Gaussian 09 GINC-KIMIK2067 CBGUSER 000290099 EM64L-G09RevD.01 12-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 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,8.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19087.inp" -scrdir="/scratch/" chk=000290099.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290099 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 18 19 20 21 21 21 22 22 22 13 17 44 19 45 15 21 22 6 7 8 10 9 12 23 13 24 25 15 26 27 11 28 29 14 17 13 30 31 16 32 16 18 33 34 35 19 20 36 20 37 38 39 40 41 42 43 1.2152 1.3903 1.014 1.3666 1.0085 1.5003 1.4939 1.4935 1.5687 1.5455 1.5524 1.5262 1.5464 1.5076 1.1162 1.5074 1.1153 1.1079 1.5394 1.1094 1.1068 1.5322 1.1069 1.111 1.4232 1.396 1.5078 1.1076 1.1099 1.34 1.0856 1.4698 1.4018 1.1131 1.1124 1.0896 1.4215 1.3963 1.0908 1.395 1.0878 1.0999 1.1018 1.1008 1.1022 1.1016 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 17 19 15 15 21 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 13 13 24 5 5 5 15 15 26 6 6 6 11 11 28 5 5 14 9 9 9 13 13 30 6 6 16 1 1 7 10 10 16 4 4 4 8 8 33 12 12 14 2 2 10 14 14 20 3 3 17 18 18 19 4 4 4 38 38 39 4 4 4 41 41 42 2 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 44 45 21 22 22 7 8 10 8 10 10 9 12 23 12 23 23 13 24 25 24 25 25 15 26 27 26 27 27 11 28 29 28 29 29 14 17 17 13 30 31 30 31 31 16 32 32 7 11 11 16 18 18 8 33 34 33 34 34 14 35 35 10 19 19 20 36 36 17 20 20 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 110.1122 109.9434 110.9659 110.795 110.1352 107.5232 109.1909 109.7584 108.2951 113.8702 108.1221 112.2145 110.4563 107.8071 107.7915 108.8448 109.7029 110.7986 109.8217 109.8963 111.3968 110.0531 104.7066 113.0748 109.9731 109.8798 108.6201 110.2191 104.735 113.0598 109.4782 109.2882 109.6136 109.3785 105.7621 117.7643 125.0035 117.1134 108.7839 111.0512 110.401 110.3043 110.5805 105.7073 120.7559 116.3341 122.8992 121.5532 123.4898 114.9167 119.5406 121.1733 119.2818 108.2241 113.4046 109.8382 110.8571 108.9808 105.453 121.1342 122.1109 116.7541 126.0628 112.6241 121.1802 121.3861 119.6715 118.9423 120.5464 118.3079 121.1444 117.9852 121.9061 120.1086 114.8852 108.7544 109.2123 108.2628 108.3063 107.1487 108.8353 109.0445 114.9994 106.9342 108.4397 108.2932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D131 D132 44 44 45 45 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 5 5 24 24 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 17 17 5 5 14 14 9 9 30 30 31 31 6 6 32 32 10 10 18 18 10 10 16 16 2 2 10 10 14 14 36 36 3 3 17 17 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 19 19 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 19 17 20 8 33 34 8 33 34 38 39 40 38 39 40 41 42 43 41 42 43 9 12 23 9 12 23 9 12 23 13 24 25 13 24 25 13 24 25 15 26 27 15 26 27 15 26 27 14 17 14 17 14 17 11 28 29 11 28 29 11 28 29 16 32 16 32 16 32 1 11 1 11 1 11 4 33 34 4 33 34 4 33 34 13 30 31 13 30 31 13 30 31 16 18 16 18 2 19 2 19 1 7 1 7 1 7 14 35 14 35 12 35 12 35 20 36 20 36 3 20 3 20 19 37 19 37 18 37 18 37 -72.1621 112.0152 1.9626 -177.6246 -87.8703 35.5624 153.2602 149.4564 -87.1109 30.5869 -64.6506 173.8612 57.2411 58.4039 -63.0843 -179.7044 -61.9309 -178.247 59.9268 174.9147 58.5985 -63.2276 54.9637 175.2685 -64.88 172.251 -67.4441 52.4074 -69.3915 50.9133 170.7649 -56.5668 179.9464 65.2732 -174.4361 62.0771 -52.5962 65.2623 -58.2245 -172.8977 174.0016 52.3939 -62.3898 -69.1997 169.1926 54.4089 54.6255 -66.9822 178.2341 -38.3057 145.783 -158.89 25.1987 80.7112 -95.2001 -54.3906 -176.907 67.6858 -176.2291 61.2545 -54.1527 64.8465 -57.6698 -173.0771 -34.0408 147.12 88.8807 -89.9585 -152.7442 28.4166 -117.8848 59.8794 4.6909 -177.5448 120.3672 -61.8686 163.2518 38.2942 -77.3368 -74.382 160.6604 45.0294 39.8301 -85.1274 159.2415 51.56 -70.0171 173.0695 174.0009 52.4238 -64.4896 -70.4658 167.9571 51.0437 5.6289 -175.1297 -178.1332 1.1082 -1.1484 174.344 -177.0838 -1.5914 122.5562 -55.1593 -115.4122 66.8723 1.1563 -176.5592 0.2198 -179.4486 178.9808 -0.6876 15.8039 -164.5107 -163.4519 16.2335 -0.064 179.8821 179.1793 -0.8746 -2.4538 177.1215 -178.5072 1.0681 -0.5106 179.5658 179.543 -0.3807 179.6083 -0.4667 0.0237 179.9488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14566 LenP2D= 46796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00272 0.00405 0.00451 0.00467 0.00510 0.00714 0.01010 0.01269 0.01466 0.01532 0.01650 0.01767 0.01809 0.01875 0.01999 0.02086 0.02100 0.02117 0.02136 0.02146 0.02178 0.02366 0.02632 0.03312 0.03554 0.04092 0.04376 0.04611 0.04669 0.04805 0.04985 0.05285 0.05340 0.05542 0.05927 0.06257 0.06672 0.06832 0.06864 0.07222 0.07290 0.07449 0.07727 0.07965 0.08415 0.08436 0.08737 0.08857 0.09374 0.09526 0.09891 0.12033 0.12533 0.12578 0.14984 0.15558 0.15913 0.15980 0.15989 0.15998 0.15999 0.16009 0.16020 0.16033 0.16124 0.16183 0.17011 0.17699 0.18768 0.19192 0.19572 0.21216 0.22511 0.22544 0.23081 0.24066 0.24525 0.24820 0.25157 0.25418 0.26723 0.27199 0.27639 0.28413 0.28800 0.29017 0.30301 0.30602 0.30909 0.31379 0.31949 0.32199 0.32301 0.32442 0.32516 0.32621 0.32678 0.32777 0.32844 0.32899 0.32930 0.33396 0.33455 0.33472 0.33493 0.33529 0.33679 0.33804 0.34041 0.34673 0.34739 0.34870 0.35066 0.35314 0.35572 0.37462 0.40015 0.42208 0.44409 0.45793 0.45831 0.46164 0.47139 0.48103 0.50771 0.54537 0.78211 0.86352 RFO step: Lambda=-3.82017267D-08. 