 0.218862 0.218523 0.227937 0.218652 0.228463 0.00000 -5.23875994e-02 1.96842471e-01 1.56936715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1332 0.5003 0.3989 0.6536 -122.1592 -130.6453 -121.7176 -2.9471 -4.0011 1.5445 2.6815 -5.8046 3.1231 -2.9471 -4.0011 1.5445 31.7924 1.0289 -23.1377 -26.2767 -5.4681 -7.7847 15.1091 0.2084 12.5945 11.0300 -3675.3561 -3132.8816 -1327.9599 -67.4707 38.4518 -30.7235 170.7620 122.8540 163.7971 -1102.6218 -857.4240 -698.1764 53.2184 -11.3536 28.2808 0 -955.5831267 4.288E-9 3.613E-6 1.9936145,-4.3155567,2.3219422,-2.1911097,-2.9747293,1.1483086 C01 [X(C16H20N2O3)] -0.0523876 0.1968425 0.1569367 @ -0.000003369 -0.000009059 -0.000000187 -0.000004699 0.000004340 0.000001425 -0.000007251 -0.000004494 -0.000002978 -0.000004582 -0.000005081 -0.000002431 -0.000002531 -0.000006296 0.000007000 0.000001108 0.000003919 -0.000006693 -0.000002079 -0.000004763 0.000004085 -0.000001496 0.000002744 -0.000001060 0.000004808 -0.000002561 0.000002614 0.000003681 0.000000370 -0.000000702 0.000002621 0.000006638 -0.000006702 0.000000560 0.000004278 -0.000002234 0.000003479 0.000002660 0.000004587 -0.000000078 0.000002449 -0.000001590 -0.000004268 -0.000001388 0.000001058 -0.000002138 0.000003508 -0.000001594 0.000005911 0.000001592 -0.000005796 0.000002884 -0.000002946 0.000004114 0.000002140 0.000003342 0.000002668 -0.000002695 -0.000006045 -0.000004725 0.000001556 0.000000285 0.000003552 0.000000735 0.000000992 0.000004562 0.000001919 -0.000002337 0.000003177 0.000001632 0.000002252 0.000002586 -0.000000649 0.000001921 0.000002673 0.000002714 -0.000004319 -0.000001659 0.000001317 0.000000884 -0.000006289 -0.000002584 0.000000913 0.000000738 -0.000000628 0.000004689 0.000000519 0.000001578 0.000000207 0.000005127 0.000003228 -0.000000261 -0.000003034 -0.000002469 -0.000000815 -0.000008174 -0.000001809 0.000000386 0.000003000 0.000001014 -0.000004143 0.000005126 0.000005833 -0.000004631 0.000002821 0.000002699 0.000001348 0.000001813 -0.000002884 0.000004113 -0.000000247 -0.000001125 -0.000003022 -0.000008882 0.000000107 0.000000051 -0.000004706 -0.000001753 0.000001276 0.000005889 -0.000002440 0.000007003 0.000000550 268.1827999999999 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,7,8,12,13,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s4s5;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s7;s7;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000203324 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,7,8,12,13,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s4s5;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s7;s7;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26627.inp" -scrdir="/scratch/" chk=000203324-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 000203324 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 16 16 16 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 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000065 0.083026 0.027027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.037439e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.7814723288 250 584 250 77 77 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 41 41 41 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 0 268.1827999999999 