Gaussian 09 GINC-KIMIK2028 CBGUSER 000299336 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:15,20,17,19,9,18,10,14,13,8,11,16,6,12,5,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,9.3,11.3,12.3,14.3/rA:40OONNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s3s8;s5;s11;s9s12;s2s8;s3;s4s12;s11;s4s13;s16;s17s19;s5;s6;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s1;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5658.inp" -scrdir="/scratch/" chk=000299336.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 000299336 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 7 36 14 40 6 10 15 16 18 37 6 7 11 21 9 22 8 23 10 14 24 13 25 26 27 28 12 17 13 16 18 29 30 31 32 33 19 20 34 35 20 38 39 1.4418 0.9811 1.4346 0.976 1.4965 1.4985 1.4917 1.4019 1.4253 0.9993 1.5668 1.5483 1.5072 1.1225 1.561 1.1235 1.5438 1.1144 1.5422 1.538 1.1198 1.482 1.1152 1.1048 1.1098 1.1133 1.4059 1.3846 1.4402 1.4233 1.3818 1.1025 1.1109 1.1029 1.1019 1.0998 1.4132 1.4246 1.0862 1.0733 1.3857 1.0834 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 7 14 6 6 10 16 16 18 6 6 6 7 7 11 3 3 3 5 5 9 1 1 1 5 5 8 7 7 7 10 10 14 6 6 6 13 13 25 3 3 3 8 8 27 5 5 12 11 11 13 9 9 12 2 2 2 8 8 29 3 3 3 31 31 32 4 4 12 11 11 20 4 4 13 16 16 20 17 17 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 36 40 10 15 15 18 37 37 7 11 21 11 21 21 5 9 22 9 22 22 5 8 23 8 23 23 10 14 24 14 24 24 13 25 26 25 26 26 8 27 28 27 28 28 12 17 17 13 16 16 12 18 18 8 29 30 29 30 30 31 32 33 32 33 33 12 19 19 20 34 34 13 35 35 20 38 38 19 39 39 110.628 110.7149 112.7534 112.2874 110.8626 108.8713 126.2527 124.8748 112.0511 111.279 106.3639 110.7606 107.1698 108.9907 107.1822 114.3697 106.5431 114.0497 106.8358 107.3624 112.8043 105.2462 106.5521 110.2645 110.7055 111.1068 109.7947 110.6556 107.7104 111.1193 108.6861 108.7836 109.8624 109.2568 110.0299 109.4546 111.6169 106.5433 108.2237 108.4736 113.0651 110.047 109.4455 107.5677 115.8833 126.9417 117.1696 128.4033 122.739 108.8516 118.0769 135.1124 106.8077 110.4346 109.0633 102.8313 112.5988 112.0021 109.4436 108.4716 109.4931 115.0235 106.8896 108.2963 108.3634 106.4487 133.9479 119.6034 120.2882 121.0226 118.6892 109.0198 120.8451 130.135 116.9878 121.2237 121.7884 123.2101 117.6125 119.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 36 36 36 40 40 40 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 37 37 16 16 37 37 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 3 3 3 5 5 5 22 22 22 1 1 1 5 5 5 23 23 23 7 7 7 14 14 14 24 24 24 7 7 7 10 10 10 24 24 24 6 6 25 25 26 26 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 4 4 12 12 11 11 34 34 16 16 38 38 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 14 14 14 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 8 23 8 29 30 5 9 22 5 9 22 8 27 28 8 27 28 31 32 33 31 32 33 12 19 12 19 13 35 13 35 3 9 22 3 9 22 3 9 22 1 8 23 1 8 23 1 8 23 12 17 12 17 12 17 13 25 26 13 25 26 13 25 26 10 14 24 10 14 24 10 14 24 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 2 29 30 12 18 12 18 12 18 13 16 13 16 20 34 20 34 9 18 9 18 4 19 4 19 4 35 4 35 20 38 20 38 19 39 19 39 17 39 17 39 -42.4516 -162.7183 79.2223 -64.5729 59.6649 175.7638 61.2603 -66.2104 175.3456 -172.6348 59.8944 -58.5496 -64.7222 175.9047 56.6865 168.4111 49.038 -70.1802 167.7522 51.4453 -70.8349 -65.1246 178.5685 56.2883 -0.2987 179.6852 -179.905 0.0789 0.2081 -179.855 179.821 -0.242 -55.1813 72.4765 -169.0693 -179.8045 -52.1467 66.3075 61.6194 -170.7227 -52.2686 -63.241 54.1023 177.4642 61.6692 179.0124 -57.6256 -179.5559 -62.2127 61.1493 26.0236 -154.856 -99.3226 79.7978 143.0103 -37.8693 175.2201 55.1328 -61.5077 51.3518 -68.7354 174.624 -66.8015 173.1112 56.4706 66.3019 -56.7178 -175.5092 -55.6265 -178.6463 62.5623 -178.7546 58.2256 -60.5658 59.7121 178.0881 -63.906 -177.5418 -59.1659 58.8401 -57.8706 60.5054 178.5114 -87.0217 150.7958 26.9422 150.7301 28.5477 -95.306 31.117 -91.0655 145.0809 -25.7331 155.0014 94.2339 -85.0316 -148.0688 32.6657 -1.3265 179.6774 179.4637 0.4676 -179.292 0.7965 -0.1815 179.907 1.2758 -179.2657 -179.6165 -0.158 179.4508 -0.5359 0.2822 -179.7045 179.2944 -0.6348 -0.0286 -179.9578 -179.6876 0.2032 0.2946 -179.8146 -0.0332 179.9914 179.8804 -0.095 -0.0239 179.9511 -179.914 0.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11779 LenP2D= 38602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.79D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00433 0.00486 0.00532 0.00591 0.00806 0.00890 0.01231 0.01254 0.01453 0.01498 0.01518 0.01644 0.01788 0.01913 0.01952 0.01995 0.02041 0.02098 0.02152 0.02347 0.02971 0.03448 0.03885 0.03954 0.04288 0.04470 0.04617 0.04869 0.04910 0.05107 0.05243 0.05529 0.05700 0.05791 0.05946 0.06122 0.06721 0.06756 0.06780 0.07302 0.08051 0.08804 0.08994 0.09052 0.10522 0.11479 0.11742 0.13967 0.14713 0.15506 0.15979 0.15999 0.15999 0.16000 0.16000 0.16001 0.16006 0.16041 0.16100 0.16973 0.17119 0.17979 0.18841 0.20609 0.22136 0.22459 0.22817 0.23566 0.23923 0.24757 0.24918 0.25761 0.26983 0.27361 0.27669 0.28630 0.30373 0.30839 0.31250 0.31372 0.31676 0.31843 0.32166 0.32202 0.32248 0.32524 0.32632 0.32842 0.33162 0.33362 0.33398 0.33448 0.33505 0.33636 0.33895 0.34703 0.35247 0.35590 0.36791 0.37266 0.39042 0.40083 0.40637 0.40942 0.41897 0.43272 0.43451 0.46357 0.46947 0.47483 0.47834 0.51013 0.52097 RFO step: Lambda=-4.59943288D-07. 