Gaussian 09 GINC-KIMIK2019 CBGUSER 000218995 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:22,23,20,24,16,17,18,19,14,15,11,7,13,9,10,12,21,8,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:48OO1NNNN2CC3C3C3CC3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s6;s3;s4s9;s5s7;s4;s6s12;s9;s10;s5;s5;s14;s15s18;s13;s1s2s12;s16;s17;s1;s7;s7;s11;s11;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11064.inp" -scrdir="/scratch/" chk=000218995.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 000218995 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 22 22 22 23 23 23 24 24 24 21 24 21 7 8 9 8 10 12 11 16 17 8 13 11 25 26 10 14 15 27 28 13 21 20 18 29 19 30 22 31 32 23 33 34 19 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3864 1.4529 1.2158 1.4751 1.4019 1.425 1.4277 1.4079 1.4111 1.4948 1.501 1.5007 1.3717 1.3938 1.5469 1.1119 1.1186 1.4452 1.4009 1.3977 1.1134 1.1092 1.4262 1.4437 1.4739 1.3919 1.0864 1.3906 1.0967 1.5294 1.1117 1.1131 1.5278 1.1119 1.1142 1.4119 1.0907 1.0899 1.1031 1.1048 1.1016 1.0989 1.0961 1.0947 1.0975 1.0992 1.095 1.095 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 21 7 7 8 8 8 10 11 11 16 8 3 3 3 11 11 25 3 3 4 3 3 10 4 4 9 5 5 5 7 7 27 4 4 13 6 6 12 9 9 18 10 10 19 5 5 5 22 22 31 5 5 5 23 23 33 14 14 19 15 15 18 13 13 13 37 37 38 1 1 2 16 16 16 40 40 41 17 17 17 43 43 44 1 1 1 46 46 47 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 8 9 9 10 12 12 16 17 17 13 11 25 26 25 26 26 4 6 6 10 14 14 9 15 15 7 27 28 27 28 28 13 21 21 12 20 20 18 29 29 19 30 30 22 31 32 31 32 32 23 33 34 33 34 34 19 35 35 18 36 36 37 38 39 38 39 39 2 12 12 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.7023 123.8191 127.1595 106.7613 109.3235 106.8364 143.84 111.5501 112.15 111.752 104.7714 111.3967 109.2126 108.3615 110.927 109.9525 106.8512 108.6839 139.8147 111.4438 109.4639 130.6015 119.8849 105.5802 132.7252 121.6942 105.6156 112.6606 113.0139 109.6872 110.1272 105.77 104.87 122.247 132.883 112.077 121.1742 126.7481 117.6678 120.9317 121.4003 117.1753 119.9632 122.8615 109.9225 112.7559 108.2816 110.1075 108.917 106.7267 110.7366 112.5581 107.5062 110.0707 109.1056 106.6983 122.0558 119.2457 118.6985 121.5216 119.4713 119.0071 110.8245 111.7663 111.8108 107.1324 106.7866 108.2733 120.455 110.8385 128.7064 110.9189 112.0583 111.0416 106.8109 107.9453 107.863 111.2331 112.5076 110.9305 106.9245 107.705 107.2944 109.8028 102.46 109.4178 112.0831 110.5961 112.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 10 10 12 12 8 8 12 12 8 8 10 10 16 16 16 17 17 17 11 11 11 17 17 17 11 11 11 16 16 16 13 13 8 8 3 3 3 25 25 25 26 26 26 3 3 14 14 3 3 10 10 4 4 9 9 4 4 21 21 4 4 13 13 6 6 6 12 12 12 9 9 29 29 10 10 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 14 14 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 24 24 24 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 8 8 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 21 21 21 21 20 20 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 2 12 46 47 48 11 25 26 11 25 26 4 6 4 6 10 14 10 14 3 6 3 6 9 15 9 15 13 21 13 21 7 27 28 7 27 28 22 31 32 22 31 32 23 33 34 23 33 34 3 4 12 20 5 27 28 5 27 28 5 27 28 4 15 4 15 18 29 18 29 19 30 19 30 6 20 6 20 1 2 1 2 37 38 39 37 38 39 19 35 19 35 18 36 18 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 15 36 15 36 0.2961 -179.5805 -57.2627 -176.5232 64.2957 73.4152 -163.7109 -47.6633 -87.1995 35.6744 151.722 -168.1554 15.0144 -4.1927 178.9771 167.5888 -15.0381 4.3267 -178.3002 2.5707 -179.6262 -177.5351 0.2679 0.1267 179.8917 -179.7016 0.0634 -0.0367 179.9844 179.7941 -0.1849 -120.4354 119.8455 0.0229 113.34 -6.3792 -126.2018 159.8642 -76.8676 40.9892 -73.6931 49.5751 167.4319 -66.558 57.1266 174.3379 167.327 -68.9884 48.2229 176.3938 -0.38 0.3597 -179.3611 -174.6069 -52.9469 63.0646 63.5071 -174.833 -58.8215 -54.4625 67.1975 -176.791 -2.7496 177.4533 179.5505 -0.2466 -177.0172 2.8008 0.126 179.9441 -179.5326 0.5337 0.2014 -179.7323 -0.2019 179.4999 179.7738 -0.5244 -179.9879 0.1485 0.0398 -179.8238 79.9328 -160.6453 -39.0817 -99.7443 19.6776 141.2412 0.024 -179.9919 -179.7932 0.1909 -0.0484 -179.9821 179.8832 -0.0505 -49.9389 69.3335 -169.9696 -174.7464 -55.474 65.2229 68.5452 -172.1824 -51.4855 -53.4481 66.49 -173.3106 -178.5506 -58.6126 61.5868 64.6862 -175.3758 -55.1763 -0.0659 179.8681 179.95 -0.1161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15509 LenP2D= 47683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.36D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00089 0.00130 0.00269 0.00377 0.00425 0.00513 0.00552 0.00828 0.00914 0.01355 0.01476 0.01532 0.01561 0.01646 0.01664 0.01723 0.01777 0.01875 0.02003 0.02064 0.02074 0.02128 0.02156 0.02158 0.02162 0.03324 0.03643 0.04138 0.04240 0.04504 0.04731 0.05321 0.05403 0.05432 0.05436 0.05483 0.05566 0.05633 0.05755 0.06304 0.07262 0.07521 0.08835 0.09216 0.09356 0.09474 0.10119 0.10622 0.12536 0.12872 0.12916 0.13493 0.15295 0.15609 0.15904 0.15939 0.15994 0.15999 0.16001 0.16010 0.16024 0.16038 0.16050 0.16054 0.16163 0.16188 0.16319 0.16598 0.20093 0.20677 0.21307 0.21986 0.22121 0.22231 0.22703 0.23369 0.24348 0.24652 0.24703 0.24905 0.24986 0.25140 0.25507 0.25860 0.26141 0.27057 0.28092 0.29434 0.29762 0.31245 0.31823 0.32177 0.32246 0.32312 0.32338 0.32449 0.32490 0.32616 0.32809 0.33055 0.33349 0.33530 0.33624 0.33802 0.33925 0.33973 0.34062 0.34181 0.34235 0.34276 0.34285 0.34359 0.34454 0.34563 0.34748 0.34827 0.35133 0.35256 0.35445 0.35849 0.38012 0.39273 0.39574 0.40865 0.42257 0.42392 0.42716 0.43086 0.44416 0.45146 0.46242 0.46357 0.46863 0.47833 0.50096 0.52984 0.87861 RFO step: Lambda=-2.06404653D-08. 