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,7,8,12,13,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s4s5;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s7;s7;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836426 0.000000 4.655141 4.656800 0.000000 2.322503 4.130835 2.333883 0.000000 4.131584 2.323209 2.333610 2.413691 0.000000 2.441803 2.437346 4.214710 2.525293 2.528614 0.000000 2.914942 2.913185 5.454061 3.704630 3.694667 1.567339 0.000000 3.115475 3.023098 5.074604 3.474751 3.459236 1.593292 2.587425 0.000000 1.260554 3.758001 3.647238 1.414003 2.874490 1.532484 2.525487 2.531334 0.000000 3.760614 1.261239 3.642162 2.870827 1.409474 1.535908 2.524686 2.487589 2.593422 0.000000 3.636613 3.639517 1.261019 1.412365 1.415280 2.954772 4.215478 3.900821 2.508200 2.505138 0.000000 2.775236 5.629406 2.755906 1.500582 3.770994 3.901215 4.942322 4.689411 2.502741 4.370326 2.478490 0.000000 5.626123 2.778903 2.755146 3.769435 1.500420 3.906910 4.914148 4.687051 4.372031 2.499957 2.481151 4.956733 0.000000 3.513412 3.355039 5.425140 3.956197 3.859706 2.573751 1.515608 3.956660 3.107205 3.002301 4.321191 5.087814 4.901843 0.000000 3.082342 4.382906 6.232660 4.297980 4.850597 2.618272 3.041258 1.513375 3.116187 3.876561 5.070155 5.226729 6.159074 4.509060 0.000000 3.566988 6.359373 3.289425 2.497449 4.494656 4.657307 5.902652 4.988167 3.381626 5.129903 3.234358 1.517000 5.581121 6.323268 5.423593 0.000000 6.264661 3.534196 3.284154 4.445296 2.500298 4.718667 5.393667 5.800897 5.081582 3.374190 3.219690 5.499121 1.517248 4.940726 7.208143 6.380807 0.000000 3.679541 4.691850 6.030209 4.451697 4.872861 3.600694 2.542271 4.971094 3.651409 4.217497 5.034188 5.263720 5.944775 1.356631 5.258175 6.612109 5.808281 0.000000 4.306547 5.056446 7.514267 5.633098 5.957820 3.711569 3.761955 2.529833 4.414588 4.837230 6.337271 6.578189 7.161693 5.256406 1.356586 6.741783 8.210228 6.003412 0.000000 3.826391 7.285269 4.638556 3.531959 5.643711 5.336594 6.476185 5.419204 4.029970 6.074282 4.476567 2.532417 6.815642 7.042784 5.498598 1.355418 7.672471 7.228004 6.724307 0.000000 7.167321 3.781381 4.633209 5.587654 3.535380 5.415363 5.798817 6.490477 6.014931 4.023880 4.461583 6.718950 2.532122 5.208813 7.886702 7.668391 1.355256 6.097091 8.748279 8.934360 0.000000 3.910576 2.641300 6.127018 4.579726 4.096777 2.163446 1.106179 2.704256 3.456475 2.740085 4.890919 5.907225 5.118349 2.160763 3.192578 6.770678 5.645753 3.294915 3.573139 7.344947 5.859649 0.000000 2.566665 3.944807 6.072931 4.039329 4.554397 2.170108 1.102238 2.816757 2.680334 3.465727 4.842762 5.056114 5.877290 2.166572 2.690146 5.945616 6.396179 2.678825 3.329480 6.300355 6.863795 1.791976 0.000000 4.129191 2.598419 5.633162 4.325285 3.709305 2.180047 2.851099 1.105350 3.460711 2.559246 4.481465 5.646925 4.684126 4.199196 2.159411 5.966901 5.808028 5.367316 2.645889 6.463294 6.311107 2.526623 3.270080 0.000000 3.400565 3.431373 4.600071 3.263181 3.315753 2.205742 3.534256 1.110257 2.714968 2.753519 3.571920 4.360110 4.473540 4.764495 2.157453 4.370697 5.754082 5.752575 3.210836 4.820749 6.597571 3.741030 3.787398 1.787081 0.000000 2.307011 6.064962 3.766115 2.096554 4.478114 4.058307 4.820860 4.883678 2.535023 4.823200 