1 2 3 0.00127894 0.00000172 0.00000000 0.00000129 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.79000 1.87328 2.78840 1.87274 2.80737 2.79915 2.78352 2.64770 2.67802 1.92239 2.96942 2.94822 2.87908 2.09591 2.98601 2.09752 2.91222 2.09906 2.91728 2.91205 2.10004 2.84988 2.08983 2.09067 2.09304 2.11040 2.67033 2.66478 2.72123 2.69993 2.63265 2.10166 2.07963 2.08995 2.08924 2.11216 2.67297 2.70235 2.07249 2.05741 2.67360 2.07012 2.07132 1.88744 1.89188 2.00051 1.99707 1.97883 1.91018 2.19399 2.17899 1.95621 1.95152 1.85141 1.94200 1.84252 1.91436 1.89547 1.99003 1.85952 2.00293 1.84924 1.85534 1.95301 1.86461 1.90127 1.93468 1.90118 1.90834 1.92757 1.94808 1.86388 1.95773 1.86266 1.89922 1.91599 1.89698 1.90426 1.92405 1.94094 1.88074 1.92485 1.87756 1.97296 1.90708 1.91027 1.86919 2.03644 2.20682 2.03980 2.23109 2.14203 1.90965 2.07593 2.35584 1.85139 1.95450 1.92910 1.82208 1.92229 1.92476 1.90859 1.91026 1.91136 1.99735 1.88299 1.87644 1.88196 1.84783 2.33390 2.10142 2.10473 2.09937 2.07905 1.90572 2.10177 2.27569 2.03946 2.13818 2.10554 2.13879 2.07270 2.07168 -0.97004 -3.09048 1.13309 -1.09979 1.05057 3.10102 1.00562 -1.25163 2.99067 -2.94873 1.07720 -0.96369 -1.05525 -3.13369 1.08957 2.89064 0.81220 -1.24773 2.91025 0.84935 -1.26578 -1.03401 -3.09492 1.07314 -0.00395 3.12854 -3.13769 -0.00520 0.00508 -3.14044 3.13891 -0.00662 -0.92114 1.32892 -2.91294 -3.11562 -0.86556 1.17577 1.08129 -2.95183 -0.91050 -1.16020 0.91934 3.01981 1.03947 3.11902 -1.06371 3.11512 -1.08852 1.01194 0.43899 -2.72075 -1.76327 1.36017 2.48779 -0.67195 3.05309 0.94742 -1.09905 0.85106 -1.25461 2.98211 -1.18678 2.99072 0.94426 1.19569 -0.99491 -3.06863 -0.93631 -3.12691 1.08256 -3.03251 1.06008 -1.01364 0.98561 3.04599 -1.19545 -3.11245 -1.05207 0.98967 -1.03402 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-0.00003 0.00011 -0.00002 0.00012 2.78993 1.87332 2.78828 1.87289 2.80761 2.79933 2.78380 2.64755 2.67798 1.92245 2.96948 2.94819 2.87907 2.09581 2.98564 2.09748 2.91223 2.09922 2.91700 2.91216 2.10008 2.84989 2.08990 2.09067 2.09302 2.11037 2.67023 2.66476 2.72120 2.69978 2.63270 2.10171 2.07969 2.08990 2.08923 2.11212 2.67300 2.70249 2.07253 2.05747 2.67351 2.07018 2.07131 1.88726 1.89198 2.00033 1.99677 1.97833 1.91019 2.19409 2.17887 1.95634 1.95147 1.85134 1.94184 1.84264 1.91439 1.89522 1.98988 1.85933 2.00282 1.84956 1.85578 1.95290 1.86486 1.90170 1.93482 1.90079 1.90803 1.92767 1.94809 1.86343 1.95780 1.86277 1.89936 1.91562 1.89722 1.90445 1.92394 1.94087 1.88087 1.92474 1.87737 1.97266 1.90687 1.91074 1.86954 2.03639 2.20689 2.03978 2.23106 2.14205 1.90967 2.07591 2.35590 1.85134 1.95439 1.92864 1.82314 1.92201 1.92502 1.90816 1.91012 1.91117 1.99712 1.88318 1.87660 1.88220 1.84787 2.33379 2.10149 2.10473 2.09949 2.07893 1.90569 2.10165 2.27584 2.03941 2.13805 2.10571 2.13875 2.07258 2.07182 -0.97189 -3.09261 1.13096 -1.10028 1.04931 3.09963 1.00612 -1.25063 2.99133 -2.94949 1.07694 -0.96428 -1.05587 -3.13387 1.08926 2.89117 0.81317 -1.24688 2.91069 0.84975 -1.26539 -1.03466 -3.09560 1.07244 -0.00445 3.12833 -3.13743 -0.00465 0.00599 -3.14002 3.13906 -0.00695 -0.92114 1.32840 -2.91276 -3.11547 -0.86593 1.17609 1.08147 -2.95217 -0.91015 -1.16098 0.91891 3.01883 1.03860 3.11849 -1.06477 3.11428 -1.08902 1.01090 0.43855 -2.72127 -1.76373 1.35964 2.48725 -0.67256 3.05363 0.94815 -1.09871 0.85220 -1.25328 2.98305 -1.18628 2.99143 0.94457 1.19622 -0.99455 -3.06816 -0.93589 -3.12666 1.08291 -3.03150 1.06091 -1.01270 0.98568 3.04563 -1.19525 -3.11224 -1.05228 0.99002 -1.03353 1.02642 3.06872 -1.17581 2.95405 0.84648 2.93336 0.78004 -1.32753 0.87628 -1.27704 2.89857 -0.43617 2.71511 1.65306 -1.47885 -2.54516 0.60612 -0.03561 3.14007 3.12242 0.01491 -3.12442 0.02693 -0.00108 -3.13292 0.03967 -3.10905 -3.13233 0.00213 3.11447 -0.01973 0.00143 -3.13278 3.12789 -0.00870 -0.00488 -3.14147 -3.12214 0.01359 0.00962 -3.13783 -0.00837 3.14066 3.12358 -0.01057 0.00391 3.13807 -3.13194 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000026 0.009621 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.987378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 7 36 14 40 6 10 15 16 18 37 6 7 11 21 9 22 8 23 10 14 24 13 25 26 27 28 12 17 13 16 18 29 30 31 32 33 19 20 34 35 20 38 39 1.4764 0.9913 1.4756 0.991 1.4856 1.4812 1.473 1.4011 1.4171 1.0173 1.5713 1.5601 1.5235 1.1091 1.5801 1.11 1.5411 1.1108 1.5438 1.541 1.1113 1.5081 1.1059 1.1063 1.1076 1.1168 1.4131 1.4101 1.44 1.4287 1.3931 1.1122 1.1005 1.106 1.1056 1.1177 1.4145 1.43 1.0967 1.0887 1.4148 1.0955 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A79 A80 7 14 6 6 10 16 16 18 6 6 6 7 7 11 3 3 3 5 5 9 1 1 1 5 5 8 7 7 7 10 10 14 6 6 6 13 13 25 3 3 3 8 8 27 5 5 12 11 11 13 9 9 12 2 2 2 8 8 29 3 3 3 31 31 32 4 4 12 11 11 20 4 4 13 16 16 20 17 17 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 36 40 10 15 15 18 37 37 7 11 21 11 21 21 5 9 22 9 22 22 5 8 23 8 23 23 10 14 24 14 24 24 13 25 26 25 26 26 8 27 28 27 28 28 12 17 17 13 16 16 12 18 18 8 29 30 29 30 30 31 32 33 32 33 33 12 19 19 20 34 34 13 35 35 20 38 38 19 39 39 108.1424 108.3966 114.6206 114.4237 113.3786 109.4454 125.7062 124.8467 112.0825 111.814 106.078 111.2682 105.5687 109.6845 108.6025 114.0204 106.5424 114.7596 105.9534 106.3031 111.899 106.8343 108.935 110.8489 108.9297 109.3398 110.4415 111.6166 106.7924 112.1699 106.7225 108.8173 109.7784 108.6889 109.1062 110.2398 111.2074 107.7585 110.286 107.5763 113.0424 109.2677 109.4506 107.0968 116.6793 126.4413 116.8718 127.8323 122.7292 109.4147 118.9422 134.9795 106.0767 111.9845 110.5292 104.3974 110.1391 110.2805 109.354 109.4497 109.513 114.4398 107.8874 107.512 107.8286 105.8727 133.7227 120.4027 120.5919 120.2851 119.1207 109.1897 120.4226 130.3872 116.8523 122.5086 120.6383 122.5434 118.7568 118.6984 -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 = 0.0001|-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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 36 36 36 40 40 40 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 37 37 16 16 37 37 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 3 3 3 5 5 5 22 22 22 1 1 1 5 5 5 23 23 23 7 7 7 14 14 14 24 24 24 7 7 7 10 10 10 24 24 24 6 6 25 25 26 26 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 4 4 12 12 11 11 34 34 16 16 38 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 7 7 7 14 14 14 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 8 23 8 29 30 5 9 22 5 9 22 8 27 28 8 27 28 31 32 33 31 32 33 12 19 12 19 13 35 13 35 3 9 22 3 9 22 3 9 22 1 8 23 1 8 23 1 8 23 12 17 12 17 12 17 13 25 26 13 25 26 13 25 26 10 14 24 