1 2 3 0.00196058 0.00000129 0.00000000 0.00000057 0.00000003 0.00000003 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 R48 R49 R50 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 A87 A88 A89 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 2.66143 2.79584 2.39169 2.77959 2.61429 2.67575 2.63490 2.67301 2.68771 2.79676 2.80942 2.80951 2.55709 2.65121 2.93652 2.08445 2.08334 2.72224 2.66120 2.65701 2.09635 2.09478 2.69773 2.73579 2.83422 2.67101 2.06815 2.67113 2.06456 2.91330 2.11687 2.09073 2.91248 2.11780 2.08785 2.68590 2.06989 2.06920 2.08673 2.08720 2.08146 2.08650 2.08720 2.08996 2.08797 2.08899 2.08994 2.08491 2.07770 2.08487 2.00201 2.16179 2.24648 1.87292 1.90341 1.84934 2.53044 1.99923 1.98433 1.98999 1.81171 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-0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00010 -0.00047 -0.00044 -0.00047 0.00095 0.00095 0.00092 0.00204 0.00204 0.00201 0.00044 0.00062 -0.00045 -0.00028 -0.00036 -0.00069 0.00059 0.00025 0.00014 0.00001 0.00019 0.00006 0.00022 0.00001 0.00014 -0.00007 0.00002 0.00011 0.00010 0.00018 0.00001 0.00004 0.00009 -0.00043 -0.00040 -0.00034 -0.00018 -0.00024 -0.00023 0.00024 0.00019 0.00019 0.00050 0.00045 0.00046 0.00006 0.00001 0.00002 -0.00029 -0.00011 0.00012 0.00016 -0.00048 -0.00047 -0.00056 -0.00046 -0.00046 -0.00055 -0.00042 -0.00042 -0.00051 -0.00050 -0.00031 -0.00020 -0.00001 0.00039 0.00027 0.00001 -0.00011 0.00026 0.00016 0.00002 -0.00008 -0.00009 -0.00014 -0.00019 -0.00023 0.00007 0.00013 0.00019 0.00024 -0.00069 -0.00064 -0.00064 -0.00064 -0.00059 -0.00059 -0.00002 -0.00006 0.00010 0.00006 -0.00002 -0.00003 0.00008 0.00007 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 -0.00004 -0.00004 -0.00005 -0.00005 -0.00011 -0.00013 -0.00005 -0.00011 -0.00013 -0.00003 -0.00008 -0.00010 0.00002 0.00003 0.00006 0.00007 0.00005 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00010 -0.00015 -0.00008 -0.00010 -0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00009 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00018 -0.00025 0.00000 0.00001 0.00005 -0.00006 0.00020 0.00014 0.00012 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00013 -0.00002 0.00004 -0.00012 0.00002 -0.00006 -0.00002 0.00012 -0.00010 -0.00003 -0.00006 0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00005 -0.00007 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00011 -0.00007 -0.00008 0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00014 0.00022 -0.00055 -0.00053 -0.00056 0.00164 0.00169 0.00165 0.00290 0.00294 0.00290 0.00060 0.00077 -0.00044 -0.00026 -0.00055 -0.00084 0.00053 0.00024 0.00017 0.00004 0.00018 0.00005 0.00016 -0.00009 0.00015 -0.00009 -0.00001 0.00024 0.00000 0.00025 0.00010 0.00018 0.00024 -0.00043 -0.00035 -0.00029 -0.00017 -0.00025 -0.00025 0.00037 0.00029 0.00029 0.00035 0.00033 0.00032 -0.00021 -0.00024 -0.00024 -0.00024 -0.00006 0.00005 -0.00007 -0.00057 -0.00059 -0.00072 -0.00060 -0.00063 -0.00075 -0.00059 -0.00061 -0.00074 -0.00042 -0.00021 -0.00017 0.00004 0.00031 0.00022 -0.00001 -0.00010 0.00024 0.00010 -0.00003 -0.00017 -0.00002 0.00011 -0.00032 -0.00018 0.00018 0.00027 0.00052 0.00060 0.00015 0.00008 0.00000 0.00000 -0.00007 -0.00015 -0.00003 -0.00005 0.00006 0.00003 0.00000 -0.00002 0.00014 0.00012 -0.00014 -0.00013 -0.00015 -0.00009 -0.00009 -0.00010 -0.00004 -0.00004 -0.00005 -0.00008 -0.00014 -0.00017 -0.00009 -0.00015 -0.00018 -0.00006 -0.00012 -0.00015 0.00003 0.00005 0.00006 0.00008 2.66148 2.79586 2.39171 2.77957 2.61430 2.67575 2.63493 2.67301 2.68761 2.79661 2.80935 2.80941 2.55704 2.65119 2.93655 2.08446 2.08334 2.72222 2.66121 2.65702 2.09637 2.09480 2.69782 2.73579 2.83419 2.67101 2.06815 2.67114 2.06456 2.91332 2.11688 2.09073 2.91251 2.11781 2.08785 2.68591 2.06989 2.06920 2.08671 2.08723 2.08146 2.08650 2.08720 2.08996 2.08797 2.08900 2.08994 2.08491 2.07770 2.08487 2.00198 2.16198 2.24623 1.87291 1.90342 1.84939 2.53038 1.99943 1.98447 1.99011 1.81175 1.96302 1.90364 1.89286 1.92539 1.89600 1.88088 1.91223 2.38115 1.98977 1.89541 2.27835 2.10939 1.84062 2.32305 2.11951 1.92886 1.93944 1.93823 1.88711 1.90637 1.86183 1.82797 2.13766 2.31755 1.94588 2.09661 2.24069 2.05119 2.12098 2.11101 2.04689 2.09200 2.14430 1.97672 1.94899 1.87454 1.90911 1.89015 1.85939 1.97815 1.93645 1.87964 1.90721 1.89566 1.86254 2.11914 2.07963 2.08442 2.12024 2.07918 2.08377 1.94337 1.94460 1.90242 1.85499 1.90921 1.90853 2.13085 1.94837 2.20397 1.92130 1.95733 1.92362 1.88559 1.89894 1.87542 1.92566 1.96289 1.91734 1.89071 1.89036 1.87478 1.92896 1.82646 1.92940 1.93850 1.90136 1.93870 -0.00370 3.13734 -1.05509 3.13997 1.05137 1.37690 -2.76439 -0.72042 -1.68671 0.45519 2.49916 -3.09648 0.05433 -0.01862 3.13220 3.09169 -0.05939 0.01790 -3.13318 0.01231 -3.13624 -3.13062 0.00402 -0.00097 3.13905 -3.14032 -0.00031 -0.00181 3.13996 3.13758 -0.00383 -2.03279 2.15531 0.08579 1.91883 -0.17626 -2.24578 2.70060 -1.41803 0.61446 -1.25365 0.91090 2.94340 -1.11151 1.04187 3.07432 2.83571 -1.29410 0.73836 3.12773 -0.00435 0.00303 -3.13992 -3.03728 -0.91105 1.10857 1.11628 -3.04068 -1.02105 -0.94178 1.18444 -3.07912 -0.01039 3.13256 3.13960 -0.00064 -3.13054 0.01110 0.00058 -3.14097 -3.13946 0.00253 0.00035 -3.14085 -0.00075 -3.14084 3.14064 0.00054 -3.14081 0.00020 0.00101 -3.14116 2.12281 -2.09272 0.01501 -1.02039 1.04726 -3.12819 -0.00027 -3.14156 3.14127 -0.00002 -0.00004 3.14135 3.14115 -0.00065 -0.97062 1.12924 -3.06537 3.12640 -1.05693 1.03165 1.10655 -3.07678 -0.98820 -1.02652 1.08662 -3.10943 3.08731 -1.08273 1.00440 1.06170 -3.10835 -1.02121 0.00000 -3.14138 3.14129 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.007078 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.069183e-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 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 22 22 22 23 23 23 24 24 24 21 24 21 7 8 9 8 10 12 11 16 17 8 13 11 25 26 10 14 15 27 28 13 21 20 18 29 19 30 22 31 32 23 33 34 19 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4084 1.4795 1.2656 1.4709 1.3834 1.4159 1.3943 1.4145 1.4223 1.48 1.4867 1.4867 1.3532 1.403 1.5539 1.103 1.1025 1.4405 1.4082 1.406 1.1093 1.1085 1.4276 1.4477 1.4998 1.4134 1.0944 1.4135 1.0925 1.5417 1.1202 1.1064 1.5412 1.1207 1.1048 1.4213 1.0953 1.095 1.1042 1.1045 1.1015 1.1041 1.1045 1.106 1.1049 1.1054 1.1059 1.1033 1.0995 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 21 7 7 8 8 8 10 11 11 16 8 3 3 3 11 11 25 3 3 4 3 3 10 4 4 9 5 5 5 7 7 27 4 4 13 6 6 12 9 9 18 10 10 19 5 5 5 22 22 31 5 5 5 23 23 33 14 14 19 15 15 18 13 13 13 37 37 38 1 1 2 16 16 16 40 40 41 17 17 17 43 43 44 1 1 1 46 46 47 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 8 9 9 10 12 12 16 17 17 13 11 25 26 25 26 26 4 6 6 10 14 14 9 15 15 7 27 28 27 28 28 13 21 21 12 20 20 18 29 29 19 30 30 22 31 32 31 32 32 23 33 34 33 34 34 19 35 35 18 36 36 37 38 39 38 39 39 2 12 12 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 114.7069 123.8616 128.7138 107.3102 109.0573 105.9591 144.9834 114.5476 113.694 114.0181 103.8032 112.4724 109.0699 108.454 110.3152 108.6324 107.7681 109.5637 136.4264 114.0082 108.598 130.541 120.859 105.4601 133.1018 121.4381 110.5079 111.1229 111.0503 108.1302 109.2261 106.6784 104.7361 122.4721 132.7918 111.4927 120.1303 128.3769 117.5255 121.5233 120.9511 117.2794 119.8624 122.8582 113.256 111.6691 107.4002 109.3876 108.2967 106.5364 113.3392 110.949 107.6953 109.2775 108.6125 106.7164 121.4174 119.1535 119.4291 121.4807 119.1268 119.3925 111.3469 111.4184 108.9993 106.2857 109.3835 109.3546 122.0934 111.6308 126.2758 110.0832 112.1481 110.2159 108.0352 108.8002 107.4531 110.3307 112.4669 109.8545 108.3322 108.307 107.4181 110.5227 104.6478 110.5458 111.0684 108.9402 111.