1 2 0.00087229 0.00000034 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A81 A82 A83 A84 A85 A86 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 D131 D132 2.40824 2.68140 1.93206 2.62997 1.89297 2.80387 2.79029 2.79282 2.97150 2.97081 2.96806 2.93061 2.95108 2.87395 2.09968 2.85676 2.07745 2.09200 2.91689 2.08720 2.09647 2.96414 2.08904 2.08981 2.72513 2.67242 2.85094 2.09260 2.08337 2.57792 2.07136 2.77808 2.67944 2.12095 2.08842 2.07385 2.70696 2.66143 2.07122 2.65436 2.06596 2.12012 2.08750 2.08503 2.08678 2.08806 2.11756 1.95993 1.84927 1.97678 1.94854 1.94767 1.86270 1.90007 1.91072 1.88094 2.00832 1.89854 1.96241 1.93963 1.86271 1.89714 1.88700 1.91376 1.90279 1.94231 1.86434 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-0.00008 0.00003 -0.00010 0.00006 -0.00007 0.00008 -0.00005 0.00087 0.00091 0.00090 0.00059 0.00064 0.00062 0.00068 0.00072 0.00071 -0.00014 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00019 -0.00011 -0.00032 -0.00024 0.00019 0.00012 0.00034 0.00026 0.00010 0.00022 0.00017 0.00028 0.00005 0.00017 -0.00001 0.00010 -0.00008 0.00003 0.00019 0.00008 0.00010 0.00000 0.00005 0.00000 0.00013 0.00008 -0.00004 -0.00016 0.00002 -0.00010 0.00012 -0.00004 0.00017 0.00001 -0.00022 -0.00007 -0.00010 0.00006 2.40826 2.68150 1.93201 2.62998 1.89299 2.80386 2.79033 2.79284 2.97149 2.97080 2.96799 2.93052 2.95110 2.87392 2.09968 2.85680 2.07743 2.09201 2.91684 2.08721 2.09647 2.96410 2.08904 2.08981 2.72512 2.67241 2.85098 2.09261 2.08336 2.57793 2.07135 2.77808 2.67945 2.12097 2.08848 2.07385 2.70695 2.66141 2.07122 2.65437 2.06596 2.12013 2.08749 2.08505 2.08677 2.08805 2.11758 1.95991 1.84924 1.97679 1.94850 1.94781 1.86268 1.90015 1.91072 1.88105 2.00831 1.89839 1.96237 1.93960 1.86273 1.89715 1.88700 1.91381 1.90280 1.94233 1.86434 1.94131 1.91104 1.90029 2.01264 1.90195 1.87042 1.87578 1.92670 1.87173 1.98140 1.91067 1.89895 1.90074 1.90065 1.86807 2.02759 2.20324 2.04744 1.86196 1.90551 1.93679 1.91821 1.93437 1.90652 2.09070 2.07357 2.11693 2.11882 2.14616 2.00863 2.09493 2.10274 2.08496 1.95617 1.93585 1.87487 1.92942 1.89779 1.86626 2.12948 2.10407 2.04873 2.21898 1.94959 2.11342 2.12171 2.07549 2.08592 2.06241 2.10844 2.11233 2.06561 2.13289 2.08450 1.97374 1.90948 1.92798 1.88428 1.88707 1.87841 1.91300 1.91314 1.98083 1.88620 1.88480 1.88334 -0.97511 2.21910 0.00695 -3.13841 -1.17486 0.99096 3.02477 2.89195 -1.22542 0.80839 -1.05588 3.12646 1.06172 1.16086 -0.93998 -3.00472 -0.98972 -3.05722 1.11901 3.06147 0.99397 -1.11299 0.96171 3.09279 -1.10447 2.98764 -1.16446 0.92146 -1.22232 0.90876 2.99469 -1.02984 3.10571 1.03363 -3.06849 1.06705 -1.00502 1.09354 -1.05410 -3.12618 -3.09991 1.07275 -0.94728 -1.08581 3.08685 1.06682 1.10233 -1.00820 -3.02822 -0.74791 2.50354 -2.84505 0.40640 1.32641 -1.70532 -0.93250 -3.06041 1.18679 -3.08745 1.06782 -0.96816 1.11934 -1.00857 -3.04455 -0.57424 2.63415 1.59428 -1.48051 -2.62942 0.57897 -1.86119 1.13633 0.28706 -2.99860 2.38811 -0.89756 -2.91092 1.20286 -0.84087 -0.78624 -2.95564 1.28381 1.24970 -0.91970 -2.96344 0.89192 -1.18014 3.00073 3.02535 0.95329 -1.14903 -1.22642 2.98471 0.88239 0.21342 -2.96430 -3.02787 0.07760 -0.13617 2.94833 3.11640 -0.08229 1.97671 -1.01829 -2.24272 1.04546 -0.13364 -3.12864 0.01172 -3.08300 3.08481 -0.00991 0.19107 -2.99597 -2.91476 0.18138 -0.02425 3.12986 3.08142 -0.04766 -0.01880 3.12657 -3.11141 0.03396 -0.02650 3.13582 3.10251 -0.01836 -3.11561 0.00585 0.02211 -3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.003805 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.071623e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 18 19 20 21 21 21 22 22 22 13 17 44 19 45 15 21 22 6 7 8 10 9 12 23 13 24 25 15 26 27 11 28 29 14 17 13 30 31 16 32 16 18 33 34 35 19 20 36 20 37 38 39 40 41 42 43 1.2744 1.4189 1.0224 1.3917 1.0017 1.4837 1.4766 1.4779 1.5725 1.5721 1.5706 1.5508 1.5616 1.5208 1.1111 1.5117 1.0993 1.107 1.5436 1.1045 1.1094 1.5686 1.1055 1.1059 1.4421 1.4142 1.5087 1.1074 1.1025 1.3642 1.0961 1.4701 1.4179 1.1224 1.1051 1.0974 1.4325 1.4084 1.096 1.4046 1.0933 1.1219 1.1047 1.1033 1.1043 1.105 1.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 17 19 15 15 21 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 13 13 24 5 5 5 15 15 26 6 6 6 11 11 28 5 5 14 9 9 9 13 13 30 6 6 16 1 1 7 10 10 16 4 4 4 8 8 33 12 12 14 2 2 10 14 14 20 3 3 17 18 18 19 4 4 4 38 38 39 4 4 4 41 41 42 2 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 44 45 21 22 22 7 8 10 8 10 10 9 12 23 12 23 23 13 24 25 24 25 25 15 26 27 26 27 27 11 28 29 28 29 29 14 17 17 13 30 31 30 31 31 16 32 32 7 11 11 16 18 18 8 33 34 33 34 34 14 35 35 10 19 19 20 36 36 17 20 20 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.2957 105.9553 113.2611 111.6434 111.5934 106.7248 108.8658 109.476 107.7699 115.0682 108.7784 112.438 111.1326 106.7256 108.6979 108.117 109.6506 109.022 111.2862 106.819 111.2281 109.4993 108.8758 115.3262 108.9795 107.1585 107.4768 110.3829 107.2407 113.5252 109.4748 108.8022 108.9027 108.9 107.0325 116.1729 126.2367 117.3094 106.6751 109.176 110.9698 109.9097 110.8347 109.2363 119.7907 118.8048 121.2909 121.3963 122.9683 