10 14 24 10 14 24 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 2 29 30 12 18 12 18 12 18 13 16 13 16 20 34 20 34 9 18 9 18 4 19 4 19 4 35 4 35 20 38 20 38 19 39 19 39 17 39 17 -55.579 -177.0712 64.9211 -63.0132 60.1929 177.6755 57.6179 -71.713 171.3525 -168.95 61.7192 -55.2153 -60.4615 -179.5472 62.4278 165.6213 46.5356 -71.4894 166.7453 48.664 -72.5238 -59.2443 -177.3256 61.4866 -0.2264 179.2522 -179.7766 -0.2981 0.2913 -179.9341 179.8464 -0.3791 -52.7775 76.1413 -166.899 -178.5117 -49.5929 67.3668 61.9536 -169.1276 -52.1678 -66.4747 52.6745 173.0221 59.5573 178.7065 -60.9459 178.483 -62.3678 57.9799 25.1521 -155.8878 -101.0281 77.9319 142.5398 -38.5001 174.9293 54.2829 -62.9707 48.7623 -71.8841 170.8623 -67.9978 171.3558 54.1022 68.5081 -57.004 -175.8193 -53.6464 -179.1585 62.0262 -173.7498 60.7381 -58.0772 56.4713 174.5224 -68.4945 -178.33 -60.279 56.7041 -59.2451 58.806 175.7891 -67.1946 169.3793 48.5936 168.2549 44.8288 -75.9568 50.4083 -73.0179 166.1965 -24.9179 155.6178 94.7859 -84.6785 -145.7576 34.778 -2.0564 179.9099 178.8814 0.8477 -179.0154 1.5418 -0.0571 -179.4999 2.2357 -178.1586 -179.518 0.0876 178.4389 -1.1241 0.0855 -179.4776 179.2849 -0.4599 -0.2273 -179.972 -178.871 0.7942 0.5474 -179.7874 -0.482 179.9521 178.9672 -0.5986 0.226 179.7921 -179.4458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 252.18339999999984 AuxInfo=1/0/N:15,20,17,19,9,18,10,14,13,8,11,16,6,12,5,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,9.3,11.3,12.3,14.3/rA:40OONNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s3s8;s5;s11;s9s12;s2s8;s3;s4s12;s11;s4s13;s16;s17s19;s5;s6;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s1;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.779398 0.000000 3.530812 4.849108 0.000000 5.005882 8.611071 6.072252 0.000000 2.491271 4.563365 2.465712 4.704392 0.000000 3.066276 5.372223 1.496536 4.633449 1.566778 0.000000 1.441840 3.219671 2.910199 5.478053 1.548254 2.583276 0.000000 2.373358 2.442177 2.463521 6.747465 2.536935 2.979106 1.543780 0.000000 3.006179 6.118882 2.569848 3.757177 2.623903 1.560985 3.257469 3.815397 0.000000 2.897760 3.739294 1.498459 6.629359 2.933790 2.493921 2.524671 1.542150 3.121789 0.000000 2.991940 5.611457 3.816438 3.611814 1.507231 2.537825 2.514592 3.874920 3.018191 4.322088 0.000000 3.309006 6.579931 4.223813 2.262992 2.469453 2.765168 3.378830 4.683495 2.505924 4.780381 1.405859 0.000000 3.392589 6.882552 3.844618 2.285741 2.967350 2.490965 3.757808 4.758319 1.481978 4.411775 2.562469 1.440233 0.000000 2.808466 1.434633 3.839661 7.723353 3.903529 4.403103 2.534499 1.537974 4.949660 2.540227 5.048538 5.795752 5.847585 0.000000 4.743779 6.084110 1.491710 6.642516 3.823603 2.481553 4.349478 3.794598 3.046722 2.462247 5.010283 5.135771 4.422893 4.988239 0.000000 4.420445 7.757896 5.631218 1.401871 3.814227 4.155252 4.634451 6.029116 3.714079 6.182676 2.483283 1.423342 2.329146 7.044225 6.461482 0.000000 3.915028 6.037313 5.013715 4.175461 2.587965 3.839003 3.330891 4.734471 4.395081 5.464734 1.384649 2.381481 3.764725 5.772598 6.266282 2.808119 0.000000 4.483842 8.135448 5.142240 1.425301 4.306773 3.827486 5.043312 6.086850 2.647153 5.691851 3.638535 2.265974 1.381820 7.079364 5.521522 2.299838 4.606220 0.000000 5.119044 8.081789 6.529488 2.590790 4.384029 5.089033 5.146371 6.634054 4.940075 7.053900 2.882152 2.451599 3.661765 7.596613 7.506301 1.413200 2.472288 3.699313 0.000000 4.871624 7.288947 6.234375 3.758461 3.870660 4.920788 4.579695 6.054197 5.166304 6.714252 2.436484 2.745176 4.168592 7.011383 7.383938 2.386369 1.424597 4.607650 1.385731 0.000000 3.422571 4.581921 2.673303 5.559668 1.122544 2.169313 2.164097 2.761960 3.545263 3.302895 2.152442 3.324535 3.933176 4.183639 4.018080 4.564188 2.795029 5.247273 4.920692 4.174528 0.000000 4.113447 6.282566 2.111738 4.657615 2.176415 1.123526 3.516236 3.927520 2.178464 3.431764 2.804416 2.961119 2.770208 5.416064 2.681160 4.195822 3.960326 3.944954 5.075143 4.938504 2.403358 0.000000 2.058238 2.980446 3.916310 5.916824 2.204335 3.552952 1.114415 2.205504 4.257352 3.505786 2.762762 3.832329 4.514770 2.786471 5.389500 4.897836 3.102973 5.719824 5.114206 4.328084 2.515451 4.354913 0.000000 3.340021 2.499639 2.675778 7.359978 2.771161 3.332867 2.165422 1.119822 4.495275 2.176876 4.161504 5.177518 5.406693 2.174507 3.993628 6.520064 4.843130 6.776989 6.990416 6.243749 2.521480 4.052622 2.520603 0.000000 2.362529 5.568587 2.794541 4.247475 2.941765 2.197441 3.006513 3.443826 1.115247 2.767021 3.462666 3.053729 2.130957 4.297073 3.360715 4.222480 4.798644 3.146714 5.410923 5.601810 3.949417 3.102600 4.022727 4.335210 0.000000 4.000372 6.921072 2.850151 4.218768 3.567497 2.199670 4.249831 4.561528 1.104775 3.552167 4.008405 3.387269 2.150141 5.681660 2.743969 4.443413 5.371238 2.923158 5.743638 6.082430 4.348682 2.484294 5.292387 5.191793 1.779314 0.000000 3.892417 3.875661 2.128592 7.692857 3.941429 3.436594 3.493392 2.187057 4.081268 1.109792 5.380640 5.870310 5.446150 2.783181 2.607316 7.277759 6.480893 6.695921 8.147576 7.768922 4.122018 4.232208 4.361152 2.515504 3.719123 4.318179 0.000000 2.573855 4.158631 2.189080 6.269246 3.337154 2.778210 2.793332 2.181948 2.802653 1.113331 4.499506 4.677678 4.089826 2.772643 2.846847 6.004434 5.722720 5.237595 6.996450 6.838542 3.992000 3.812105 3.816274 3.100637 2.110542 3.194356 1.793603 0.000000 3.591186 2.075338 4.062309 8.425942 4.695079 4.896348 3.459905 2.210024 5.360928 2.621046 5.935305 6.577977 6.432507 1.102549 4.946352 7.866398 6.765822 7.639209 8.527892 8.012452 4.962765 5.900445 3.858229 2.755539 4.643756 5.924276 2.450949 2.773836 0.000000 2.342548 2.000058 4.398811 7.343217 4.102183 4.677302 2.595866 2.209012 4.928949 3.115076 4.992590 5.592561 5.649268 1.110929 5.551120 6.720204 5.684427 6.763459 7.266895 6.781950 4.603809 5.755007 2.747978 3.055128 4.132894 5.733254 3.554817 2.981321 1.806995 0.000000 5.412617 6.090729 2.117563 7.730647 4.563835 3.412441 4.915339 4.043544 4.098309 