3.330517 1.100647 5.770343 4.923598 5.144741 2.170311 6.219647 4.857056 6.450085 2.664626 7.350537 5.865767 4.724910 5.901892 4.740486 0.000000 3.694807 6.002134 2.416254 2.105409 3.940582 4.588926 5.565073 5.546299 3.307867 4.782895 2.569888 1.102976 4.889975 5.449518 6.217685 2.165795 5.189416 5.553300 7.568885 3.283289 6.431894 6.528263 5.798135 6.422934 5.219353 1.806313 0.000000 6.094661 2.331192 3.767868 4.494099 2.097719 4.048114 4.962486 4.589266 4.843555 2.539215 3.340434 5.797572 1.100783 5.107508 6.097064 6.343631 2.168735 6.292611 6.938186 7.499972 2.661453 4.926043 5.971996 4.331022 4.442871 6.565583 5.858397 0.000000 6.040411 3.715284 2.416586 3.962430 2.103165 4.567292 5.758165 5.174337 4.808440 3.306819 2.580625 4.930270 1.103114 5.832322 6.627044 5.313887 2.165681 6.813727 7.683556 6.575086 3.282572 6.023104 6.644782 5.257880 4.730713 5.878189 4.789276 1.807417 0.000000 4.348945 2.915380 5.275110 4.262170 3.567636 2.977041 2.231565 4.378051 3.687432 2.817525 4.265714 5.490828 4.317374 1.101058 5.195584 6.738644 4.156281 2.126008 5.926957 7.611085 4.235568 2.534075 3.125155 4.435026 5.101199 5.506675 5.699250 4.466171 5.333026 0.000000 2.464379 5.087089 6.161279 4.042661 5.140287 2.946864 3.399148 2.232051 2.878541 4.359777 5.061578 4.693507 6.553034 4.712370 1.097889 4.836872 7.547363 5.224433 2.128160 4.726806 8.339295 3.842503 2.829123 3.124871 2.611647 4.457363 5.744604 6.660633 6.946069 5.525085 0.000000 4.407618 6.376481 2.902275 2.889518 4.372728 5.027682 6.413103 5.277189 3.966261 5.209661 3.146358 2.227469 5.226521 6.840155 5.917105 1.098720 6.105322 7.271997 7.217022 2.135142 7.434060 7.189468 6.601453 6.144183 4.501555 3.125888 2.542334 5.989495 4.761518 7.109471 5.481782 0.000000 6.248980 4.370368 2.894184 4.304004 2.891945 5.099895 5.793063 6.296888 5.144499 3.956144 3.123652 5.107154 2.227411 5.201812 7.629932 6.054376 1.098619 5.857497 8.731561 7.379639 2.135416 6.221300 6.710088 6.472083 6.199278 5.828620 4.601339 3.124547 2.541737 4.514670 7.822274 5.792211 0.000000 4.579268 5.304092 6.360987 5.069279 5.372917 4.512331 3.541154 5.962568 4.496477 4.891568 5.508137 5.777296 6.271067 2.144487 6.336368 7.215794 5.865979 1.096124 7.089015 7.907579 6.036300 4.204066 3.770315 6.319469 6.694877 5.388050 5.874823 6.681345 7.149353 2.471299 6.292619 7.842977 5.808818 0.000000 3.325369 5.379079 6.485776 4.625964 5.481312 3.856345 2.803058 5.045949 3.673853 4.796743 5.470570 5.245310 6.698052 2.143563 5.026306 6.516100 6.700809 1.096985 5.733056 6.936590 7.096676 3.635728 2.486342 5.573378 5.837565 4.641114 5.663147 7.065438 7.494962 3.112642 4.819110 7.302751 6.705546 1.870198 0.000000 4.760788 6.116361 8.369362 6.367708 6.942123 4.617251 4.533546 3.530255 5.115307 5.851270 7.207903 7.153864 8.197180 5.966316 2.142473 7.257178 9.222450 6.537379 1.095767 7.051123 9.776717 4.415105 3.887838 3.739578 4.134228 6.897073 8.186797 8.014222 8.700073 6.738784 2.474390 7.820992 9.695147 7.627382 6.104200 0.000000 5.105095 4.806983 7.860611 6.174517 6.076591 4.009645 3.986834 2.791341 5.007054 4.862224 6.677982 7.269961 7.120091 5.463067 2.148260 7.468587 8.176649 6.360461 1.097558 7.573263 8.581319 3.495022 3.781546 2.444248 3.504952 7.240741 8.204146 6.733087 7.692944 5.978641 