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 21 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 10 10 12 12 8 8 12 12 8 8 10 10 16 16 16 17 17 17 11 11 11 17 17 17 11 11 11 16 16 16 13 13 8 8 3 3 3 25 25 25 26 26 26 3 3 14 14 3 3 10 10 4 4 9 9 4 4 21 21 4 4 13 13 6 6 6 12 12 12 9 9 29 29 10 10 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 14 14 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 21 21 24 24 24 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 8 8 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 21 21 21 21 20 20 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 2 12 46 47 48 11 25 26 11 25 26 4 6 4 6 10 14 10 14 3 6 3 6 9 15 9 15 13 21 13 21 7 27 28 7 27 28 22 31 32 22 31 32 23 33 34 23 33 34 3 4 12 20 5 27 28 5 27 28 5 27 28 4 15 4 15 18 29 18 29 19 30 19 30 6 20 6 20 1 2 1 2 37 38 39 37 38 39 19 35 19 35 18 36 18 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 15 36 15 -0.22 179.7435 -60.4206 179.9374 60.2711 78.7963 -158.4842 -41.3712 -96.8074 25.9121 143.0251 -177.4498 3.0686 -1.0417 179.4767 177.1721 -3.3549 0.9951 -179.5319 0.6955 -179.6957 -179.3813 0.2275 -0.0644 179.859 -179.9357 -0.0122 -0.1028 179.8928 179.7706 -0.2338 -116.4762 123.4797 4.9014 109.9653 -10.0788 -128.6571 154.7428 -81.2331 35.2203 -71.8498 52.1743 168.6276 -63.705 59.6759 176.1271 162.4864 -74.1327 42.3185 179.2194 -0.2458 0.1706 -179.8999 -173.9909 -52.1657 63.5574 63.9928 -174.182 -58.4589 -53.9266 67.8986 -176.3783 -0.5709 179.4947 179.8957 -0.0388 -179.3846 0.6232 0.0335 -179.9586 -179.8917 0.1388 0.0218 -179.9477 -0.0414 -179.9636 179.9637 0.0415 -179.9658 -0.0042 0.0283 -180.01 121.6195 -119.9086 0.86 -58.4642 60.0077 -179.2237 -0.0139 -179.9952 179.9783 -0.003 -0.0019 179.9872 179.9666 -0.0443 -55.6047 64.7084 -175.6242 179.1347 -60.5522 59.1152 63.4027 -176.2842 -56.6168 -58.8107 62.2668 -178.1474 176.8953 -62.0273 57.5585 60.8343 -178.0883 -58.5024 -0.002 -179.9911 179.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 304.2181999999998 AuxInfo=1/0/N:22,23,20,24,16,17,18,19,14,15,11,7,13,9,10,12,21,8,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:48OO1NNNN2CC3C3C3CC3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s6;s3;s4s9;s5s7;s4;s6s12;s9;s10;s5;s5;s14;s15s18;s13;s1s2s12;s16;s17;s1;s7;s7;s11;s11;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260307 0.000000 5.850874 5.220823 0.000000 3.664872 2.967056 2.299154 0.000000 8.843116 8.611133 3.752678 5.738201 0.000000 4.275933 4.721680 2.604810 2.313387 4.849149 0.000000 7.115304 6.659547 1.475059 3.709316 2.423241 3.299709 0.000000 4.580982 4.335420 1.401919 1.427711 4.514520 1.371676 2.538318 0.000000 5.899258 4.730720 1.424982 2.272433 4.726250 3.639233 2.597240 2.268959 0.000000 4.678608 3.302256 2.343449 1.407910 5.873200 3.538916 3.767474 2.313191 1.445240 0.000000 7.519015 7.159384 2.496723 4.335363 1.494765 3.775129 1.546911 3.228611 3.408103 4.450311 0.000000 2.330328 2.399543 3.520758 1.411141 6.659158 2.339079 4.806619 2.279639 3.683222 2.679858 5.310379 0.000000 2.918247 3.748768 3.591315 2.249104 6.158545 1.393837 4.562358 2.190708 4.256646 3.656658 4.987754 1.426240 0.000000 7.128951 5.687738 2.567335 3.600840 5.091303 5.008185 3.242813 3.646944 1.400859 2.463464 3.960723 5.003752 5.655068 0.000000 5.001541 3.084916 3.668463 2.570214 7.074812 4.849156 5.029845 3.692876 2.482900 1.397686 5.652397 3.500920 4.731912 2.877671 0.000000 9.971807 9.530412 4.762929 6.755568 1.501040 6.182705 3.512825 5.684482 5.428883 6.653398 2.477041 7.779340 7.432138 5.454700 7.693415 0.000000 9.013362 9.140285 4.650634 6.346577 1.500715 4.972081 3.453668 5.043727 5.801752 6.764358 2.485558 7.009780 6.243813 6.383784 8.043329 2.484930 0.000000 7.308123 5.522656 3.768583 4.144505 6.415031 5.968058 4.613687 4.602076 2.389712 2.767374 5.242869 5.444832 6.364696 1.391930 2.445419 6.662620 7.701919 0.000000 6.386385 4.395824 4.195457 3.753304 7.282381 5.906902 5.345382 4.623845 2.792107 2.379620 5.958502 4.838494 5.987301 2.452949 1.390584 7.672643 8.433019 1.411881 0.000000 2.901629 4.508106 4.985376 3.688683 7.134056 2.498414 5.796531 3.602384 5.728011 5.093234 6.110108 2.592681 1.473910 7.127436 6.076458 8.465953 6.946713 7.825389 7.380942 0.000000 1.386386 1.215814 4.785027 2.499943 8.019546 3.757684 6.148919 3.664609 4.634754 3.341051 6.623213 1.443718 2.630763 5.803613 3.618394 9.064576 8.392179 5.926724 5.005722 3.292852 0.000000 11.287189 10.896137 5.915595 8.042666 2.481266 7.310379 4.526156 6.886940 6.637205 7.941219 3.790153 9.069243 8.631137 6.562508 8.993067 1.529397 3.087494 7.786104 8.900125 9.605514 10.400679 0.000000 8.346422 8.746339 4.482032 5.979377 2.491989 4.193429 3.451231 4.588375 5.828244 6.642048 3.028481 6.449444 5.469288 6.644555 8.009916 3.823818 1.527816 7.986408 8.582098 5.995166 7.867943 4.322505 0.000000 1.452885 2.645664 7.155229 4.893184 10.225424 5.724355 8.473974 5.948852 7.031665 5.698178 8.865995 3.669927 4.371109 8.156950 5.714710 11.301785 10.420270 8.133927 7.041012 4.229052 2.404182 12.650443 9.786767 0.000000 7.956918 7.278648 2.119343 4.407838 2.706080 4.313759 1.111917 3.417246 2.784612 4.155302 2.204090 5.628953 5.529362 2.948274 5.255489 3.449091 3.990712 4.330419 5.297939 6.807395 6.899754 4.263046 4.169035 9.271184 0.000000 7.217413 7.054268 2.113423 4.102972 2.617604 3.112631 1.118584 2.760103 3.430238 4.435798 2.196610 4.990915 4.472165 4.193930 5.765244 3.949232 3.280243 5.549328 6.205733 5.534353 6.399354 4.721117 2.839813 8.626738 1.791283 0.000000 6.831238 6.723497 2.702286 4.024748 2.180899 3.165131 2.189292 2.921505 3.706837 4.435046 1.113384 4.760445 4.291908 4.535600 5.683413 3.249377 2.519307 