2.731706 5.876755 6.143172 5.496740 5.086402 1.102891 7.498055 7.067169 6.616058 8.488921 8.265087 4.584216 3.609683 5.893488 4.073210 4.279092 3.814670 2.412550 3.278317 4.862952 5.803054 0.000000 5.408021 6.922030 2.129870 6.517696 4.069084 2.663396 4.924688 4.583971 3.284650 3.416758 5.076386 5.133412 4.453449 5.905701 1.101891 6.365963 6.278361 5.455367 7.389517 7.313290 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4.110229 2.365394 5.875730 4.606097 3.907634 2.873108 3.617310 3.866213 5.991114 6.315073 1.787887 0.000000 4.909734 6.673986 2.186604 6.582131 4.369894 2.922200 4.779350 4.290757 2.927209 2.815951 5.441297 5.341751 4.377014 5.327432 1.117709 6.612559 6.800462 5.334048 7.789111 7.834827 4.767447 3.231683 5.857818 4.686411 3.048107 2.389861 2.978654 2.779505 5.293781 5.495314 1.793411 1.796734 0.000000 4.263608 5.458052 5.277889 5.284741 2.881847 4.324229 3.419325 4.676036 5.156548 5.626401 2.179706 3.412204 4.720331 5.648640 6.598013 3.919565 1.096716 5.665802 3.471309 2.184997 2.728005 4.447699 2.902208 4.563111 5.522414 6.116420 6.522186 6.098248 6.631722 5.892067 7.265502 6.627131 7.215479 0.000000 5.307490 8.827101 5.708501 2.180875 5.242261 4.554107 5.969513 6.877304 3.173490 6.309662 4.690638 3.336767 2.256490 7.859241 5.905375 3.322101 5.712572 1.088737 4.684499 5.696548 6.171127 4.644316 6.741764 7.580449 3.570632 3.115095 7.250006 5.816538 8.503032 7.452194 6.990755 5.818097 5.448771 6.746029 0.000000 0.991298 4.318041 4.186191 4.321356 2.653991 3.387874 2.018386 3.289009 3.188848 3.839169 2.589982 2.757810 3.095328 3.798171 5.414844 3.666447 3.379355 4.044178 4.288309 4.130397 3.636348 4.287281 2.399060 4.124001 2.748944 4.262103 4.889520 3.553463 4.783541 3.329227 6.182097 5.930127 5.470763 3.897394 4.852780 0.000000 5.984206 9.409000 7.099229 1.017284 5.734484 5.680950 6.527671 7.814142 4.735569 7.706161 4.558841 3.245366 3.264749 8.787855 7.652306 2.159089 4.973907 2.165785 2.978928 4.331599 6.554224 5.655311 6.943925 8.401424 5.196799 5.091813 8.766042 7.383427 9.647836 8.391915 8.749149 7.477582 7.467980 6.066702 2.551838 5.192374 0.000000 6.121402 8.865114 7.655528 2.972954 5.523277 6.206997 6.267289 7.767000 5.943035 8.196503 4.004027 3.475796 4.547405 8.701129 8.603301 2.205957 3.483431 4.291940 1.095458 2.186636 6.039861 6.152492 6.206184 8.110790 6.414448 6.663545 9.282375 8.166564 9.721917 8.466473 9.603499 8.435096 8.772318 4.365721 5.153765 5.219424 2.990283 0.000000 5.734046 7.560745 7.224676 4.721172 4.794775 5.972077 5.403751 6.855144 6.306825 7.660809 3.447504 3.872684 5.296567 7.739892 8.415506 3.405910 2.180496 5.678272 2.166207 1.096095 4.944601 5.960214 4.969713 6.934471 6.736021 7.207611 8.664070 7.906050 8.790539 7.734555 9.247992 8.316067 8.858184 2.491088 6.724131 4.996761 5.138820 2.499486 0.000000 4.270592 0.991012 5.029766 8.969105 4.671214 5.553784 3.454057 2.701991 6.522571 4.049683 5.740548 6.846088 7.258830 2.020483 6.262551 8.023947 6.046182 8.564880 8.259364 7.338019 4.489163 6.343834 3.078079 2.457774 6.119537 7.338615 4.131643 4.611719 2.395929 2.876662 6.200090 7.013406 6.836485 5.522111 9.354551 4.990582 9.926009 9.262061 7.780932 0.000000 0.5602219 0.2582697 0.2061048 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= 233 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11747 LenP2D= 38443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.146125649277 -880.215467187378 -0.069341538100 -880.428548201690 -0.213081014313 -880.450960057268 -0.022411855578 -880.473834730343 -0.022874673075 -880.476221670310 -0.002386939967 -880.476271879894 -0.000050209584 -880.476285924290 -0.000014044396 -880.476320684861 -0.000034760571 -880.476320472679 0.000000212182 -880.476321218686 -0.000000746008 -880.476321334029 -0.000000115343 -880.476321358365 -0.000000024337 -880.476321358803 -0.000000000438 -880.476321358890 -0.000000000087 -880.476321358924 -0.000000000034 -880.476321358925 -0.000000000001 -880.476321359 17 8.766764544136e+02 -5.321848642324e+03 1.930048146349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69405577e-01 1.17980050e+00 1.48441417e-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 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 -0.000299498 0.006585565 -0.020222264 0.002645208 -0.029368063 -0.002106443 0.001844745 0.013717110 -0.008581765 0.020625352 0.000202221 0.006125443 0.001384658 -0.002098670 0.013104412 0.006183069 -0.001312006 0.009226145 0.009626063 -0.005912673 0.010501163 0.003379108 0.001432463 -0.002135986 0.012416302 0.008962432 -0.009483579 -0.004722526 -0.003296142 0.010769906 0.004409957 0.011909074 -0.003247658 -0.008340893 0.005279432 -0.006133458 -0.004126878 -0.007040506 0.003697647 -0.006567593 -0.000365651 -0.008362269 0.002369357 -0.009693827 0.011112830 -0.000962679 0.001199291 -0.001648234 -0.006870342 -0.010524771 0.003586626 -0.008921425 -0.009613787 0.003070118 -0.008820556 0.015463963 -0.011164333 0.007926685 -0.016047342 0.010725757 -0.000074962 0.001987848 -0.008797458 0.003912596 -0.003479259 -0.006753874 0.002438563 0.002310985 0.007387739 -0.001610491 0.004069929 -0.005820007 -0.001189124 0.002166268 0.005402436 -0.000359631 0.000945754 0.001422400 -0.002360306 -0.000695584 0.001381577 0.000816546 0.000778058 -0.000171590 0.001533832 0.008393344 -0.001984119 0.001816313 0.008506410 0.004302661 0.002187045 0.000644766 -0.000797206 -0.002494266 0.000470959 0.001135890 -0.001181434 0.003729986 -0.008297899 0.004052015 -0.003927308 0.003948493 -0.002446936 0.009207823 -0.005651119 -0.008751180 -0.002509865 -0.000507820 -0.015626268 0.001761730 -0.005464119 -0.007975676 -0.003287724 -0.000421283 -0.002417107 -0.002900132 0.000925020 0.006552357 0.002347898 0.009926224 0.029368063 0.007303831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.487188358238 -880.487318424955 -0.000130066717 -880.487311576576 0.000006848379 -880.487321613628 -0.000010037052 -880.487280397543 0.000041216085 -880.487280095855 0.000000301688 -880.487280917673 -0.000000821819 -880.487281089972 -0.000000172298 -880.487281112042 -0.000000022070 -880.487281112910 -0.000000000869 -880.487281113007 -0.000000000097 -880.487281113026 -0.000000000019 -880.487281113 12 8.761219590376e+02 -5.297569630675e+03 1.918317445910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 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 -18.749010 -18.746844 -14.041278 -13.982734 -9.941273 -9.935561 -9.928944 -9.928741 -9.925862 -9.912784 -9.907805 -9.905401 -9.904640 -9.904112 -9.900129 -9.898053 -9.895795 -9.893848 -9.891840 -9.889316 -0.918212 -0.911878 -0.892502 -0.836140 -0.770892 -0.731738 -0.719849 -0.694330 -0.667516 -0.656972 -0.624325 -0.619598 -0.591033 -0.575558 -0.544722 -0.538170 -0.528425 -0.501997 -0.479498 -0.470945 -0.444311 -0.437490 -0.433724 -0.425237 -0.419956 -0.410057 -0.395721 -0.389854 -0.384275 -0.378498 -0.368383 -0.366383 -0.362009 -0.358415 -0.343075 -0.338506 -0.332007 -0.323000 -0.320884 -0.312122 -0.297647 -0.295660 -0.287214 -0.282442 -0.279378 -0.261844 -0.258442 -0.238763 -0.209414 -0.205564 -0.198384 -0.176244 -0.153255 -0.041878 -0.012050 0.026987 0.043751 0.050492 0.059426 0.083363 0.094481 0.097809 0.101715 0.104864 0.112329 0.116337 0.118364 0.127213 0.132178 0.136722 0.141884 0.146937 0.151588 0.155217 0.159076 0.162274 0.166192 0.170630 0.186454 0.192172 0.194370 0.197044 0.204235 0.207936 0.212611 0.217406 0.220842 0.230002 0.238823 0.239835 0.240906 0.256729 0.262209 0.269162 0.271076 0.280257 0.288198 0.292437 0.298848 0.302847 0.316256 0.318820 0.332932 0.337527 0.346545 0.352869 0.355052 0.359526 0.368509 0.372853 0.378520 0.382252 0.387915 0.398236 0.401828 0.404966 0.407975 0.415237 0.422552 0.428588 0.433036 0.436247 0.442945 0.457393 0.469755 0.473775 0.485834 0.494699 0.506260 0.513287 0.526960 0.537840 0.548593 0.557693 0.561860 0.579952 0.590754 0.599729 0.611304 0.613409 0.629609 0.640243 0.659252 0.679864 0.690416 0.695567 0.715044 0.722705 0.753906 0.768824 0.783021 0.810174 0.823082 0.835315 0.851855 0.856159 0.864084 0.887732 0.894819 0.905980 0.912786 0.930421 0.946043 0.952276 0.973461 0.982992 0.994300 1.001898 1.018769 1.029545 1.054686 1.066992 1.077345 1.089892 1.096521 1.110384 1.115082 1.120216 1.138861 1.151542 1.160027 1.171664 1.187249 1.200795 1.226732 1.235562 1.254055 1.266070 1.280677 1.296672 1.322811 1.332269 1.436797 1.464037 1.481234 1.492650 1.571468 1.597704 1.687182 1.799786 22.332925 22.500757 22.533149 22.570479 22.581504 22.601221 22.617193 22.638939 22.646368 22.681562 22.702194 22.707728 22.716639 22.745063 22.778528 22.828053 31.496292 31.580879 41.495822 41.554679 29.119053 29.117964 22.045811 22.048692 15.959331 15.953659 15.959108 15.955941 15.959592 15.957612 15.957526 15.953221 15.955678 15.956014 15.956711 15.955981 15.953048 15.954987 15.949298 15.956071 2.462471 2.565020 1.810582 1.717929 1.558736 1.518388 1.570783 1.587557 1.585958 1.651398 1.581436 1.531930 1.558402 1.515602 1.475679 1.474526 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1.943863 2.071312 2.154375 1.991302 2.028565 2.008994 2.423245 2.041130 1.834900 2.184472 1.962313 2.501662 2.105135 2.385252 2.906841 2.132153 2.473505 2.585103 2.712331 2.250926 2.391203 2.374981 2.323811 2.534388 2.573088 2.705612 2.992415 2.849296 2.424908 2.959267 2.881425 2.460947 2.752118 2.909027 2.825235 2.795036 2.849596 2.866015 2.861869 2.778812 2.994815 2.867455 2.868054 2.758835 2.831857 2.714946 2.917634 2.678397 2.885878 2.779462 2.771488 2.764143 2.779252 2.710577 2.680285 2.776445 2.866337 2.698219 3.125084 2.869638 2.867938 2.958770 2.900947 3.000972 2.973159 3.057026 3.307402 3.454122 3.105259 3.727290 3.873038 4.602243 4.884511 57.410112 57.408607 57.406544 57.395863 57.408190 57.408275 57.400687 57.406892 57.403780 57.396646 57.393431 57.396836 57.397062 57.393074 57.393265 57.390608 80.072112 80.070874 105.851037 105.846731 8.761219590376D+02 PT2967.600S 2018-04-20T03:05:04.000+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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85948 0.94040 0.92939 1.07228 1.32173 1.04882 0.31024 0.50814 0.34671 1.13238 0.85947 0.94867 0.90843 1.30150 1.03325 1.09469 0.49485 0.34134 0.31322 1.15933 0.83093 0.82163 0.76087 0.92028 0.95391 1.15357 0.06322 0.09611 0.31186 1.15913 0.83117 0.82580 0.72476 1.00102 1.00379 1.11118 0.17314 0.19154 0.38210 1.17429 0.81391 0.71517 0.66646 0.86805 0.86059 0.90529 0.03921 0.05388 0.19741 1.17442 0.81401 0.72549 0.62570 0.79502 0.87012 0.89930 0.03311 0.08463 0.14596 1.17448 0.81393 0.73665 0.60988 0.88073 0.93864 0.70964 0.06704 0.20270 -0.02470 1.17431 0.81397 0.72698 0.55799 0.86522 0.86611 0.89983 0.03273 0.06351 0.09076 1.17422 0.81409 0.71710 0.68621 0.86849 0.91444 0.90175 0.15842 0.21659 0.14714 1.17431 0.81415 0.72733 0.66121 0.88250 0.86851 0.88361 0.16093 0.08650 0.20606 1.17434 0.81378 0.74982 0.39599 0.89644 0.89280 0.81085 -0.18490 -0.10905 0.07741 1.17425 0.81365 0.74162 0.52409 0.90459 0.89996 0.84702 0.00706 0.11858 0.21480 1.17427 0.81386 0.74588 0.38010 0.90393 0.87836 0.84008 -0.13745 -0.07477 0.10603 1.17441 0.81415 0.73800 0.66152 0.93100 0.70634 0.94373 0.20224 0.05329 0.18696 1.17428 0.81432 0.73376 0.69458 0.94165 0.80399 0.93357 0.23497 0.10427 0.21450 1.17430 0.81392 0.75843 0.31124 0.91195 0.86449 0.82419 0.01737 -0.03751 0.13847 1.17435 0.81406 0.74546 0.57219 0.90229 0.89405 0.82718 0.14626 0.16254 0.25355 1.17434 0.81416 0.74670 0.54800 0.84434 0.87968 0.87339 0.10401 0.20378 0.25415 1.17433 0.81416 0.74431 0.54836 0.92470 0.87646 0.82762 0.16317 0.08992 0.20350 1.17441 0.81416 0.75320 0.51918 0.89876 0.89420 0.80644 0.00855 0.14329 0.19366 0.51116 0.24977 0.51759 0.24641 0.51611 0.25395 0.51320 0.26681 0.50878 0.23132 0.51444 0.26935 0.51644 0.28324 0.51093 0.27678 0.51581 0.29999 0.51238 0.22717 0.51335 0.26481 0.51322 0.26280 0.51150 0.29188 0.51621 0.24652 0.51503 0.21984 0.48385 0.15387 0.49466 0.20210 0.51481 0.25735 0.51622 0.26740 0.49253 0.18317 