3.116447 7.837373 8.818139 7.409460 6.237884 1.867872 0.000000 4.784713 7.988171 5.296748 4.446602 6.362763 6.139580 7.354022 6.005155 4.950669 6.821168 5.240903 3.533777 7.443073 8.021182 6.040374 2.142295 8.400133 8.270694 7.184667 1.095919 9.684959 8.154154 7.174157 7.004038 5.278196 3.757402 4.197208 8.077898 7.085798 8.568879 5.299588 2.486357 8.135962 8.976413 7.974108 7.464355 8.017638 0.000000 3.458866 7.547868 5.289201 3.795426 6.084421 5.380971 6.304980 5.515148 3.998484 6.337386 4.966386 2.787721 7.375522 6.851538 5.350308 2.143630 8.152993 6.873244 6.524014 1.096831 9.357844 7.225534 5.961813 6.607404 5.105754 2.461540 3.612319 8.045636 7.272270 7.547604 4.434076 3.118765 7.856895 7.568374 6.432723 6.721289 7.463560 1.869546 0.000000 7.828472 4.729903 5.290156 6.289120 4.450728 6.239267 6.469238 7.425297 6.741982 4.943383 5.220989 7.310667 3.533496 5.661440 8.771169 8.357391 2.141991 6.375104 9.637593 9.638520 1.095871 6.570678 7.508100 7.279633 7.581327 7.883773 6.906645 3.754181 4.196254 4.648272 9.176551 8.157973 2.486723 6.124180 7.416668 10.640153 9.491580 10.431087 10.021911 0.000000 7.458075 3.419550 5.284586 6.042625 3.796662 5.442390 5.757945 6.341095 6.291691 3.993313 4.955807 7.305776 2.786773 5.332112 7.748705 8.184749 2.143213 6.366069 8.473906 9.401545 1.096726 5.612242 6.856054 5.979146 6.505307 7.924945 7.154018 2.457602 3.611906 4.331520 8.332341 7.945410 3.118668 6.402800 7.364967 9.526944 8.175306 10.117508 9.821229 1.869704 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,7,8,12,13,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s4s5;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s7;s7;s8;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342699 0.2810062 0.2038932 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= 13861 NPrTT= 70626 LenC2= 12521 LenP2D= 39846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.028406129163 -954.409950461246 0.618455667917 -955.232581246104 -0.822630784858 -955.579011259225 -0.346430013121 -955.581076079778 -0.002064820553 -955.582889251283 -0.001813171505 -955.583005966589 -0.000116715306 -955.583055256417 -0.000049289828 -955.583067016454 -0.000011760037 -955.583123906119 -0.000056889665 -955.583121479853 0.000002426266 -955.583125003947 -0.000003524094 -955.583124966725 0.000000037222 -955.583125067333 -0.000000100607 -955.583125076029 -0.000000008697 -955.583125076279 -0.000000000250 -955.583125076332 -0.000000000053 -955.583125076396 -0.000000000064 -955.583125076 18 9.508796997943e+02 -5.692420074709e+03 2.053175777510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129562. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.40D+02 8.80D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.16D+02 3.29D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.20D-01 5.34D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.44D-04 1.36D-03. 74 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.34D-08 1.08D-05. 7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.92D-12 9.43D-08. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.67D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.149 -1.156 197.042 -0.736 7.430 157.284 388.998 -9.833 378.868 30.152 27.324 272.