5.728681 6.214038 5.288767 6.071304 4.571676 2.811115 8.187317 3.118434 2.580145 0.000000 7.717719 7.089650 2.785635 4.450572 2.181984 4.410446 2.191831 3.633734 3.234186 4.284611 1.109202 5.533289 5.464144 3.520061 5.303295 2.507990 3.297229 4.672904 5.439532 6.675482 6.715943 3.974637 4.075329 8.980388 2.540165 3.116779 1.772349 0.000000 8.059309 6.731511 2.890971 4.441391 4.605229 5.484258 3.050364 4.189135 2.169619 3.457341 3.732577 5.851434 6.324831 1.086406 3.964040 4.798572 6.011892 2.166450 3.441007 7.776184 6.769134 5.760441 6.406047 9.149079 2.428791 4.008383 4.532532 3.289223 0.000000 4.399364 2.256478 4.506851 2.901913 7.964322 5.201364 5.928626 4.238559 3.473804 2.165059 6.508184 3.403593 4.782643 3.974206 1.096719 8.638842 8.828102 3.454553 2.188964 5.975986 3.077159 9.974459 8.709416 4.892789 6.251548 6.585608 6.399292 6.194955 5.060603 0.000000 10.125908 9.733996 5.331402 7.099301 2.186281 6.531356 4.235547 6.104753 5.940538 7.040021 2.913244 8.038383 7.691371 6.013034 8.034567 1.111668 2.706794 7.130990 8.051292 8.658466 9.268443 2.178037 4.191355 11.419127 4.338269 4.720391 3.402424 2.756494 5.461652 8.921815 0.000000 9.890279 9.201616 4.486260 6.498472 2.130772 6.306817 3.381212 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8.477990 5.962277 7.084505 5.761434 9.010754 3.713609 4.427186 8.236494 5.799312 11.490622 10.503168 8.242897 7.152155 4.336584 2.431925 12.809079 9.811730 0.000000 7.924025 7.224722 2.107234 4.354843 2.786218 4.202951 1.103044 3.377249 2.759856 4.114741 2.195819 5.567762 5.442585 2.930205 5.225088 3.499031 4.032188 4.330276 5.285086 6.712595 6.853897 4.325889 4.233199 9.252239 0.000000 7.119565 6.948085 2.098943 4.011478 2.680761 2.979484 1.102456 2.705909 3.388188 4.362723 2.173665 4.877479 4.342113 4.163631 5.699141 3.974284 3.312718 5.530057 6.165116 5.388330 6.289900 4.774944 2.906792 8.544705 1.781661 0.000000 6.949690 6.873484 2.694320 4.128016 2.145766 3.106539 2.172143 2.977982 3.801062 4.565087 1.109343 4.845750 4.298706 4.622427 5.846044 3.268100 2.507325 5.873413 6.385779 5.248977 6.192155 4.611531 2.837045 8.346897 3.091828 2.538250 0.000000 7.901273 7.303559 2.798626 4.596795 2.144224 4.371355 2.185860 3.704276 3.381351 4.474266 1.108512 5.667514 5.507054 3.661393 5.536715 2.517969 3.288130 4.882067 5.682946 6.684836 6.903397 3.989493 4.106850 9.207143 2.516286 3.086706 1.779128 0.000000 8.131769 6.760413 2.904359 4.459778 4.707698 5.441150 3.070599 4.191404 2.189188 3.478753 3.797383 5.879288 6.323521 1.094418 3.990631 4.909880 6.091562 2.187854 3.465857 7.787358 6.824007 5.854109 6.501449 9.230450 2.433943 4.006713 4.579177 3.361656 0.000000 4.506489 2.285305 4.486466 2.917783 8.105996 5.213374 5.924174 4.217600 3.469108 2.168000 6.666734 3.455930 4.828424 3.988525 1.092518 8.855188 8.957163 3.477133 2.206198 6.078484 3.161506 10.150799 8.801601 4.989172 6.212389 6.506741 6.568513 6.432987 5.082941 0.000000 10.349315 10.008716 5.401063 7.282251 2.166782 6.526512 4.305014 6.219473 6.123303 7.268542 2.965625 8.208666 7.760581 6.200990 8.322202 1.120200 2.733354 7.396997 8.356398 8.667242 9.500437 2.185885 4.240424 11.701293 4.399139 4.768039 3.463722 2.799075 5.589427 9.222177 0.000000 10.024689 9.374185 4.507961 6.599437 2.101909 6.231353 3.396971 5.620019 5.011318 6.324186 2.553676 7.737425 7.497836 4.818848 7.289386 1.106368 3.411626 6.015364 7.131699 8.620894 9.008864 2.161404 4.627000 11.351649 3.100730 4.052032 3.501330 2.205886 4.040498 8.285783 1.784489 0.000000 8.927131 9.181246 5.016023 6.503211 2.158180 5.016657 4.048030 5.275384 6.171371 7.014423 2.767823 7.031540 6.191639 6.818119 8.292554 2.893961 1.120692 8.116811 8.764141 6.734686 8.381664 3.776840 2.184441 10.343413 4.707058 4.024623 2.452080 3.366808 6.522196 9.012381 2.696914 3.782705 0.000000 10.130030 10.318352 5.644700 7.465494 2.104659 5.938232 4.351861 6.133080 6.825598 7.872189 3.410899 8.114215 7.249034 7.297164 9.170659 2.594566 1.104843 8.673739 9.506215 7.819478 9.532413 2.701832 2.164023 11.586607 4.705773 4.119941 3.582753 4.109416 6.787152 9.989010 2.806666 3.654709 1.785755 0.000000 8.480766 6.556554 4.710815 5.275994 7.122254 7.000251 5.380497 5.647545 3.407736 3.895545 6.064620 6.598900 7.489175 2.169326 3.455515 7.223608 8.476593 1.095338 2.179400 8.984929 7.074208 8.203467 8.863174 9.254443 4.891196 6.290758 6.655814 5.457240 2.509963 4.374972 7.747889 6.263745 8.773609 9.222697 0.000000 7.039492 4.812868 5.293595 4.725919 8.500331 6.926031 6.454623 5.667144 3.900136 3.402923 7.186492 5.705214 6.932406 3.454322 2.168792 8.886567 9.655258 2.178701 1.094971 8.324378 5.672789 10.059891 9.801168 7.492897 6.328541 7.253924 7.438638 6.681682 4.357915 2.539527 9.304864 8.063281 9.806761 10.566200 2.496908 0.000000 2.754289 4.603324 5.578806 4.184026 7.911356 3.260366 6.401168 4.229873 6.270386 5.555681 6.942013 2.979844 2.162062 7.663137 6.453359 9.310050 7.718883 8.320869 7.800602 1.104248 3.376025 10.389417 6.647436 3.970259 7.334929 6.012238 6.201934 7.576051 8.346197 6.263498 9.630826 9.480165 7.720583 8.694068 9.409571 8.590892 0.000000 2.781028 4.622504 5.578305 4.188073 7.566005 3.251497 6.381806 4.226811 6.268973 5.559056 6.545271 2.990012 2.163142 7.660712 6.459299 8.871016 7.291240 8.320993 7.804319 1.104498 3.395416 10.084763 6.441869 4.000470 7.414018 6.179030 5.628690 7.054907 8.341318 6.273178 8.993102 9.077243 7.043928 8.307693 9.408927 8.595938 1.767293 0.000000 4.068702 5.639691 5.108801 4.348777 6.629806 2.568454 5.589339 3.866856 6.112577 5.746799 5.847634 3.493026 2.130317 7.505099 6.892707 8.048038 6.208784 8.400602 8.138555 1.101459 4.388443 9.080570 5.105594 5.416828 6.622149 5.113158 5.001469 6.595464 8.009506 6.940841 8.295246 8.380921 6.148357 7.144156 9.467123 9.055995 1.799978 1.799860 0.000000 11.367266 10.963412 5.789077 8.026712 2.762204 7.193034 4.361642 6.836057 6.557091 7.922260 3.974480 9.075325 8.583788 6.439824 9.010110 2.182841 3.524994 7.729816 8.901316 9.538240 10.457186 1.104128 4.453509 12.778368 3.923647 4.439483 4.870358 4.258133 5.558451 10.016580 3.104747 2.519475 4.367804 3.139622 7.950721 9.871170 10.292820 10.175097 9.078923 0.000000 11.724783 11.574704 6.564989 8.659291 2.862785 7.518547 5.154132 7.400256 7.491885 8.750195 4.305153 9.547358 8.884079 7.569582 9.916492 2.209181 2.932530 8.884918 9.953678 9.652401 10.950646 1.104496 4.113410 