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 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 -0.469504 -0.427803 -0.071717 -0.403642 -0.294258 -0.167763 -0.108991 -0.091405 -0.598449 -0.465102 0.482512 -0.245625 0.369712 -0.411631 -0.649900 0.223156 -0.491930 -0.442542 -0.366522 -0.205869 0.239072 0.236000 0.229948 0.219987 0.259897 0.216213 0.200322 0.212282 0.184201 0.260455 0.221840 0.223977 0.196621 0.237264 0.265133 0.362287 0.303243 0.227846 0.216382 0.324302 0.00000 -8.44278912e-01 9.95962058e-01 3.67146458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1459 2.5315 0.9332 3.4474 -98.6626 -117.0090 -121.9354 3.3335 14.2699 -10.3345 13.8730 -4.4733 -9.3997 3.3335 14.2699 -10.3345 -97.2189 22.9105 -0.9017 -38.5553 23.8997 -6.8074 -20.7958 2.3714 23.6683 -11.3079 -3971.0819 -2005.4464 -688.7625 -17.5731 270.3774 72.5843 -84.9455 5.4384 3.9526 -1108.8728 -904.9654 -426.8603 -153.8884 90.2452 -15.6319 0 -880.4872811 9.933E-9 6.225E-5 10.3142707,-3.3257958,-6.9884749,2.4783989,10.6093552,-7.6834227 C01 [X(C16H20N2O2)] -0.8442789 0.9959621 0.3671465 @ 0.000040228 0.000070855 0.000011275 -0.000011717 0.000086912 -0.000026035 0.000008349 -0.000120872 0.000094314 0.000097278 -0.000100712 -0.000024633 0.000052783 -0.000042521 0.000004991 -0.000289911 0.000079555 -0.000034886 -0.000004064 0.000037039 -0.000093759 0.000040466 0.000136929 0.000028787 0.000189488 -0.000030239 0.000027207 0.000075236 -0.000126682 -0.000138430 -0.000016392 0.000032236 -0.000015090 -0.000048269 -0.000018334 0.000002253 0.000023357 -0.000051800 0.000053841 -0.000127199 -0.000191667 -0.000075489 0.000051744 0.000190966 0.000000285 0.000061425 0.000085181 0.000023084 0.000053955 0.000032619 -0.000019881 -0.000048691 0.000016127 0.000059120 0.000026835 -0.000019989 0.000014062 -0.000084124 0.000009105 -0.000014649 -0.000019591 0.000021430 -0.000029558 0.000053955 0.000004099 0.000013222 0.000008427 -0.000041643 0.000076736 -0.000051110 -0.000039041 0.000023772 0.000000241 -0.000018000 -0.000031277 -0.000020169 0.000002367 -0.000008036 -0.000003154 -0.000019432 0.000043249 -0.000044200 0.000045571 0.000023526 0.000020349 0.000000162 -0.000012412 0.000041621 0.000083899 -0.000041403 -0.000005209 -0.000033303 -0.000010815 -0.000009116 -0.000037805 0.000001036 0.000000356 -0.000038731 -0.000014533 -0.000005772 -0.000021631 0.000009307 -0.000031208 0.000027968 0.000005806 -0.000035784 -0.000039095 0.000019178 -0.000035989 0.000027794 -0.000013223 -0.000032251 0.000015223 -0.000010498 0.000016998 -0.000003802 -0.000001196 0.000060828 -0.000010735 0.000080751 252.18339999999984 AuxInfo=1/0/N:15,20,17,19,9,18,10,14,13,8,11,16,6,12,5,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,9.3,11.3,12.3,14.3/rA:40OONNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s3s8;s5;s11;s9s12;s2s8;s3;s4s12;s11;s4s13;s16;s17s19;s5;s6;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s1;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000299336 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:15,20,17,19,9,18,10,14,13,8,11,16,6,12,5,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,9.3,11.3,12.3,14.3/rA:40OONNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s3s8;s5;s11;s9s12;s2s8;s3;s4s12;s11;s4s13;s16;s17s19;s5;s6;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s1;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6254.inp" -scrdir="/scratch/" chk=000299336-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 000299336 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 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 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 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 (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| 0.000291 0.000066 0.015264 0.003536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.6429675306 240 560 240 73 73 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 40 40 40 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 0 252.18339999999984 AuxInfo=1/0/N:15,20,17,19,9,18,10,14,13,8,11,16,6,12,5,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,9.3,11.3,12.3,14.3/rA:40OONNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s3s8;s5;s11;s9s12;s2s8;s3;s4s12;s11;s4s13;s16;s17s19;s5;s6;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s1;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593850 0.000000 3.578445 4.972932 0.000000 5.068061 8.476077 6.102770 0.000000 2.516338 4.498749 2.483038 4.730762 0.000000 3.114897 5.376226 1.485598 4.678337 1.571348 0.000000 1.476403 3.080026 2.921650 5.548895 1.560129 2.597379 0.000000 2.423334 2.500870 2.482518 6.815466 2.553491 2.989598 1.541080 0.000000 3.110229 6.135625 2.571949 3.786808 2.654377 1.580131 3.332492 3.887746 0.000000 2.980056 3.860932 1.481245 6.710744 2.943416 2.496920 2.533750 1.543758 3.196360 0.000000 3.002544 5.473008 3.845018 3.614932 1.523543 2.563108 2.545500 3.906472 3.043723 4.353428 0.000000 3.352709 6.456970 4.260600 2.258183 2.500250 2.811741 3.439484 4.741316 2.539650 4.844904 1.413078 0.000000 3.473266 6.819699 3.867228 2.290636 2.989117 2.526632 3.827832 4.827630 1.508090 4.492081 2.562533 1.440010 0.000000 2.877048 1.475555 3.859270 7.829562 3.930916 4.427697 2.549373 1.540992 5.053065 2.559929 5.094375 5.877246 5.951707 0.000000 4.829249 6.238169 1.472973 6.715088 3.830914 2.487217 4.365137 3.805605 3.089244 2.468859 5.038940 5.194556 4.488309 5.011861 0.000000 4.461132 7.595589 5.674639 1.401101 3.847721 4.209923 4.697894 6.089992 3.756153 6.255282 2.494242 1.428744 2.341520 7.131772 6.532545 0.000000 3.914459 5.845993 5.066578 4.189318 2.619542 3.887102 3.358391 4.766363 4.446393 5.503637 1.410143 2.405540 3.787218 5.809327 6.311968 2.823548 0.000000 4.577852 8.066847 5.176368 1.417144 4.338145 3.875192 5.128428 6.172898 2.680547 5.793271 3.643314 2.263968 1.393137 7.208390 5.607482 2.300739 4.625912 0.000000 5.142879 7.882941 6.585814 2.589086 4.427838 5.151880 5.207253 6.693314 4.989222 7.123124 2.908846 