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4321.600S Mon Nov 6 17:41:45 2017 -18.77269 -18.76964 -18.76899 -14.07757 -14.07631 -10.06429 -10.03444 -10.03372 -9.96037 -9.95066 -9.94927 -9.92627 -9.91801 -9.91777 -9.91193 -9.90971 -9.90817 -9.90641 -9.90593 -9.89957 -9.89545 -1.01130 -0.98224 -0.97997 -0.89564 -0.87305 -0.77757 -0.73300 -0.72030 -0.71752 -0.69268 -0.65749 -0.64299 -0.63474 -0.62425 -0.59101 -0.57501 -0.53666 -0.52180 -0.51530 -0.50233 -0.49313 -0.47329 -0.46096 -0.43697 -0.43561 -0.42869 -0.42277 -0.41251 -0.41100 -0.40425 -0.40007 -0.39254 -0.38766 -0.38087 -0.37837 -0.37160 -0.36496 -0.35820 -0.35105 -0.34193 -0.33529 -0.33432 -0.32465 -0.31983 -0.31646 -0.30961 -0.29899 -0.26662 -0.25652 -0.25510 -0.24730 -0.24246 -0.24133 -0.23483 -0.22830 -0.22165 -0.09548 -0.05998 -0.04261 -0.04098 -0.03341 -0.02802 -0.00579 0.07431 0.07948 0.08487 0.09670 0.09867 0.10273 0.10707 0.10891 0.11451 0.12068 0.12423 0.12656 0.12793 0.13094 0.13136 0.13854 0.14525 0.14772 0.15377 0.15813 0.16081 0.16501 0.16907 0.17384 0.17798 0.18515 0.19506 0.19736 0.20776 0.21333 0.21871 0.22976 0.23178 0.24118 0.24748 0.25770 0.26085 0.26564 0.26728 0.27486 0.27928 0.28886 0.29207 0.29368 0.29651 0.30425 0.31132 0.31459 0.31807 0.32653 0.33961 0.34173 0.34781 0.35109 0.35412 0.35747 0.36352 0.36865 0.37221 0.37935 0.39591 0.39765 0.40054 0.41440 0.42171 0.42925 0.43577 0.44321 0.45696 0.46932 0.47614 0.48904 0.49419 0.50402 0.51033 0.51456 0.51744 0.53623 0.53803 0.54352 0.54883 0.55205 0.56903 0.57101 0.57815 0.58744 0.59174 0.60114 0.63132 0.64104 0.66280 0.67320 0.70583 0.73234 0.74662 0.75032 0.76836 0.79616 0.80710 0.81769 0.82870 0.85324 0.85931 0.87318 0.88281 0.89079 0.89519 0.90812 0.91799 0.94375 0.95821 0.96697 0.97546 0.99466 1.00351 1.01795 1.05612 1.06299 1.07209 1.07572 1.07814 1.09595 1.11483 1.12120 1.14938 1.16481 1.16869 1.18076 1.18882 1.19369 1.20290 1.21845 1.26809 1.30549 1.30990 1.33128 1.35016 1.36358 1.42090 1.42347 1.52533 1.53930 1.71405 1.74607 1.77942 22.31698 22.37452 22.39491 22.39840 22.45425 22.46666 22.52285 22.57511 22.58023 22.63823 22.64612 22.67199 22.68152 22.68482 22.69673 22.70263 31.47550 31.51599 41.53597 41.55789 41.57885 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 O O O 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 -0.233643 -0.224737 -0.242125 -0.192088 -0.187032 0.065985 -0.529868 -0.538859 0.208034 0.167234 0.217215 -0.431239 -0.423975 -0.032471 -0.019349 -0.029812 -0.028679 -0.588942 -0.596553 -0.553919 -0.553400 0.237784 0.258489 0.257595 0.225319 0.245192 0.254354 0.240969 0.253438 0.235489 0.264702 0.249624 0.249214 0.215800 0.226898 0.220845 0.218881 0.218555 0.227899 0.218689 0.228488 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 O O O N N C C C C C C C C C C C C C C C C -0.233643 -0.224737 -0.242125 -0.192088 -0.187032 0.065985 -0.033595 -0.055945 0.208034 0.167234 0.217215 0.068307 0.070432 0.203018 0.245353 0.219812 0.220535 -0.146244 -0.156827 -0.107465 -0.106223 0.00000 6.21746461e-02 1.64602406e-01 -1.87434911e-01 2.24148600e+02 -1.15621592e+00 1.97042468e+02 -7.36108974e-01 7.43022043e+00 1.57283786e+02 -11.0385 -6.6419 -4.0128 -0.0009 0.0002 0.0003 13.7013 30.0496 31.7537 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0454 