13.160116 5.055499 5.158572 4.904524 4.638453 6.800304 10.859189 2.555128 3.099900 3.526055 2.139194 9.195259 10.950900 10.504063 10.172594 9.072125 1.787213 0.000000 12.252182 11.766808 6.749821 8.915205 3.474746 8.209964 5.431563 7.805874 7.378104 8.725085 4.627496 9.983128 9.554830 7.133749 9.720076 2.185910 4.148266 8.313144 9.512918 10.518885 11.318789 1.105960 5.453726 13.630704 5.059636 5.740833 5.443953 4.570380 6.232223 10.729270 2.517534 2.477691 4.619617 3.668329 8.427440 10.420794 11.376344 11.013565 10.089242 1.797027 1.782075 0.000000 8.711532 9.089518 4.641260 6.265415 2.791555 4.456984 3.501707 4.873653 5.998892 6.887271 3.442222 6.764938 5.767098 6.740686 8.268539 4.066122 2.186206 8.136885 8.800909 6.255046 8.204588 4.322139 1.104908 10.189902 4.019798 2.682158 3.493773 4.514750 6.422942 9.002290 4.690299 4.769674 3.106252 2.510082 8.839730 9.894321 6.930941 6.990415 5.526505 4.128745 4.094007 5.427626 0.000000 7.231660 7.738278 3.824941 5.043613 2.850482 3.065490 3.097061 3.695009 5.223288 5.861587 2.811047 5.374306 4.309269 6.209949 7.260100 4.294719 2.213492 7.531782 7.978920 4.771828 6.791838 5.095651 1.105448 8.706669 4.011339 2.494384 2.316927 3.865259 6.139812 7.878920 4.663587 4.896427 2.568036 3.105343 8.366418 9.065288 5.600294 5.378126 4.095182 5.148214 4.994291 6.146726 1.791975 0.000000 8.755119 9.451288 5.539973 6.817483 3.473205 4.761683 4.601853 5.476705 6.926755 7.632718 4.064934 7.064451 5.894358 7.805943 9.027368 4.648780 2.180895 9.165639 9.700077 6.067671 8.451611 5.049950 1.105949 10.216634 5.338627 3.956689 3.682043 5.059770 7.593901 9.654482 4.877215 5.532760 2.500017 2.488122 9.933822 10.788524 6.864036 6.594762 5.193669 5.209959 4.567553 6.090190 1.792097 1.782434 0.000000 2.133223 2.694904 7.387953 5.153693 10.764511 6.208579 8.741012 6.259469 7.183725 5.824515 9.433759 4.060734 4.910709 8.257217 5.710193 11.922050 11.032059 8.156126 7.004260 4.957707 2.725109 13.201139 10.313467 1.103285 9.424642 8.800322 8.869155 9.627110 9.276293 4.835351 12.215528 11.719576 10.964851 12.108200 9.129924 7.257805 4.447221 4.819393 6.032310 13.088846 13.603839 14.019373 10.591609 9.217300 10.780998 0.000000 2.054368 3.782605 7.908409 5.748676 10.877712 6.246610 9.140534 6.627657 7.963124 6.697144 9.620780 4.417050 4.846692 9.173702 6.840163 12.091528 10.913382 9.260670 8.210721 4.404792 3.315886 13.388084 10.131586 1.099472 9.974300 9.114106 8.881612 9.891936 10.135592 6.066701 12.274190 12.036228 10.720228 11.978680 10.289212 8.581385 3.926986 3.957089 5.409266 13.376247 13.662682 14.247043 10.534017 9.031448 10.428378 1.816096 0.000000 2.133495 2.690400 7.395393 5.155766 10.525926 6.213180 8.738805 6.263864 7.185319 5.824242 9.154825 4.063078 4.915144 8.257232 5.705901 11.593482 10.751151 8.153299 6.999248 4.962707 2.724351 12.977220 10.199164 1.103264 9.499103 8.930912 8.485548 9.227821 9.277224 4.828639 11.727726 11.405436 10.510090 11.849456 9.126369 7.250455 4.792399 4.479942 6.042351 13.013144 13.365323 13.739868 10.650527 9.099368 10.629138 1.795716 1.816191 0.000000 0.3552859 0.1333416 0.0996494 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= 275 275 275 275 275 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15447 LenP2D= 47400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1067.87566068244 -1067.82189537947 0.053765302973 -1068.21306100166 -0.391165622194 -1068.23221696185 -0.019155960187 -1068.34600187706 -0.113784915213 -1068.35570776697 -0.009705889910 -1068.35783375057 -0.002125983600 -1068.35806677145 -0.000233020881 -1068.35809127945 -0.000024507993 -1068.35811775335 -0.000026473900 -1068.35811727599 0.000000477354 -1068.35811831313 -0.000001037138 -1068.35811847317 -0.000000160041 -1068.35811849945 -0.000000026279 -1068.35811850168 -0.000000002233 -1068.35811850199 -0.000000000303 -1068.35811850198 0.000000000008 -1068.35811850200 -0.000000000018 -1068.35811850 18 1.063689292882e+03 -6.606319952668e+03 2.415253357513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69085499e-01 2.48448444e-01 -4.17549469e-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 46 47 48 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005157976 -0.018401600 -0.000064632 -0.022852484 0.068982040 0.002404733 -0.012825043 -0.003472924 -0.007930047 0.018548371 -0.004180623 0.004007203 0.000155067 0.006258281 -0.022262487 0.013981756 0.014440493 0.005120235 -0.006037181 -0.003504604 0.006801642 -0.021830195 0.000944154 -0.001111884 -0.006892918 -0.008631512 0.001409033 0.010495409 -0.009359550 0.000732503 0.001663289 -0.005126446 0.007468440 0.008921046 -0.000606618 0.002636624 -0.000935819 0.013167442 -0.001588059 0.009834890 -0.010483888 0.001114773 -0.014299284 -0.009720678 -0.004319054 -0.001465866 0.000267426 0.010424098 0.007852347 0.002473884 0.009707143 -0.002463621 0.015309500 0.000527095 0.000868370 0.013897960 0.001861957 -0.007799405 -0.017166810 -0.006845240 0.024250137 -0.050681032 -0.000498131 0.003762466 0.000926913 0.001481643 -0.003586709 -0.002889141 0.001060625 -0.001342336 -0.004490697 -0.000160916 -0.002640338 -0.003287853 -0.004144572 -0.000883992 0.008377600 -0.006626544 0.002157141 -0.000039241 0.003112382 0.003057505 -0.000307806 0.001655108 0.005302534 0.001444734 0.001549104 0.002924522 0.000013048 0.000465286 -0.000992728 -0.000824323 -0.003779111 0.000171811 -0.004496424 0.000045365 -0.001643478 0.001875164 -0.003664140 -0.005868226 0.001091197 -0.000040995 0.001697331 0.002839916 0.000641705 -0.002092478 0.002740695 -0.000158919 -0.000358492 -0.001688297 0.002544619 0.003598520 0.001272915 0.003040258 0.003812784 0.000500424 0.000616786 -0.002854798 0.001036448 0.003340530 0.002989528 -0.003789737 -0.002844272 0.005012070 0.004816673 -0.002856096 0.003432896 0.001225078 0.004033780 -0.004242642 0.000218771 -0.001595347 0.001569591 -0.006254294 -0.003023652 -0.005526294 0.002834278 0.001858305 -0.006892218 -0.000941604 -0.001805337 -0.004890812 0.003390668 -0.004341539 0.068982040 0.009886006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.37192201194 -1068.37194024934 -0.000018237394 -1068.37194021726 0.000000032078 -1068.37194030958 -0.000000092320 -1068.37194032488 -0.000000015298 -1068.37194033002 -0.000000005140 -1068.37194033039 -0.000000000372 -1068.37194033045 -0.000000000061 -1068.37194033041 0.000000000039 -1068.37194033 9 1.063203729346e+03 -6.580502008042e+03 2.402624940392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796956 -18.746430 -14.071655 -14.065332 -13.994266 -13.988732 -10.022773 -9.996290 -9.959087 -9.957893 -9.944683 -9.944123 -9.944073 -9.943829 -9.926467 -9.923285 -9.917996 -9.917508 -9.911821 -9.908490 -9.906668 -9.884792 -9.884756 -9.876585 -0.995507 -0.982623 -0.916147 -0.892701 -0.841703 -0.834078 -0.774451 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80.072349 80.072448 80.068831 105.848310 105.840366 1.063203729346D+03 PT16207.500S 2017-11-28T15:11:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287616 -0.259729 -0.176287 -0.343669 -0.089064 -0.080080 -0.420173 0.121085 0.253219 0.168945 -0.396750 0.077423 0.169916 -0.376210 -0.289874 -0.328135 -0.323156 -0.224260 -0.238501 -0.804333 0.181607 -0.691973 -0.712564 -0.499235 0.223255 0.266577 0.244136 0.229534 0.244440 0.309426 0.191616 0.204646 0.191121 0.204703 0.227860 0.231971 0.238202 0.273984 0.235667 0.231594 0.214388 0.213785 0.221983 0.252891 0.213928 0.239960 0.227086 0.236659 0.00000 -13.98873 -10.02277 -9.99629 -9.95909 -9.95789 -9.94468 -9.94412 -9.94407 -9.94383 -9.92647 -9.92328 -9.91800 -9.91751 -9.91182 -9.90849 -9.90667 -9.88479 -9.88476 -9.87659 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0.27951 0.06003 0.05654 -0.16051 0.02234 0.00006 0.15081 -0.12231 0.08488 -0.14843 0.00071 -0.02877 0.08630 -0.41065 0.36151 0.00266 -0.00155 0.02262 0.01051 -0.16655 -0.05565 -0.01612 -0.01660 -0.00695 0.01311 -0.00071 0.01424 0.01752 0.01188 -0.01885 -0.01506 -0.00830 -0.00380 0.01048 0.00151 -0.00631 0.00281 0.06051 -0.00648 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13240 0.85929 0.94991 0.90182 1.00015 1.15246 1.26089 0.19980 0.35776 0.46847 1.13250 0.85920 0.96920 0.87147 1.24712 1.07380 1.06078 0.41290 0.26037 0.40741 1.15909 0.83109 0.81537 0.73202 0.98331 0.96516 1.16154 0.09214 0.02404 0.40312 1.15916 0.83097 0.82752 0.72888 0.99430 0.99063 1.11818 0.14991 0.13160 0.40494 1.15934 0.83100 0.82365 0.74328 0.89248 0.90176 1.22918 0.04755 0.02678 0.43136 1.15978 0.83027 0.88279 0.77087 1.01221 0.98566 0.92052 0.10388 0.12185 0.29950 1.17435 0.81409 0.73888 0.65585 0.74491 0.96814 0.91924 0.06711 0.21092 0.11632 1.17426 0.81416 0.77902 0.21974 0.81283 0.89250 0.87856 0.06202 0.07883 0.17880 1.17431 0.81395 0.76021 0.33885 0.88971 0.86177 0.84890 -0.05072 -0.09381 0.20376 1.17428 0.81398 0.75875 0.31499 0.92113 0.82633 0.85935 -0.02781 -0.01505 0.19811 1.17434 0.81421 0.73384 0.63513 0.81502 0.93668 0.87998 0.06083 0.22768 0.11982 1.17420 0.81411 0.74550 0.33406 0.86610 0.83057 0.93186 -0.01653 -0.03186 0.23252 1.17445 0.81395 0.76756 0.39733 0.82870 0.92789 0.78128 -0.01386 -0.03960 0.20052 1.17431 0.81412 0.74604 0.53632 0.93716 0.89624 0.80294 0.17815 0.02939 0.25206 1.17436 0.81403 0.75332 0.55161 0.96186 0.89471 0.76724 0.18487 -0.02403 0.21820 1.17437 0.81426 0.73567 0.61288 0.84210 0.86585 0.90863 0.05578 0.14155 0.17504 1.17436 0.81424 0.73462 0.61535 0.93077 0.79004 0.89923 0.16056 0.03840 0.16793 1.17441 0.81416 0.75405 0.53353 0.90692 0.92584 0.77018 -0.01065 0.11199 0.24368 1.17439 0.81416 0.75156 0.54506 0.90983 0.92357 0.77518 0.01460 0.08437 0.24382 1.17417 0.81432 0.72653 0.70513 0.94521 0.86786 0.92975 0.20240 0.17917 0.21844 1.17455 0.81377 0.79546 0.25612 0.89211 0.81214 0.76231 0.08328 0.07027 0.17567 1.17426 0.81435 0.72691 0.67590 0.87666 0.91678 0.91130 0.14510 0.22357 0.20828 1.17424 0.81432 0.72436 0.69643 0.91589 0.88963 0.90462 0.20771 0.17419 0.19758 1.17437 0.81431 0.75130 0.66670 0.68097 0.97638 0.97091 0.06429 0.19572 0.20398 0.51370 0.26570 0.51129 0.22167 0.51377 0.24268 0.51541 0.26197 0.51456 0.24660 0.50446 0.18538 0.51238 0.30174 0.51791 0.27732 0.51209 0.30194 0.51858 0.27686 0.51550 0.25865 0.51496 0.25643 0.50584 0.25484 0.50591 0.25642 0.50816 0.25132 0.50869 0.26651 0.51250 0.27578 0.50938 0.28147 0.50929 0.27419 0.50989 0.23684 0.50940 0.28249 0.51018 0.25023 0.51351 0.25805 0.51017 0.25034 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 46 47 48 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.282951 -0.294756 -0.166872 -0.336085 -0.086390 -0.087340 -0.409806 0.109275 0.253059 0.175934 -0.397516 0.119472 0.161768 -0.366747 -0.296167 -0.326127 -0.325504 -0.224096 -0.236548 -0.762983 0.164323 -0.673102 -0.698968 -0.498931 0.220598 0.267042 0.243550 0.222620 0.238843 0.310163 0.185880 0.204776 0.185965 0.204563 0.225855 0.228612 0.239316 0.237664 0.240519 0.224795 0.211721 0.209150 0.216519 0.253273 0.208108 0.239597 0.228439 0.239493 0.00000 7.85011862e-01 1.77563921e-01 -3.02080013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9953 0.4513 -0.7678 2.1851 -124.4465 -136.3942 -144.9054 10.5463 0.7024 3.9032 10.8022 -1.1455 -9.6567 10.5463 0.7024 3.9032 -110.5771 26.1893 -23.4736 -22.2568 -46.4677 -38.3857 -20.6615 -11.2258 1.2211 1.0010 -9036.0866 -3418.8431 -523.7146 357.6783 79.5119 27.1006 -262.9889 70.4436 -374.9810 -2147.9216 -1727.3000 -733.5410 -61.2299 22.6958 34.0035 0 -1068.3719403 3.364E-9 1.062E-5 8.0311823,-0.8516792,-7.1795031,7.8408806,0.5222294,2.9019305 C01[X(C18H24N4O2)] 0.7850119 0.1775639 -0.30208 @ -0.000005065 -0.000001069 0.000005998 0.000002064 -0.000005118 -0.000005575 -0.000019770 -0.000011528 0.000046852 -0.000009233 -0.000006468 -0.000018135 -0.000010005 -0.000010283 -0.000043530 -0.000003057 0.000008775 -0.000003699 -0.000008790 0.000014282 -0.000006495 0.000023102 -0.000003609 -0.000009827 0.000008056 -0.000001738 -0.000035766 -0.000004386 -0.000003002 0.000022378 0.000043282 -0.000005962 0.000017899 0.000012827 0.000009566 0.000008081 -0.000012139 -0.000001916 -0.000004556 0.000004334 0.000000403 0.000001201 -0.000004434 0.000003176 0.000007067 -0.000014771 -0.000007599 0.000022034 -0.000003995 0.000028350 0.000005061 0.000003549 -0.000000741 0.000006918 -0.000000957 0.000001648 0.000002040 -0.000026686 0.000007288 0.000019987 -0.000004618 0.000008512 -0.000002366 0.000004614 0.000004900 -0.000000173 0.000008795 -0.000009599 -0.000002763 0.000000529 0.000005945 -0.000013095 -0.000003411 -0.000007273 0.000007882 0.000006405 -0.000008090 -0.000004141 -0.000000665 -0.000000788 0.000003647 -0.000004149 0.000000021 -0.000008067 0.000002197 -0.000002145 0.000004306 0.000003085 -0.000001165 0.000003056 0.000004635 0.000002748 0.000000965 -0.000001267 0.000000003 -0.000000247 0.000001580 -0.000003657 0.000002805 -0.000000923 -0.000000092 -0.000004777 0.000001392 -0.000000725 0.000007752 0.000002150 0.000000835 0.000005273 0.000012187 0.000002140 -0.000002942 0.000014891 0.000000225 -0.000011517 -0.000000553 -0.000007460 -0.000016851 0.000000596 -0.000004182 0.000002158 -0.000000958 -0.000003236 -0.000001300 -0.000001113 -0.000001947 0.000001922 -0.000005574 0.000001682 -0.000001303 -0.000005293 0.000004638 -0.000002672 -0.000006642 -0.000002063 -0.000004744 -0.000000183 -0.000002291 0.000001905 -0.000001032 0.000002674 -0.000004305 -0.000000601 0.000005931 0.000001660 304.2181999999998 AuxInfo=1/0/N:22,23,20,24,16,17,18,19,14,15,11,7,13,9,10,12,21,8,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:48OO1NNNN2CC3C3C3CC3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s6;s3;s4s9;s5s7;s4;s6s12;s9;s10;s5;s5;s14;s15s18;s13;s1s2s12;s16;s17;s1;s7;s7;s11;s11;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000218995 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:22,23,20,24,16,17,18,19,14,15,11,7,13,9,10,12,21,8,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:48OO1NNNN2CC3C3C3CC3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s6;s3;s4s9;s5s7;s4;s6s12;s9;s10;s5;s5;s14;s15s18;s13;s1s2s12;s16;s17;s1;s7;s7;s11;s11;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5940.inp" -scrdir="/scratch/" chk=000218995-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 000218995 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000242 0.000049 0.099648 0.024921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2046.3014316792 288 672 288 88 88 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 48 48 48 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 0 0 0 304.2181999999998 AuxInfo=1/0/N:22,23,20,24,16,17,18,19,14,15,11,7,13,9,10,12,21,8,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:48OO1NNNN2CC3C3C3CC3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s6;s3;s4s9;s5s7;s4;s6s12;s9;s10;s5;s5;s14;s15s18;s13;s1s2s12;s16;s17;s1;s7;s7;s11;s11;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340805 0.000000 5.854195 5.190469 0.000000 3.708241 2.965599 2.269327 0.000000 8.910211 8.716371 3.802357 5.813023 0.000000 4.313318 4.737140 2.541129 2.304447 4.780059 0.000000 7.100538 6.634834 1.470897 3.681384 2.493289 3.196909 0.000000 4.583311 4.302437 1.383422 1.394329 4.569223 1.353151 2.518930 0.000000 5.947907 4.729023 1.415944 2.272073 4.838310 3.602160 2.602617 2.254871 0.000000 4.743432 3.306262 2.319725 1.414497 5.988023 3.523203 3.758365 2.287555 1.440547 0.000000 7.626736 7.292824 2.515076 4.429470 1.479984 3.712676 1.553938 3.283560 3.516219 4.578261 0.000000 2.362746 2.421963 3.491481 1.422273 6.703993 2.339635 4.764788 2.248896 3.693409 2.705353 5.384273 0.000000 2.948308 3.781815 3.549739 2.256941 6.129534 1.402961 4.488588 2.169147 4.250922 3.670472 4.986477 1.427580 0.000000 7.203015 5.711114 2.565195 3.614896 5.211639 4.970361 3.252808 3.638705 1.408248 2.477788 4.063239 5.031871 5.658417 0.000000 5.094026 3.103274 3.654164 2.587591 7.221145 4.849592 5.033572 3.675382 2.482930 1.406028 5.810681 3.546305 4.766245 2.896241 0.000000 10.112188 9.714119 4.810353 6.874141 1.486682 6.130570 3.561232 5.754021 5.568452 6.817780 2.495751 7.878301 7.441407 5.605844 7.906371 0.000000 9.052383 9.231336 4.676929 6.404347 1.486728 4.892939 3.492693 5.085427 5.890764 6.860862 2.483773 7.033692 6.193156 6.481586 8.173967 2.493969 0.000000 7.417869 5.567526 3.783846 4.182521 6.578388 5.964231 4.645732 4.612017 2.412618 2.800404 5.395694 5.504442 6.403418 1.413436 2.473136 6.876725 7.847933 0.000000 6.503279 4.439993 4.199681 3.789813 7.451907 5.914781 5.368434 4.625788 2.805366 2.407632 6.129962 4.903120 6.036064 2.472314 1.413502 7.908219 8.588126 1.421317 0.000000 2.968867 4.606819 4.954484 3.729604 7.045546 2.515984 5.710097 3.600321 5.744282 5.142772 6.068321 2.635510 1.499805 7.152473 6.157161 8.418297 6.818208 7.896978 7.473605 0.000000 1.408368 1.265628 4.767241 2.515889 8.095706 3.763310 6.123145 3.637999 4.661872 3.382893 6.733391 1.447716 2.634743 5.858214 3.688947 9.213677 8.444022 6.015009 5.100260 3.344115 0.000000 11.402068 11.045461 5.974619 8.141391 2.529194 7.267852 4.589522 6.957416 6.755879 8.076143 3.822680 9.148864 8.634626 6.685927 9.167292 1.541652 3.153541 7.960913 9.092651 9.550389 10.521758 0.000000 8.336272 8.791949 4.546411 6.025560 2.530076 4.140412 3.520532 4.650168 5.919660 6.722537 3.063852 6.448486 5.409239 6.742676 8.110842 3.849018 1.541221 8.117194 8.709486 5.843759 7.875313 4.380563 0.000000 1.479494 2.712849 7.169232 4.940255 10.330709 5.784055 8.477990 5.962277 7.084504 5.761434 9.010754 3.713609 4.427186 8.236494 5.799312 11.490622 10.503169 8.242896 7.152155 4.336584 2.431925 12.809079 9.811730 0.000000 7.924024 7.224722 2.107234 4.354842 2.786218 4.202951 1.103044 3.377249 2.759856 4.114741 2.195819 5.567761 5.442586 2.930206 5.225087 3.499031 4.032188 4.330276 5.285086 6.712594 6.853896 4.325890 4.233199 9.252238 0.000000 7.119565 6.948085 2.098943 4.011478 2.680761 2.979484 1.102457 2.705909 3.388188 4.362723 2.173665 4.877479 4.342114 4.163632 5.699141 3.974284 3.312717 5.530058 6.165117 5.388330 6.289900 4.774943 2.906791 8.544705 1.781661 0.000000 6.949690 6.873484 2.694320 4.128016 2.145766 3.106539 2.172143 2.977982 3.801062 4.565087 1.109343 4.845749 4.298706 4.622427 5.846044 3.268100 2.507325 5.873413 6.385779 5.248977 6.192155 4.611530 2.837045 8.346897 3.091827 2.538250 0.000000 7.901272 7.303559 2.798626 4.596795 2.144225 4.371355 2.185860 3.704276 3.381351 4.474266 1.108512 5.667514 5.507054 3.661392 5.536714 2.517970 3.288131 4.882066 5.682947 6.684836 6.903397 3.989493 4.106850 9.207143 2.516286 3.086706 1.779128 0.000000 8.131768 6.760413 2.904360 4.459778 4.707698 5.441150 3.070598 4.191404 2.189188 3.478753 3.797383 5.879288 6.323521 1.094418 3.990631 4.909880 6.091561 2.187854 3.465857 7.787358 6.824006 5.854109 6.501449 9.230450 2.433943 4.006713 4.579176 3.361655 0.000000 4.506489 2.285305 4.486466 2.917783 8.105996 5.213374 5.924174 4.217600 3.469107 2.168000 6.666734 3.455930 4.828424 3.988524 1.092518 8.855188 8.957163 3.477133 2.206198 6.078484 3.161506 10.150799 8.801602 4.989172 6.212389 6.506741 6.568513 6.432986 5.082941 0.000000 10.349315 10.008716 5.401063 7.282251 2.166781 6.526512 4.305015 