2.467290 3.678019 7.674575 7.578151 1.414474 2.494667 3.699723 0.000000 4.877430 7.066507 6.295535 3.782376 3.910721 4.983955 4.620483 6.096031 5.228084 6.768679 2.466977 2.776770 4.201184 7.060931 7.448756 2.410452 1.430023 4.633640 1.414807 0.000000 3.427080 4.553435 2.690910 5.572137 1.109105 2.159760 2.143116 2.752912 3.556845 3.280666 2.165563 3.344707 3.938364 4.176947 3.999490 4.588509 2.828798 5.260652 4.962886 4.214522 0.000000 4.143612 6.276654 2.092367 4.700030 2.158683 1.109957 3.507192 3.912640 2.171062 3.410079 2.818498 3.000212 2.790302 5.413083 2.667206 4.250748 4.003089 3.981473 5.141778 5.003966 2.376461 0.000000 2.116104 2.749183 3.900557 6.011024 2.189106 3.545059 1.110775 2.177737 4.333659 3.492618 2.790543 3.902344 4.594223 2.795832 5.368959 4.978848 3.118305 5.822520 5.192273 4.369543 2.444430 4.314060 0.000000 3.372017 2.674981 2.683514 7.392552 2.765176 3.313617 2.144633 1.111292 4.531121 2.146025 4.172940 5.207340 5.439259 2.171257 3.964788 6.552082 4.859732 6.823306 7.027936 6.267535 2.498529 4.004221 2.454388 0.000000 2.509353 5.609081 2.779687 4.282650 2.987542 2.199926 3.114480 3.543809 1.105890 2.856260 3.504505 3.094858 2.156679 4.440607 3.381099 4.272089 4.867911 3.182151 5.471309 5.678118 3.974883 3.079590 4.150687 4.399292 0.000000 4.128555 6.996309 2.851662 4.239691 3.582764 2.205719 4.325618 4.645324 1.106333 3.649444 4.014938 3.404055 2.169197 5.808173 2.801018 4.470366 5.401654 2.955494 5.773539 6.124315 4.339046 2.449810 5.361776 5.227821 1.786981 0.000000 3.982779 4.093252 2.100402 7.774428 3.929994 3.423176 3.489173 2.176781 4.154535 1.107587 5.394124 5.925406 5.526122 2.802501 2.596101 7.342581 6.496429 6.803430 8.203651 7.802713 4.068216 4.185514 4.324077 2.457977 3.816221 4.421502 0.000000 2.699330 4.200689 2.176290 6.430646 3.398897 2.834255 2.846168 2.185992 2.942264 1.116776 4.591734 4.812008 4.245980 2.780502 2.875090 6.152049 5.821874 5.419051 7.136343 6.959898 4.013767 3.848795 3.865128 3.077996 2.263980 3.364558 1.789195 0.000000 3.818927 2.136615 4.096984 8.680589 4.731607 4.970496 3.505961 2.188990 5.602687 2.701669 6.017639 6.755474 6.678539 1.112153 5.006952 8.061654 6.806420 7.938181 8.680680 8.091646 4.893024 5.917800 3.845700 2.600826 4.967607 6.202407 2.491987 2.938904 0.000000 2.439283 2.048380 4.271215 7.481668 4.183410 4.634434 2.713449 2.182053 4.921449 2.944175 5.143851 5.726749 5.718898 1.100491 5.382314 6.890767 5.901125 6.859044 7.488761 7.019843 4.676723 5.703421 3.018508 3.079525 4.132107 5.708241 3.355439 2.738631 1.805321 0.000000 5.484786 6.290100 2.116047 7.803575 4.569284 3.419462 4.915635 4.037722 4.142218 2.717722 5.904360 6.201272 5.562513 5.082319 1.105953 7.567758 7.108891 6.703849 8.558928 8.325146 4.567253 3.603533 5.850450 4.034818 4.302033 3.877300 2.372502 3.262620 4.853196 5.587997 0.000000 5.481484 7.047547 2.116565 6.579881 4.058423 2.662358 4.926119 4.581968 3.312933 3.416166 5.088022 5.178697 4.505547 5.917174 1.105577 6.425632 6.306756 5.529207 7.449094 7.364116 4.110228 2.365394 5.875729 4.606096 3.907635 2.873108 3.617310 3.866213 5.991114 6.315073 1.787887 0.000000 4.909734 6.673986 2.186604 6.582131 4.369895 2.922201 4.779350 4.290757 2.927209 2.815951 5.441297 5.341752 4.377014 5.327432 1.117709 6.612560 6.800462 5.334049 7.789111 7.834827 4.767448 3.231683 5.857819 4.686411 3.048108 2.389861 2.978654 2.779505 5.293781 5.495314 1.793411 1.796734 0.000000 4.263608 5.458051 5.277889 5.284741 2.881847 4.324228 3.419325 4.676035 5.156548 5.626400 2.179706 3.412204 4.720330 5.648640 6.598013 3.919564 1.096715 5.665802 3.471309 2.184996 2.728005 4.447698 2.902207 4.563111 5.522414 6.116419 6.522185 6.098247 6.631722 5.892067 7.265502 6.627130 7.215479 0.000000 5.307490 8.827101 5.708500 2.180875 5.242262 4.554107 5.969513 6.877304 3.173490 6.309662 4.690638 3.336766 2.256490 7.859242 5.905375 3.322101 5.712572 1.088737 4.684498 5.696548 6.171127 4.644316 6.741763 7.580449 3.570632 3.115095 7.250006 5.816538 8.503032 7.452194 6.990756 5.818098 5.448772 6.746028 0.000000 0.991298 4.318041 4.186190 4.321356 2.653991 3.387874 2.018387 3.289009 3.188848 3.839169 2.589982 2.757810 3.095328 3.798172 5.414845 3.666447 3.379356 4.044178 4.288309 4.130397 3.636348 4.287281 2.399060 4.124001 2.748943 4.262103 4.889520 3.553462 4.783542 3.329228 6.182097 5.930128 5.470763 3.897395 4.852780 0.000000 5.984206 9.408999 7.099228 1.017284 5.734484 5.680950 6.527672 7.814142 4.735569 7.706161 4.558841 3.245366 3.264749 8.787855 7.652306 2.159088 4.973906 2.165784 2.978927 4.331599 6.554224 5.655311 6.943924 8.401424 5.196799 5.091814 8.766042 7.383426 9.647836 8.391915 8.749150 7.477582 7.467980 6.066701 2.551838 5.192373 0.000000 6.121402 8.865114 7.655528 2.972954 5.523277 6.206997 6.267289 7.767000 5.943035 8.196502 4.004027 3.475796 4.547405 8.701129 8.603301 2.205957 3.483430 4.291939 1.095459 2.186637 6.039861 6.152492 6.206183 8.110790 6.414448 6.663545 9.282375 8.166563 9.721917 8.466473 9.603500 8.435096 8.772318 4.365720 5.153764 5.219424 2.990282 0.000000 5.734046 7.560745 7.224675 4.721172 4.794775 5.972077 5.403751 6.855144 6.306825 7.660809 3.447504 3.872685 5.296567 7.739892 8.415507 3.405910 2.180495 5.678272 2.166207 1.096095 4.944601 5.960215 4.969712 6.934471 6.736020 7.207611 8.664069 7.906049 8.790538 7.734555 9.247992 8.316067 8.858185 2.491087 6.724131 4.996761 5.138820 2.499486 0.000000 4.270592 0.991013 5.029766 8.969105 4.671213 5.553783 3.454057 2.701991 6.522571 4.049683 5.740547 6.846087 7.258829 2.020482 6.262551 8.023946 6.046182 8.564880 8.259363 7.338019 4.489163 6.343833 3.078079 2.457774 6.119537 7.338614 4.131642 4.611719 2.395928 2.876663 6.200090 7.013405 6.836484 5.522111 9.354550 4.990582 9.926009 9.262061 7.780932 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:15,20,17,19,9,18,10,14,13,8,11,16,6,12,5,7,4,3,2,1/CRV:2.3,3.3,4.3,6.3,9.3,11.3,12.3,14.3/rA:40OONNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s7;s6;s3s8;s5;s11;s9s12;s2s8;s3;s4s12;s11;s4s13;s16;s17s19;s5;s6;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s1;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5602219 