115.0877 120.0305 120.4784 119.459 112.0818 110.9179 107.4202 110.5468 108.7351 106.9289 122.011 120.5552 117.3823 127.1397 111.703 121.0888 121.5647 118.9177 119.5137 118.1673 120.804 121.0283 118.3502 122.2059 119.4332 113.0839 109.4048 110.4651 107.9636 108.123 107.6244 109.6076 109.6124 113.4952 108.0701 107.993 107.9071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D130 D131 44 44 45 45 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 5 5 24 24 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 17 17 5 5 14 14 9 9 30 30 31 31 6 6 32 32 10 10 18 18 10 10 16 16 2 2 10 10 14 14 36 36 3 3 17 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 17 17 19 19 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 19 17 20 8 33 34 8 33 34 38 39 40 38 39 40 41 42 43 41 42 43 9 12 23 9 12 23 9 12 23 13 24 25 13 24 25 13 24 25 15 26 27 15 26 27 15 26 27 14 17 14 17 14 17 11 28 29 11 28 29 11 28 29 16 32 16 32 16 32 1 11 1 11 1 11 4 33 34 4 33 34 4 33 34 13 30 31 13 30 31 13 30 31 16 18 16 18 2 19 2 19 1 7 1 7 1 7 14 35 14 35 12 35 12 35 20 36 20 36 3 20 3 20 19 37 19 37 18 37 18 -55.8667 127.1443 0.3837 -179.8389 -67.3415 56.7518 173.2804 165.6787 -70.228 46.3006 -60.4853 179.145 60.8447 66.5208 -53.8489 -172.1492 -56.7266 -175.1829 64.0986 175.3943 56.9379 -63.7806 55.0934 177.1972 -63.2908 171.1619 -66.7342 52.7777 -70.0432 52.0606 171.5726 -58.9967 177.9543 59.2369 -175.795 61.1559 -57.5615 62.6646 -60.3844 -179.1018 -177.5717 61.4895 -54.2459 -62.1764 176.8848 61.1493 63.1972 -57.7415 -173.477 -42.8543 143.432 -163.0135 23.2728 75.9946 -97.719 -53.429 -175.3478 67.9982 -176.9023 61.179 -55.475 64.1331 -57.7856 -174.4396 -32.8944 150.929 91.3565 -84.8201 -150.6459 33.1775 -106.6396 65.1128 16.4442 -171.8034 136.8241 -51.4235 -166.8333 68.8667 -48.2298 -45.082 -169.382 73.5215 71.5637 -52.7363 -169.8328 51.1116 -67.6092 171.9369 173.3479 54.6271 -65.8268 -70.261 171.0182 50.5643 12.239 -169.8358 -173.4654 4.4597 -7.8128 168.9202 178.537 -4.73 113.2513 -58.3564 -128.508 59.8843 -7.6603 -179.268 0.672 -176.649 176.7513 -0.5697 10.9369 -171.6611 -167.0094 10.3926 -1.3924 179.3278 176.5445 -2.7353 -1.0746 179.1485 -178.272 1.9511 -1.5251 179.6715 177.7505 -1.0528 -178.4984 0.3391 1.2726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:21,22,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,8.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922829 0.000000 4.942491 2.653557 0.000000 6.393885 4.732795 6.403428 0.000000 3.436086 3.092529 5.011644 3.849300 0.000000 4.017509 4.469868 6.159061 4.998245 1.568745 0.000000 2.380346 2.825644 5.267448 4.266034 1.545533 2.511902 0.000000 4.747817 3.809098 5.659281 2.462735 1.552425 2.544026 2.510985 0.000000 3.442613 4.724848 6.279164 6.352113 2.585840 1.546378 2.942245 3.931150 0.000000 3.617235 2.483247 3.698764 4.396110 1.526209 2.531608 2.574305 2.492641 3.128961 0.000000 2.402541 4.518196 6.426515 6.613402 3.036120 2.568092 2.541762 4.416364 1.532214 3.738733 0.000000 5.276174 5.265115 6.429261 5.385617 2.527257 1.507620 3.856887 3.057301 2.467571 2.884503 3.858034 0.000000 1.215225 3.173982 5.357517 5.752232 2.513025 2.901558 1.507368 3.858469 2.471605 3.093353 1.507769 4.265646 0.000000 4.792044 3.729421 4.147796 5.111877 2.525601 2.871147 3.850540 3.209836 3.453399 1.423239 4.498133 2.447978 4.229707 0.000000 5.103600 3.359960 5.095945 1.500262 2.579353 3.938387 3.107656 1.539400 5.161420 2.941195 5.438944 4.415292 4.510352 3.806534 0.000000 5.558583 4.977765 5.617173 5.433824 2.862704 2.476796 4.333974 3.336981 3.245275 2.499777 4.603743 1.339954 4.746510 1.469847 4.357710 0.000000 3.407788 1.390254 2.421366 4.755841 2.592752 3.800450 3.016143 3.418400 4.125681 1.395979 4.367741 4.267875 3.355847 2.405277 3.273698 3.755931 0.000000 5.585199 4.165403 3.635381 5.981695 3.830010 4.242937 5.019100 4.427625 4.611228 2.460939 5.604775 3.689438 5.261982 1.401831 4.701783 2.478137 2.785523 0.000000 4.478312 2.339682 1.366585 5.685988 3.887502 4.930401 4.430977 4.589574 5.147460 2.454461 5.519432 5.086366 4.610722 2.781278 4.289182 4.250718 1.421547 2.392492 0.000000 5.476947 3.647428 2.371022 6.250942 4.387078 5.124785 5.277128 5.018943 5.365627 2.865878 6.067141 4.872113 5.443927 2.440043 4.923727 3.772480 2.453202 1.396350 1.395028 0.000000 6.420230 5.173648 7.213187 1.493897 4.409640 5.515173 4.337303 3.203708 6.758572 5.242441 6.722232 6.203667 5.813549 6.180242 2.467062 6.486308 5.521885 7.158891 6.609016 7.364578 0.000000 7.395305 5.264736 6.460285 1.493491 5.018987 6.258117 5.477564 3.730083 7.581848 5.210065 7.878935 6.483032 6.906404 5.799674 2.464195 6.279370 5.308623 6.384397 5.943140 6.461857 2.449145 0.000000 4.509565 5.174654 7.102546 4.969067 2.185850 1.116231 2.759437 2.690048 2.179988 3.477308 2.850070 2.157223 3.304557 3.897154 4.174864 3.344011 4.695553 5.289540 5.914392 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8.506309 2.491345 5.000397 4.009662 4.937067 4.736975 0.000000 3.384186 4.421833 5.676471 6.745582 2.899980 2.185162 3.423832 4.351964 1.105879 2.869948 2.192511 2.692339 2.780282 3.059918 5.490055 3.051846 3.707633 4.055719 4.572153 4.738173 7.405264 7.815709 3.087961 4.306109 3.987292 4.554323 4.750236 1.777982 0.000000 3.204032 5.221081 