29.9767 31.7003 36.8495 48.8802 62.2736 70.7495 73.1030 85.6126 87.6926 95.7421 149.7733 155.8052 164.2941 181.3441 213.3743 259.2098 278.4843 284.0305 314.0553 345.0510 363.7550 370.0802 380.4673 387.1508 395.1125 415.7684 436.6917 440.8588 455.1836 483.2753 523.4004 622.7572 631.0931 649.1217 658.9224 692.4902 707.0489 717.7699 746.0758 758.5253 845.4747 857.1446 885.6058 903.8002 912.7125 931.5055 935.4734 946.6766 953.9859 955.0686 962.1854 964.0342 966.6212 969.4972 997.7996 1008.6295 1010.2053 1011.9206 1015.7314 1034.5245 1065.8241 1109.8842 1117.8992 1144.5264 1173.7121 1180.1271 1193.8244 1229.7766 1256.6233 1266.4383 1283.7580 1285.7993 1291.0224 1292.3242 1303.7334 1310.6448 1323.1690 1329.0758 1342.3715 1364.5770 1373.4152 1423.1150 1425.8926 1428.0420 1428.5024 1442.8549 1446.6281 1447.3102 1460.9107 1581.4745 1582.9889 1640.2781 1655.3679 1658.1708 1660.2951 1660.3053 2965.0841 3012.6488 3039.8150 3040.9912 3052.0344 3078.2184 3087.0520 3090.0936 3091.0291 3091.2720 3100.9919 3108.1134 3108.2585 3124.5457 3124.8177 3125.0579 3196.6929 3197.6729 3201.5667 3201.8451 5.2360 3.8130 4.4278 4.0316 4.6417 3.6259 3.1408 3.0510 2.8137 3.2804 2.9301 3.5774 3.9976 2.9866 2.7765 3.8366 2.7482 3.1297 3.2814 5.0849 3.7053 2.7420 3.9399 2.6319 2.7087 2.9345 3.1330 4.9480 2.5005 2.5499 2.3145 2.1204 4.3285 2.0288 1.8640 1.9717 5.6837 4.2590 7.4055 3.0098 4.3009 2.1623 2.1190 1.7545 1.9886 2.1013 1.8415 2.2350 1.9974 1.3973 1.3616 1.5766 1.3891 1.7152 2.7978 2.5800 1.1573 1.1889 1.1537 1.1791 2.4205 2.6290 2.3038 1.9472 3.6614 2.5352 3.0913 2.4275 1.3163 2.0083 1.3905 1.2514 1.2457 1.2734 1.3031 1.3992 1.3217 1.5952 1.5907 1.3048 2.3755 2.2876 1.1523 1.1576 1.1802 1.1949 1.1276 1.1239 1.1267 1.1055 10.7481 10.8621 9.5935 4.5889 4.6688 4.6461 4.6535 1.0635 1.0616 1.0600 1.0602 1.0972 1.0800 1.0609 1.0776 1.0602 1.0602 1.0952 1.0988 1.0983 1.0937 1.0999 1.0994 1.1141 1.1149 1.1149 1.1150 0.0004 0.0020 0.0026 0.0032 0.0065 0.0083 0.0093 0.0096 0.0122 0.0149 0.0158 0.0473 0.0572 0.0475 0.0538 0.1029 0.1088 0.1430 0.1560 0.2955 0.2599 0.2138 0.3179 0.2245 0.2392 0.2699 0.3191 0.5559 0.2863 0.3113 0.3185 0.3423 0.9891 0.4761 0.4628 0.5044 1.6059 1.2545 2.2479 0.9871 1.4580 0.9107 0.9172 0.8107 0.9571 1.0313 0.9414 1.1523 1.0547 0.7493 0.7317 0.8600 0.7606 0.9442 1.5494 1.5134 0.6937 0.7148 0.6961 0.7167 1.5263 1.7596 1.6721 1.4337 2.8258 2.0577 2.5365 2.0384 1.1729 1.8685 1.3140 1.2151 1.2135 1.2505 1.2823 1.4012 1.3377 1.6455 1.6556 1.3853 2.6062 2.5423 1.3749 1.3867 1.4180 1.4367 1.3831 1.3858 1.3906 1.3901 15.8382 16.0369 15.2077 7.4088 7.5634 7.5459 7.5579 5.5086 5.6767 5.7708 5.7765 6.0218 6.0294 5.9569 6.0622 5.9684 5.9693 6.2050 6.2539 6.2516 6.2911 6.3276 6.3259 6.7079 6.7169 6.7333 6.7345 0.8045 0.1407 0.1666 0.5322 0.1225 0.2519 0.1269 0.1045 0.4290 0.1905 2.1679 2.7000 6.5632 0.2943 1.3448 3.8611 0.3029 0.0322 2.7165 20.4924 6.9817 2.4807 22.5273 4.1066 1.3413 2.7940 0.9845 6.0107 3.4961 13.1079 4.5254 6.1988 3.2828 14.9246 44.7145 17.7939 2.1482 2.3820 16.7864 16.8359 0.3471 5.4941 3.5136 11.1895 8.6480 6.9292 18.9374 1.1027 20.6007 75.9899 58.3260 35.8383 71.5105 55.0349 14.3629 20.6857 24.1110 26.1945 17.8009 22.7170 6.7222 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