0.2582698 0.2061048 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= 12880 NPrTT= 65460 LenC2= 11747 LenP2D= 38443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.168603830002 -880.230132010257 -0.061528180255 -880.439213932047 -0.209081921790 -880.461616201762 -0.022402269714 -880.484217324417 -0.022601122655 -880.487181589560 -0.002964265143 -880.487249763043 -0.000068173483 -880.487263935920 -0.000014172877 -880.487276156054 -0.000012220134 -880.487275992669 0.000000163386 -880.487276854256 -0.000000861587 -880.487277033041 -0.000000178786 -880.487277060942 -0.000000027900 -880.487277061739 -0.000000000798 -880.487277061848 -0.000000000109 -880.487277061824 0.000000000024 -880.487277061859 -0.000000000035 -880.487277062 17 8.761220002868e+02 -5.297569753662e+03 1.918317508783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208016. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.60D+02 9.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.39D-01 4.99D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D-04 7.89D-04. 77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.54D-08 1.09D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.33D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.29D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.548 -10.410 197.446 13.814 27.132 136.529 382.640 -6.124 370.545 46.078 85.482 264.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4091.800S 2018-04-20T03:22:17.000+02:00 -18.74901 -18.74685 -14.04128 -13.98274 -9.94128 -9.93556 -9.92894 -9.92874 -9.92586 -9.91279 -9.90781 -9.90539 -9.90464 -9.90411 -9.90013 -9.89806 -9.89579 -9.89384 -9.89183 -9.88932 -0.91821 -0.91188 -0.89250 -0.83614 -0.77089 -0.73174 -0.71985 -0.69433 -0.66752 -0.65697 -0.62432 -0.61960 -0.59103 -0.57556 -0.54472 -0.53817 -0.52842 -0.50200 -0.47950 -0.47094 -0.44431 -0.43749 -0.43372 -0.42523 -0.41996 -0.41006 -0.39572 -0.38985 -0.38428 -0.37850 -0.36838 -0.36638 -0.36201 -0.35841 -0.34308 -0.33851 -0.33201 -0.32300 -0.32088 -0.31212 -0.29765 -0.29566 -0.28721 -0.28244 -0.27938 -0.26185 -0.25844 -0.23876 -0.20942 -0.20557 -0.19838 -0.17624 -0.15326 -0.04188 -0.01205 0.02699 0.04375 0.05049 0.05942 0.08336 0.09448 0.09781 0.10172 0.10487 0.11233 0.11634 0.11836 0.12722 0.13218 0.13673 0.14188 0.14694 0.15159 0.15522 0.15908 0.16228 0.16619 0.17063 0.18646 0.19217 0.19437 0.19705 0.20424 0.20794 0.21261 0.21741 0.22084 0.23000 0.23883 0.23984 0.24091 0.25673 0.26221 0.26916 0.27108 0.28026 0.28820 0.29244 0.29886 0.30286 0.31626 0.31882 0.33293 0.33753 0.34655 0.35287 0.35506 0.35952 0.36851 0.37286 0.37853 0.38225 0.38793 0.39824 0.40183 0.40498 0.40798 0.41525 0.42255 0.42860 0.43304 0.43625 0.44295 0.45740 0.46975 0.47378 0.48584 0.49471 0.50626 0.51329 0.52697 0.53784 0.54860 0.55770 0.56187 0.57995 0.59076 0.59973 0.61130 0.61341 0.62961 0.64024 0.65925 0.67986 0.69041 0.69556 0.71504 0.72270 0.75391 0.76882 0.78302 0.81018 0.82308 0.83532 0.85185 0.85616 0.86408 0.88774 0.89482 0.90598 0.91278 0.93042 0.94604 0.95228 0.97346 0.98299 0.99429 1.00190 1.01877 1.02954 1.05469 1.06699 1.07734 1.08990 1.09652 1.11039 1.11508 1.12022 1.13887 1.15155 1.16003 1.17167 1.18725 1.20079 1.22673 1.23556 1.25405 1.26607 1.28068 1.29667 1.32281 1.33227 1.43680 1.46404 1.48124 1.49266 1.57147 1.59772 1.68718 1.79978 22.33293 22.50076 22.53315 22.57048 22.58150 22.60122 22.61719 22.63894 22.64637 22.68156 22.70219 22.70773 22.71664 22.74507 22.77853 22.82806 31.49629 31.58087 41.49582 41.55468 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 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 -0.469498 -0.427805 -0.071781 -0.403612 -0.293990 -0.167753 -0.109138 -0.091388 -0.598540 -0.465025 0.482454 -0.245455 0.369741 -0.411621 -0.649935 0.223112 -0.492013 -0.442574 -0.366532 -0.205883 0.239012 0.235988 0.229953 0.219980 0.259911 0.216231 0.200307 0.212279 0.184199 0.260454 0.221847 0.223983 0.196638 0.237267 0.265134 0.362284 0.303242 0.227844 0.216381 0.324302 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 O O N N C C C C C C C C C C C C C C C C -0.107214 -0.103503 -0.071781 -0.100370 -0.054978 0.068234 0.120815 0.128592 -0.122398 -0.052439 0.482454 -0.245455 0.369741 0.033032 -0.007467 0.223112 -0.254745 -0.177440 -0.138688 0.010498 0.00000 8.65423247e-01 9.77552768e-01 -3.67108531e-01 2.27548362e+02 -1.04099316e+01 1.97445773e+02 1.38141267e+01 2.71316053e+01 1.36529029e+02 -13.9185 -6.8057 0.0003 0.0005 0.0007 6.8810 49.9646 68.7291 85.9778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9459 68.7154 85.9740 99.3962 123.8237 171.9244 180.7275 206.7608 224.4288 228.8197 248.1998 251.4139 274.3762 298.2405 316.1094 332.4450 352.1672 355.9751 367.0559 404.2102 458.1255 459.8603 483.0787 500.4292 519.7467 539.9256 553.8001 584.2443 596.7298 612.0354 622.5637 712.7729 733.8650 748.2255 756.2464 775.6592 784.8717 799.5376 830.2979 859.2040 869.9282 885.5330 914.0257 928.8186 953.7671 962.7064 974.5637 995.1204 1027.8413 1036.4806 1047.1449 1059.3363 1073.8081 1089.3535 1096.8436 1105.9718 1110.5944 1120.6388 1150.0379 1164.7298 1176.2335 1182.2927 1187.2658 1211.6842 1221.6435 1231.9863 1256.2052 1258.9377 1271.3882 1282.4167 1290.5772 1296.1377 1317.7924 1332.2938 1336.2949 1342.9630 1353.9759 1363.5118 1367.8978 1377.6846 1391.5408 1404.0738 1416.5598 1432.0213 1445.6524 1455.9779 1463.8000 1466.6742 1479.0844 1495.8317 1498.3640 1563.4733 1613.8711 1626.7382 2872.6474 2893.0778 2949.1251 2962.3214 2970.0605 2973.9800 2991.0178 2991.8590 3006.4277 3009.7457 3045.1366 3064.6628 3104.4824 3119.1821 3134.2596 3155.8037 3219.2763 3552.0691 3553.1296 3612.6929 5.5959 4.9177 3.5317 4.6233 2.9742 3.5634 3.1322 3.7695 2.6401 2.6979 1.5789 3.4553 2.4385 3.1094 2.5878 1.4022 1.5364 2.7050 3.0539 3.7703 3.8033 4.0565 3.7844 1.3187 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