7.424532 6.961203 3.504661 2.921374 2.812904 4.641997 2.197199 4.541075 1.107355 4.297793 2.154086 5.378987 5.687243 5.281933 5.246429 6.639697 6.548807 7.167341 7.116040 8.109169 2.740759 3.772927 2.552660 5.339960 4.406393 2.483406 3.097862 0.000000 2.598334 4.932743 6.768100 7.850020 4.047001 3.566305 3.495406 5.506237 2.216653 4.500271 1.102469 4.713263 2.162084 5.247402 6.456135 5.382238 4.930167 6.259836 6.013456 6.620095 8.287891 8.867782 3.900026 4.315561 3.767697 6.108269 5.595474 2.580686 2.484876 1.801697 0.000000 6.139646 6.427033 7.578594 5.985527 3.518398 2.262919 4.749384 3.850430 3.058519 4.020985 4.504770 1.096115 5.107175 3.481638 5.343126 2.148419 5.417153 4.630354 6.213897 5.901586 6.275399 7.339693 2.490805 5.661702 4.790596 3.396018 3.905438 2.902794 3.378521 4.697386 5.241688 0.000000 4.785355 3.618192 5.591632 2.156459 2.975360 4.356878 2.833424 2.204155 5.436465 3.653398 5.361745 5.191336 4.266577 4.736932 1.122359 5.329493 3.847336 5.663093 4.959547 5.768127 2.732916 2.813281 4.388077 2.229937 2.993372 3.088694 2.502565 6.356794 5.798718 5.476766 6.326608 6.015532 0.000000 4.902987 3.028561 4.293706 2.098727 2.781755 4.252109 3.338159 2.167880 5.341242 2.679543 5.625565 4.683405 4.549205 3.505034 1.105143 4.367193 2.751996 4.144043 3.542412 4.169357 3.397398 2.562343 4.670588 2.875459 3.926863 2.559998 3.088726 6.312010 5.388038 6.039123 6.510360 5.628889 1.789800 0.000000 6.528754 5.974269 6.253727 5.832718 3.954406 3.506479 5.475444 4.226804 4.237148 3.491013 5.697467 2.141841 5.852023 2.202174 5.305309 1.097433 4.639889 2.692126 4.878974 4.098434 6.607311 6.880630 4.270395 6.095116 5.945033 3.450187 4.848780 4.487088 3.903912 6.272681 6.317069 2.491412 6.232260 5.143459 0.000000 6.528755 5.314218 4.593614 6.257431 4.706355 4.906497 6.061318 5.131241 5.364569 3.468185 6.548153 4.039141 6.295964 2.171333 5.661590 2.690582 3.907641 1.096041 3.410869 2.169260 7.426931 6.866149 5.898256 6.361232 6.861905 4.526695 6.081992 5.916147 4.643234 7.385288 6.997287 4.738849 6.569103 5.029710 2.425192 0.000000 6.331491 4.522266 2.665692 6.724910 5.514458 6.246910 6.450547 6.040476 6.513503 3.979931 7.248223 5.898996 6.564974 3.467131 6.015044 4.688045 3.454642 2.195434 2.162734 1.093257 8.120509 6.870858 7.285103 6.378373 7.460382 5.770440 7.127593 7.316898 5.684945 8.211358 7.562176 6.816193 6.707153 5.045511 4.804763 2.531202 0.000000 7.162154 6.188242 7.959949 2.176681 4.882534 5.837449 4.931073 3.528356 7.171748 5.799066 7.231977 6.417165 6.431014 6.549499 2.792701 6.726719 6.264552 7.507041 7.269547 7.836069 1.121918 2.806541 5.473923 4.590964 4.589047 3.999176 3.181745 7.868749 7.735985 7.045557 8.291211 6.926311 2.578828 3.752404 7.439721 8.211795 8.721627 0.000000 8.348323 7.089025 8.426483 2.117622 5.586562 6.412859 6.079774 4.036409 7.901316 6.280524 8.279092 6.580963 7.583766 6.672963 3.418564 6.703216 6.860366 7.471118 7.642131 7.921915 1.104659 2.642852 6.132758 5.849188 5.854184 4.014705 3.859093 8.527611 8.370965 8.178200 9.358771 6.978460 3.746878 4.206461 7.181356 7.980940 8.704359 1.800952 0.000000 7.153032 6.352062 7.999792 2.129984 4.242832 4.840308 4.760907 2.735171 6.326923 5.227699 6.729516 5.117499 6.226628 5.664686 2.747342 5.503305 6.053337 6.710819 7.046401 7.340253 1.103350 3.400178 4.428160 4.791191 4.396534 2.830262 2.245392 6.874101 6.912585 6.552506 7.827019 5.458149 3.098839 3.762224 6.099414 7.256653 8.257970 1.801715 1.782053 0.000000 7.073619 4.882261 5.402931 2.121069 5.020194 6.386129 5.550671 4.019923 7.592657 4.823843 7.918384 6.566014 6.811974 5.297781 2.673835 6.083915 4.704617 5.546529 4.988535 5.400716 3.396351 1.104274 6.695932 4.942509 5.983763 4.065663 4.717932 8.516421 7.617791 8.269180 8.811977 7.393008 3.172940 2.305776 6.594196 6.217396 5.960117 3.820740 3.641708 4.227940 0.000000 8.336449 6.420597 7.173004 2.121641 5.947784 7.137532 6.471237 4.608985 8.512856 6.096482 8.870176 7.257921 7.886082 6.486696 3.403991 6.960886 6.243056 6.890738 6.664895 6.972494 2.670514 1.104952 7.205884 5.952023 6.628042 4.563704 4.971245 9.329052 8.711446 9.033953 9.858286 7.904243 3.818375 3.577676 7.395283 7.440668 7.553606 3.144738 2.389518 3.648033 1.788096 0.000000 7.188920 5.346406 6.479262 2.181816 5.388732 6.767845 5.500053 4.283195 7.973554 5.629583 8.028199 7.247042 6.870486 6.396204 2.798235 7.074726 5.543287 6.916401 6.147184 6.804514 2.790255 1.120565 6.830440 4.767056 5.679572 4.657322 4.629693 8.886734 8.206348 8.177645 8.967407 8.020853 2.702416 2.964563 7.732615 7.683017 7.475917 2.690792 3.073372 3.824992 1.799879 1.799444 0.000000 1.663085 1.022401 3.377162 5.627617 3.189402 4.322908 2.553464 4.262039 4.235846 2.836905 3.726052 5.354323 2.326384 4.164401 4.190698 5.265502 2.039475 4.756070 3.105811 4.357599 6.556958 6.059053 4.973234 2.161544 3.584438 5.011773 4.915622 5.319038 4.031820 4.480300 4.095387 6.387929 3.948523 3.721946 6.258557 5.834764 5.230392 6.507162 7.568550 6.653001 5.721215 7.151633 5.994306 0.000000 4.210421 1.989740 1.001718 6.185991 4.895629 6.141748 4.905233 5.592498 6.239334 3.773635 6.159551 6.664410 4.919264 4.567236 5.092600 6.012741 2.362367 4.340379 1.925295 3.225212 7.480327 6.113655 6.988641 4.354352 5.972286 5.990312 6.545795 7.301281 5.686146 7.035358 6.434095 7.757408 5.162917 4.130267 6.721416 5.325443 3.622854 7.616192 8.279645 7.828147 5.346384 7.093744 6.165774 2.708150 0.000000 0.3097840 0.2579721 0.2157268 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= 258 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14515 LenP2D= 46542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.413693880943 -978.506152387376 -0.092458506433 -978.755951529836 -0.249799142460 -978.790282361070 -0.034330831234 -978.814540614839 -0.024258253769 -978.816847071128 -0.002306456288 -978.816988020432 -0.000140949305 -978.817018445055 -0.000030424622 -978.817022096794 -0.000003651739 -978.817032130436 -0.000010033642 -978.817034763166 -0.000002632730 -978.817033727659 0.000001035507 -978.817035071562 -0.000001343903 -978.817035096344 -0.000000024782 -978.817035097547 -0.000000001203 -978.817035097658 -0.000000000111 -978.817035097703 -0.000000000045 -978.817035097739 -0.000000000036 -978.817035098 18 9.747422071314e+02 -6.163854637858e+03 2.269193643004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34713714e-02 -1.26032456e+00 4.45376339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019764151 0.042153133 -0.066472568 0.003135881 -0.009437648 -0.030507307 -0.006290690 0.007592298 -0.026665435 -0.004001995 0.010670846 -0.016296362 -0.000019021 -0.011964844 0.007428955 -0.002892796 0.001044360 -0.001258443 -0.017403572 0.000901555 -0.008954879 -0.000876475 0.002889928 0.005938805 0.007036510 0.001395527 0.007911536 0.004448230 -0.002126837 0.000381534 0.013419184 -0.007985331 -0.008659066 -0.002996333 -0.022653716 0.003168920 -0.019530602 -0.036873398 0.052248951 0.000932576 -0.007966118 0.011041977 -0.003209199 -0.001542800 0.009157484 -0.001021527 0.020106208 -0.001532732 0.005547315 0.013773252 0.009557417 0.001211840 0.007383006 0.004908706 0.000666187 -0.001962764 0.007727088 0.001987794 0.003307226 0.003666498 0.001902260 -0.001952877 0.017095088 0.001734688 -0.007703585 0.013618154 0.000737490 0.003576238 -0.001684584 0.008866952 -0.006209688 0.003543302 0.004409297 -0.002173858 0.005461447 0.000061219 0.000715478 -0.003379383 0.000477370 -0.001376647 -0.003414352 -0.000550233 -0.000127435 0.000003061 -0.002450564 -0.001926983 -0.000067269 -0.004317878 0.000278790 0.001925409 -0.003487869 0.002128693 -0.000757587 0.002037598 -0.001374454 0.008209361 -0.005117761 -0.000414805 -0.000807384 -0.003408744 -0.004729194 0.000412797 0.002871822 0.000993112 0.004950155 0.001133895 -0.000003262 0.003597464 0.000438625 0.003553099 -0.001119238 0.000144837 0.005472512 -0.009649277 -0.002262151 -0.000698755 0.000302928 0.001893847 -0.002160604 -0.000637695 0.001160743 0.001532189 0.000201563 -0.002670265 -0.001216205 -0.000193749 0.000321820 0.003178792 -0.010234980 -0.007020310 -0.000083848 -0.000257118 0.003185854 0.002019412 0.010090810 0.066472568 0.011399164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.835929033619 -978.835998590701 -0.000069557082 -978.835998225584 0.000000365117 -978.836324045761 -0.000325820177 -978.836325277045 -0.000001231283 -978.836324471415 0.000000805630 -978.836326112786 -0.000001641371 -978.836326157415 -0.000000044629 -978.836326159203 -0.000000001788 -978.836326159476 -0.000000000273 -978.836326159542 -0.000000000066 -978.836326159525 0.000000000018 -978.836326160 12 9.739540506760e+02 -6.127356267387e+03 2.251349274002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788343 -18.777491 -18.773317 -13.984604 -10.013984 -9.960429 -9.959184 -9.943644 -9.924105 -9.922836 -9.919885 -9.919073 -9.918246 -9.912830 -9.909856 -9.906684 -9.904387 -9.903751 -9.903268 -9.902691 -9.899644 -9.895212 -0.982784 -0.969742 -0.934667 -0.830740 -0.803650 -0.767316 -0.727636 -0.723446 -0.679303 -0.672816 -0.665286 -0.640818 -0.631383 -0.599449 -0.572043 -0.567408 -0.549873 -0.532100 -0.511659 -0.504188 -0.484956 -0.478716 -0.472049 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13250 0.85919 0.96889 0.88404 1.30800 1.04232 1.02800 0.42808 0.30948 0.29166 1.13223 0.85956 0.93153 0.91402 1.22212 1.23226 1.01563 0.49220 0.43486 0.28548 1.13231 0.85943 0.94896 0.89985 1.28833 1.16521 1.00175 0.51268 0.38671 0.22583 1.15941 0.83090 0.83242 0.74069 0.90474 0.93083 1.16967 0.07747 0.06022 0.36878 1.17441 0.81379 0.71631 0.60794 0.87165 0.85010 0.83169 0.00926 -0.07744 -0.02920 1.17433 0.81401 0.71915 0.63851 0.85880 0.89497 0.86625 0.05243 0.14141 0.01851 1.17423 0.81405 0.72074 0.70204 0.87898 0.92268 0.89496 0.10455 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0.74563 0.56080 0.79585 0.94564 0.89628 0.24689 0.14409 0.04594 1.17429 0.81433 0.73345 0.69288 0.91487 0.82986 0.93048 0.19930 0.12409 0.21540 1.17430 0.81431 0.73442 0.68462 0.89002 0.87501 0.90714 0.18437 0.16135 0.19464 0.51462 0.28192 0.51027 0.18658 0.50964 0.25884 0.50874 0.23335 0.51623 0.28503 0.51364 0.26078 0.51153 0.22832 0.50801 0.27053 0.50894 0.23875 0.51574 0.25606 0.51297 0.30715 0.51569 0.22752 0.51580 0.25213 0.51626 0.24625 0.51142 0.23653 0.50804 0.30976 0.51325 0.26519 0.51605 0.25074 0.51336 0.25250 0.51340 0.26735 0.50898 0.30648 0.44091 0.17073 0.46433 0.15258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252173 -0.519887 -0.421071 -0.075126 0.231475 -0.178373 -0.716304 -0.436059 -0.473804 0.228969 -0.521117 -0.263466 0.282318 0.398890 -0.395726 -0.422424 -0.113513 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AuxInfo=1/0/N:21,22,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,8.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000290099 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,8.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20181.inp" -scrdir="/scratch/" chk=000290099-Freq.chk nprocshared=4 mem=3GB #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 000290099 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000090 0.099129 0.025741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.095877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.2166197697 266 620 266 81 81 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 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5.245071 5.348798 6.503819 5.314279 2.551446 1.520829 3.894430 3.076574 2.504875 2.925349 3.929158 0.000000 1.274383 3.108217 5.391201 5.963100 2.511172 2.903461 1.511735 3.875063 2.468695 3.095266 1.508652 4.287161 0.000000 4.720771 3.797192 4.209064 4.864266 2.541156 2.900012 3.920123 3.194400 3.545647 1.442078 4.617058 2.479575 4.283465 0.000000 5.097495 3.710063 5.323159 1.483747 2.631264 3.976571 3.096116 1.543551 5.221953 3.115858 5.469894 4.514570 4.512391 3.948979 0.000000 5.491313 5.049335 5.676503 5.222997 2.878334 2.497084 4.382716 3.337565 3.310354 2.522443 4.696999 1.364175 4.775823 1.470098 4.491026 0.000000 3.238922 1.418939 2.423008 4.783210 2.645329 3.832658 3.108785 3.511949 4.149774 1.414184 4.403292 4.321410 3.359205 2.439427 3.521396 3.790309 0.000000 5.535766 4.219025 3.699968 5.603858 3.856696 4.298406 5.112438 4.396383 4.756810 2.482788 5.778742 3.741733 5.359967 1.417896 4.837733 2.494369 2.811941 0.000000 4.369093 2.359791 1.391717 5.539143 3.938227 4.981997 4.540774 4.639931 5.231896 2.478698 5.625926 5.148330 4.677023 2.817908 4.506572 4.285685 1.432463 2.415624 0.000000 5.415143 3.680898 2.431462 5.911767 4.423156 5.183538 5.383104 5.010573 5.501857 2.887033 6.233168 4.931670 5.545913 2.466688 5.084316 3.798486 2.469660 1.408368 1.404626 0.000000 7.271183 6.146235 7.686662 1.476558 4.580469 5.464932 4.986979 3.065684 6.911210 5.377145 7.211763 5.798021 6.494229 5.913126 2.472275 5.999634 5.972243 6.820351 6.877472 7.261445 0.000000 7.257420 5.343879 6.264510 1.477899 5.036434 6.334260 5.467095 3.814171 7.633461 5.175216 7.904809 6.598837 6.854639 5.726394 2.450151 6.324267 5.247826 6.196488 5.763526 6.213932 2.443478 0.000000 4.523811 5.230000 7.137413 5.090906 2.170893 1.111102 2.730599 2.681099 2.180000 3.486052 2.876748 2.164247 3.291519 3.908494 4.137701 3.357452 4.721948 5.322834 5.952976 6.213909 5.188963 6.459682 0.000000 2.592102 2.392442 4.936731 4.188150 2.221439 3.503508 1.099338 2.795204 3.985908 2.916857 3.491182 4.746441 2.167343 4.320189 2.754519 5.029202 2.955762 5.340117 4.335858 5.365291 4.771552 4.892077 3.729747 0.000000 3.225792 3.991830 6.441502 4.623477 2.168899 2.693867 1.107037 2.699057 3.241099 3.545817 2.744591 4.126276 2.151307 4.691573 3.379862 4.878027 4.176632 5.981631 5.604898 6.380456 4.758353 5.698437 2.428889 1.794859 0.000000 5.546969 4.655489 5.944069 2.621909 2.194351 2.786870 3.501587 1.104498 4.282244 2.740442 5.103746 2.711386 4.687685 2.864630 2.150921 2.752190 3.856231 3.978408 4.743487 4.801555 3.250012 3.944166 3.016799 3.819341 3.698442 0.000000 5.134755 4.830770 6.755124 2.873378 2.173881 2.699099 2.736225 1.109403 4.116326 3.481147 4.500209 3.370122 4.100598 4.123206 2.192298 3.986694 4.485378 5.404067 5.693290 6.086355 2.861683 4.275168 2.348454 3.122397 2.426071 1.782426 0.000000 4.377284 5.803085 7.359026 7.246806 3.552608 2.193605 3.930762 4.737685 1.105470 4.153840 2.192245 2.749431 3.428219 4.297634 6.112365 3.734773 5.208130 5.470309 6.217434 6.346423 7.577920 8.506309 2.491345 5.000396 4.009662 4.937067 4.736975 0.000000 3.384186 4.421833 5.676471 6.745582 2.899981 2.185161 3.423833 4.351965 1.105878 2.869948 2.192510 2.692339 2.780282 3.059918 5.490056 3.051845 3.707634 4.055719 4.572154 4.738173 7.405264 7.815709 3.087960 4.306110 3.987292 4.554323 4.750236 1.777981 0.000000 3.204032 5.221081 7.424532 6.961203 3.504661 2.921374 2.812904 4.641997 2.197199 4.541074 1.107355 4.297793 2.154085 5.378987 5.687243 5.281931 5.246429 6.639696 6.548806 7.167341 7.116040 8.109168 2.740759 3.772926 2.552660 5.339960 4.406393 2.483406 3.097862 0.000000 2.598334 4.932743 6.768100 7.850020 4.047002 3.566304 3.495406 5.506237 2.216653 4.500271 1.102469 4.713263 2.162084 5.247402 6.456135 5.382237 4.930167 6.259836 6.013456 6.620094 8.287891 8.867781 3.900026 4.315561 3.767697 6.108269 5.595474 2.580685 2.484876 1.801697 0.000000 6.139645 6.427033 7.578594 5.985527 3.518397 2.262918 4.749383 3.850430 3.058519 4.020984 4.504769 1.096114 5.107175 3.481638 5.343126 2.148419 5.417153 4.630354 6.213897 5.901586 6.275400 7.339693 2.490805 5.661702 4.790596 3.396019 3.905437 2.902793 3.378520 4.697385 5.241687 0.000000 4.785356 3.618193 5.591633 2.156459 2.975360 4.356879 2.833425 2.204155 5.436466 3.653398 5.361745 5.191337 4.266578 4.736932 1.122359 5.329493 3.847337 5.663093 4.959547 5.768127 2.732916 2.813280 4.388077 2.229937 2.993372 3.088693 2.502564 6.356794 5.798719 5.476765 6.326608 6.015532 0.000000 4.902987 3.028561 4.293706 2.098726 2.781755 4.252109 3.338160 2.167880 5.341242 2.679543 5.625566 4.683405 4.549206 3.505034 1.105143 4.367193 2.751996 4.144043 3.542412 4.169358 3.397398 2.562343 4.670589 2.875460 3.926863 2.559997 3.088726 6.312010 5.388039 6.039122 6.510361 5.628889 1.789800 0.000000 6.528754 5.974270 6.253727 5.832718 3.954405 3.506478 5.475444 4.226803 4.237148 3.491013 5.697467 2.141841 5.852023 2.202174 5.305309 1.097434 4.639889 2.692126 4.878974 4.098435 6.607311 6.880630 4.270395 6.095116 5.945033 3.450187 4.848780 4.487088 3.903912 6.272680 6.317069 2.491411 6.232260 5.143459 0.000000 6.528754 5.314218 4.593613 6.257431 4.706354 4.906496 6.061318 5.131241 5.364568 3.468185 6.548152 4.039140 6.295963 2.171332 5.661590 2.690582 3.907641 1.096040 3.410869 2.169260 7.426931 6.866149 5.898256 6.361231 6.861904 4.526694 6.081992 5.916146 4.643234 7.385287 6.997286 4.738849 6.569103 5.029709 2.425193 0.000000 6.331490 4.522266 2.665691 6.724910 5.514458 6.246910 6.450547 6.040476 6.513503 3.979931 7.248223 5.898996 6.564974 3.467131 6.015044 4.688045 3.454641 2.195434 2.162734 1.093257 8.120510 6.870858 7.285103 6.378374 7.460382 5.770440 7.127593 7.316897 5.684945 8.211358 7.562175 6.816193 6.707154 5.045511 4.804763 2.531202 0.000000 7.162154 6.188242 7.959949 2.176681 4.882534 5.837449 4.931073 3.528356 7.171748 5.799066 7.231977 6.417165 6.431015 6.549498 2.792701 6.726718 6.264552 7.507041 7.269547 7.836069 1.121918 2.806541 5.473923 4.590964 4.589047 3.999176 3.181745 7.868748 7.735985 7.045557 8.291210 6.926311 2.578827 3.752404 7.439720 8.211794 8.721627 0.000000 8.348323 7.089026 8.426482 2.117622 5.586561 6.412860 6.079774 4.036409 7.901317 6.280523 8.279092 6.580963 7.583766 6.672963 3.418563 6.703217 6.860366 7.471117 7.642131 7.921915 1.104659 2.642852 6.132758 5.849188 5.854184 4.014705 3.859093 8.527611 8.370965 8.178199 9.358771 6.978461 3.746878 4.206461 7.181355 7.980940 8.704359 1.800951 0.000000 7.153031 6.352061 7.999791 2.129984 4.242831 4.840308 4.760906 2.735170 6.326923 5.227698 6.729515 5.117500 6.226628 5.664686 2.747342 5.503305 6.053337 6.710818 7.046401 7.340253 1.103350 3.400178 4.428160 4.791190 4.396534 2.830261 2.245392 6.874100 6.912585 6.552505 7.827018 5.458149 3.098838 3.762223 6.099414 7.256652 8.257970 1.801715 1.782054 0.000000 7.073619 4.882261 5.402930 2.121069 5.020194 6.386130 5.550671 4.019922 7.592658 4.823843 7.918384 6.566014 6.811974 5.297781 2.673835 6.083915 4.704617 5.546529 4.988535 5.400716 3.396351 1.104274 6.695933 4.942508 5.983762 4.065663 4.717931 8.516421 7.617792 8.269179 8.811976 7.393008 3.172940 2.305776 6.594196 6.217396 5.960117 3.820739 3.641708 4.227940 0.000000 8.336448 6.420597 7.173003 2.121640 5.947784 7.137532 6.471237 4.608985 8.512856 6.096481 8.870176 7.257921 7.886082 6.486695 3.403991 6.960886 6.243056 6.890737 6.664895 6.972494 2.670513 1.104952 7.205884 5.952022 6.628041 4.563704 4.971245 9.329051 8.711446 9.033953 9.858286 7.904243 3.818375 3.577675 7.395283 7.440668 7.553606 3.144738 2.389517 3.648033 1.788096 0.000000 7.188920 5.346406 6.479262 2.181816 5.388732 6.767846 5.500053 4.283195 7.973555 5.629583 8.028199 7.247043 6.870487 6.396204 2.798235 7.074726 5.543288 6.916401 6.147184 6.804515 2.790255 1.120565 6.830441 4.767056 5.679572 4.657322 4.629693 8.886734 8.206348 8.177645 8.967407 8.020853 2.702416 2.964563 7.732615 7.683017 7.475917 2.690792 3.073372 3.824993 1.799879 1.799444 0.000000 1.663085 1.022401 3.377162 5.627616 3.189402 4.322908 2.553465 4.262039 4.235846 2.836904 3.726052 5.354323 2.326384 4.164401 4.190697 5.265502 2.039475 4.756070 3.105810 4.357599 6.556958 6.059052 4.973234 2.161545 3.584437 5.011772 4.915621 5.319037 4.031820 4.480300 4.095387 6.387928 3.948524 3.721947 6.258557 5.834763 5.230392 6.507161 7.568550 6.653000 5.721215 7.151633 5.994306 0.000000 4.210421 1.989740 1.001718 6.185991 4.895628 6.141748 4.905233 5.592499 6.239334 3.773635 6.159550 6.664410 4.919264 4.567236 5.092600 6.012741 2.362367 4.340379 1.925295 3.225211 7.480328 6.113655 6.988642 4.354352 5.972286 5.990311 6.545795 7.301280 5.686146 7.035358 6.434095 7.757407 5.162918 4.130268 6.721416 5.325443 3.622853 7.616192 8.279645 7.828146 5.346384 7.093744 6.165774 2.708150 0.000000 C18H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:21,22,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,8.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097840 0.2579720 0.2157267 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= 15931 NPrTT= 80731 LenC2= 14515 LenP2D= 46542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.451336106800 -978.520609114339 -0.069273007539 -978.757534511334 -0.236925396995 -978.774474525337 -0.016940014003 -978.831495845896 -0.057021320559 -978.835812212412 -0.004316366516 -978.836123275867 -0.000311063456 -978.836208445198 -0.000085169331 -978.836218158181 -0.000009712983 -978.836198211241 0.000019946940 -978.836200048925 -0.000001837684 -978.836198577396 0.000001471529 -978.836200957647 -0.000002380251 -978.836201041238 -0.000000083591 -978.836201043858 -0.000000002621 -978.836201044193 -0.000000000334 -978.836201044197 -0.000000000005 -978.836201044210 -0.000000000013 -978.836201044 18 9.739547461394e+02 -6.127357270350e+03 2.251349703397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 6.26D+02 1.67D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.40D+02 2.20D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.78D-01 4.43D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.38D-04 1.01D-03. 80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.47D-08 1.07D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.99D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.00D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 627 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.060 -0.195 243.912 -1.982 -9.679 202.860 256.655 18.340 519.929 -13.651 -58.854 421.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8777.200S 2018-04-12T18:47:14.000+02:00 -18.78834 -18.77749 -18.77330 -13.98459 -10.01398 -9.96042 -9.95918 -9.94363 -9.92410 -9.92284 -9.91987 -9.91907 -9.91824 -9.91282 -9.90985 -9.90668 -9.90439 -9.90375 -9.90327 -9.90269 -9.89964 -9.89520 -0.98278 -0.96974 -0.93466 -0.83073 -0.80365 -0.76731 -0.72764 -0.72344 -0.67930 -0.67281 -0.66528 -0.64082 -0.63138 -0.59945 -0.57204 -0.56741 -0.54987 -0.53210 -0.51166 -0.50419 -0.48495 -0.47872 -0.47205 -0.44606 -0.43634 -0.42852 -0.41893 -0.41556 -0.40992 -0.40384 -0.40139 -0.39432 -0.38431 -0.37715 -0.37341 -0.36722 -0.35985 -0.35686 -0.34966 -0.33927 -0.33738 -0.33023 -0.32513 -0.32135 -0.32024 -0.31853 -0.31150 -0.30910 -0.29959 -0.29549 -0.29141 -0.28206 -0.27966 -0.26096 -0.23417 -0.23096 -0.20559 -0.17419 -0.15570 -0.09513 -0.05865 -0.03162 0.02042 0.05187 0.06565 0.07491 0.08232 0.09049 0.09911 0.10217 0.10923 0.10960 0.11115 0.11408 0.11852 0.12399 0.12620 0.12836 0.13601 0.14465 0.14810 0.15206 0.15494 0.15573 0.16314 0.16526 0.16951 0.17276 0.17898 0.18265 0.18687 0.18900 0.19625 0.19734 0.19953 0.20625 0.21338 0.21910 0.22462 0.23783 0.24149 0.24450 0.24561 0.25045 0.26160 0.26562 0.27039 0.28208 0.28498 0.29450 0.30246 0.30697 0.31355 0.32208 0.32880 0.33076 0.33421 0.33685 0.34354 0.34713 0.35454 0.36058 0.36525 0.37676 0.37929 0.38354 0.39035 0.39242 0.39876 0.39995 0.40838 0.41692 0.41884 0.42946 0.43135 0.43628 0.44381 0.45023 0.46331 0.46600 0.47323 0.48222 0.49548 0.50378 0.50482 0.51212 0.52776 0.54073 0.55372 0.56502 0.56918 0.58461 0.59996 0.60630 0.61022 0.61303 0.62300 0.63144 0.65795 0.66048 0.67465 0.69074 0.70685 0.72408 0.72481 0.74199 0.75677 0.78250 0.80391 0.82182 0.84171 0.84673 0.85488 0.87352 0.88617 0.89870 0.90743 0.92759 0.94290 0.94795 0.95179 0.96385 0.97136 0.97367 0.98733 0.98960 1.00622 1.02527 1.03009 1.03784 1.04483 1.06719 1.07896 1.08023 1.09337 1.10052 1.10936 1.13410 1.13831 1.15590 1.16750 1.17344 1.18899 1.19565 1.20342 1.22397 1.22771 1.26666 1.28188 1.28799 1.30690 1.32120 1.34989 1.37958 1.41349 1.43293 1.47784 1.48852 1.58825 1.68519 1.75443 1.82221 22.32204 22.44299 22.50465 22.53329 22.57850 22.58837 22.60075 22.60307 22.61368 22.64367 22.64645 22.67659 22.68784 22.69460 22.71537 22.74558 22.75924 22.81313 31.54624 41.51998 41.53949 41.57186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252240 -0.520006 -0.421095 -0.075159 0.231144 -0.178013 -0.716420 -0.436078 -0.473926 0.229734 -0.520923 -0.263573 0.282343 0.398806 -0.395416 -0.422476 -0.113421 -0.465328 0.144017 -0.369503 -0.628883 -0.620210 0.203340 0.303185 0.231515 0.257885 0.198731 0.225565 0.260105 0.221387 0.252290 0.228281 0.179792 0.256714 0.232106 0.237509 0.252029 0.182160 0.221543 0.233174 0.234144 0.219251 0.184528 0.388338 0.383056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.252240 -0.131669 -0.038039 -0.075159 0.231144 0.025326 -0.181720 0.020537 0.011743 0.229734 -0.047246 -0.035292 0.282343 0.398806 0.041089 -0.190369 -0.113421 -0.227819 0.144017 -0.117473 0.007994 0.017713 0.00000 -2.19578751e-01 -2.06778590e+00 2.82157283e-01 1.76060311e+02 -1.95486536e-01 2.43911509e+02 -1.98176445e+00 -9.67939926e+00 2.02859921e+02 -22.2140 -12.4826 -0.0008 -0.0005 -0.0003 2.1014 10.5762 38.2603 60.8062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5150 38.1965 60.7993 69.3210 97.9443 106.4347 137.0515 184.8745 187.0986 200.3329 207.4298 215.0084 228.5941 238.5446 257.2377 264.5113 308.6053 324.2377 335.0476 351.0403 356.5258 390.3329 416.3793 428.2370 437.7145 459.0010 469.7391 490.3078 508.0017 527.1252 536.2695 542.1492 590.2087 615.3615 641.1893 645.8616 689.3500 709.2247 721.9443 752.7884 768.8537 787.9916 793.8882 821.2289 832.0274 849.4106 866.9068 878.2269 906.0231 932.8405 936.7329 948.5087 964.9440 971.6876 995.9921 1019.9766 1026.1384 1032.3771 1039.4378 1051.3650 1079.6243 1090.4392 1093.8759 1099.2834 1131.9597 1134.6654 1142.4547 1154.9532 1163.1290 1176.1873 1179.6901 1207.2366 1232.6188 1237.1611 1245.6661 1256.4851 1263.3715 1270.8368 1278.9042 1284.1534 1303.3388 1305.4926 1310.4570 1336.8821 1338.0418 1374.9698 1378.7268 1381.9786 1411.9327 1416.6688 1435.6975 1440.3272 1446.4517 1457.0162 1460.7801 1463.3456 1468.4983 1471.2549 1472.3060 1475.4761 1477.7493 1485.6268 1594.3545 1595.8353 1601.9334 1643.2201 2824.6568 2834.3228 2857.1911 2946.0715 2961.3620 2973.0813 2992.8555 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