6.219473 6.123303 7.268542 2.965624 8.208666 7.760582 6.200989 8.322202 1.120200 2.733354 7.396997 8.356399 8.667242 9.500437 2.185885 4.240424 11.701293 4.399138 4.768039 3.463722 2.799075 5.589427 9.222177 0.000000 10.024688 9.374184 4.507961 6.599436 2.101908 6.231353 3.396971 5.620019 5.011318 6.324186 2.553675 7.737424 7.497836 4.818848 7.289386 1.106368 3.411626 6.015364 7.131699 8.620894 9.008863 2.161405 4.627000 11.351649 3.100730 4.052032 3.501329 2.205886 4.040498 8.285783 1.784488 0.000000 8.927131 9.181246 5.016023 6.503211 2.158180 5.016658 4.048031 5.275385 6.171371 7.014423 2.767823 7.031540 6.191639 6.818119 8.292554 2.893962 1.120692 8.116811 8.764142 6.734686 8.381664 3.776839 2.184441 10.343413 4.707058 4.024622 2.452080 3.366809 6.522195 9.012381 2.696913 3.782705 0.000000 10.130029 10.318352 5.644700 7.465494 2.104659 5.938232 4.351861 6.133080 6.825598 7.872189 3.410899 8.114215 7.249034 7.297164 9.170659 2.594567 1.104843 8.673739 9.506216 7.819478 9.532413 2.701832 2.164023 11.586607 4.705773 4.119940 3.582753 4.109417 6.787151 9.989010 2.806667 3.654709 1.785755 0.000000 8.480766 6.556554 4.710815 5.275994 7.122255 7.000251 5.380497 5.647544 3.407736 3.895545 6.064620 6.598900 7.489176 2.169325 3.455515 7.223608 8.476593 1.095338 2.179400 8.984928 7.074207 8.203468 8.863174 9.254442 4.891196 6.290759 6.655813 5.457239 2.509963 4.374971 7.747889 6.263745 8.773609 9.222697 0.000000 7.039492 4.812868 5.293596 4.725919 8.500332 6.926031 6.454623 5.667145 3.900137 3.402923 7.186493 5.705214 6.932406 3.454322 2.168792 8.886567 9.655259 2.178701 1.094971 8.324378 5.672788 10.059892 9.801169 7.492897 6.328541 7.253925 7.438638 6.681681 4.357916 2.539527 9.304864 8.063281 9.806762 10.566200 2.496908 0.000000 2.754290 4.603324 5.578805 4.184026 7.911356 3.260365 6.401168 4.229873 6.270386 5.555681 6.942013 2.979844 2.162061 7.663137 6.453359 9.310050 7.718883 8.320869 7.800602 1.104248 3.376026 10.389417 6.647436 3.970260 7.334929 6.012238 6.201934 7.576051 8.346197 6.263499 9.630826 9.480164 7.720583 8.694067 9.409572 8.590893 0.000000 2.781029 4.622504 5.578305 4.188073 7.566005 3.251497 6.381806 4.226811 6.268973 5.559056 6.545271 2.990012 2.163142 7.660712 6.459299 8.871016 7.291240 8.320993 7.804320 1.104498 3.395417 10.084763 6.441869 4.000471 7.414018 6.179030 5.628690 7.054907 8.341318 6.273179 8.993102 9.077243 7.043928 8.307693 9.408927 8.595939 1.767293 0.000000 4.068702 5.639691 5.108801 4.348777 6.629806 2.568454 5.589339 3.866856 6.112577 5.746800 5.847635 3.493026 2.130317 7.505099 6.892707 8.048039 6.208784 8.400602 8.138556 1.101459 4.388443 9.080570 5.105594 5.416828 6.622149 5.113158 5.001470 6.595464 8.009506 6.940842 8.295246 8.380921 6.148357 7.144156 9.467123 9.055996 1.799977 1.799859 0.000000 11.367266 10.963411 5.789077 8.026711 2.762204 7.193035 4.361642 6.836057 6.557091 7.922261 3.974480 9.075325 8.583788 6.439825 9.010110 2.182841 3.524994 7.729817 8.901317 9.538240 10.457186 1.104128 4.453509 12.778368 3.923648 4.439483 4.870358 4.258134 5.558451 10.016581 3.104747 2.519476 4.367804 3.139622 7.950721 9.871171 10.292820 10.175097 9.078923 0.000000 11.724782 11.574704 6.564988 8.659290 2.862784 7.518547 5.154132 7.400256 7.491885 8.750195 4.305153 9.547357 8.884079 7.569582 9.916491 2.209181 2.932530 8.884918 9.953679 9.652401 10.950645 1.104496 4.113410 13.160116 5.055499 5.158571 4.904524 4.638453 6.800304 10.859188 2.555128 3.099900 3.526054 2.139193 9.195258 10.950900 10.504062 10.172593 9.072125 1.787213 0.000000 12.252181 11.766808 6.749821 8.915204 3.474745 8.209964 5.431563 7.805874 7.378104 8.725085 4.627496 9.983128 9.554830 7.133749 9.720076 2.185909 4.148265 8.313144 9.512919 10.518885 11.318788 1.105960 5.453726 13.630704 5.059636 5.740833 5.443952 4.570380 6.232223 10.729270 2.517534 2.477691 4.619616 3.668328 8.427441 10.420794 11.376343 11.013565 10.089242 1.797027 1.782075 0.000000 8.711532 9.089518 4.641260 6.265415 2.791555 4.456984 3.501707 4.873653 5.998892 6.887272 3.442222 6.764937 5.767098 6.740686 8.268538 4.066122 2.186205 8.136885 8.800910 6.255047 8.204587 4.322139 1.104908 10.189902 4.019798 2.682157 3.493772 4.514750 6.422942 9.002290 4.690299 4.769674 3.106252 2.510082 8.839730 9.894321 6.930940 6.990414 5.526505 4.128745 4.094006 5.427626 0.000000 7.231660 7.738277 3.824940 5.043613 2.850482 3.065491 3.097061 3.695009 5.223288 5.861587 2.811047 5.374306 4.309269 6.209949 7.260100 4.294720 2.213491 7.531782 7.978921 4.771828 6.791838 5.095651 1.105448 8.706669 4.011339 2.494384 2.316926 3.865259 6.139812 7.878920 4.663586 4.896427 2.568037 3.105343 8.366418 9.065288 5.600293 5.378126 4.095182 5.148214 4.994291 6.146726 1.791975 0.000000 8.755118 9.451287 5.539973 6.817483 3.473205 4.761683 4.601853 5.476705 6.926755 7.632718 4.064935 7.064451 5.894358 7.805944 9.027367 4.648781 2.180895 9.165639 9.700078 6.067671 8.451611 5.049950 1.105949 10.216633 5.338627 3.956689 3.682042 5.059770 7.593901 9.654481 4.877215 5.532760 2.500017 2.488122 9.933822 10.788524 6.864035 6.594761 5.193669 5.209959 4.567553 6.090190 1.792098 1.782434 0.000000 2.133223 2.694904 7.387953 5.153694 10.764512 6.208579 8.741012 6.259470 7.183725 5.824515 9.433759 4.060734 4.910709 8.257217 5.710194 11.922050 11.032059 8.156126 7.004261 4.957707 2.725109 13.201140 10.313467 1.103284 9.424642 8.800322 8.869156 9.627110 9.276293 4.835352 12.215528 11.719576 10.964851 12.108201 9.129924 7.257805 4.447222 4.819393 6.032310 13.088847 13.603839 14.019373 10.591609 9.217300 10.780997 0.000000 2.054368 3.782605 7.908409 5.748676 10.877712 6.246609 9.140533 6.627656 7.963123 6.697143 9.620779 4.417049 4.846691 9.173702 6.840163 12.091528 10.913382 9.260669 8.210721 4.404791 3.315886 13.388083 10.131586 1.099472 9.974299 9.114106 8.881612 9.891935 10.135592 6.066702 12.274190 12.036227 10.720228 11.978679 10.289212 8.581385 3.926986 3.957088 5.409266 13.376247 13.662681 14.247042 10.534016 9.031447 10.428377 1.816096 0.000000 2.133496 2.690400 7.395393 5.155766 10.525927 6.213179 8.738805 6.263864 7.185319 5.824241 9.154825 4.063078 4.915144 8.257232 5.705900 11.593482 10.751151 8.153298 6.999247 4.962706 2.724351 12.977220 10.199164 1.103264 9.499103 8.930912 8.485548 9.227820 9.277224 4.828639 11.727725 11.405436 10.510091 11.849456 9.126369 7.250455 4.792400 4.479942 6.042351 13.013144 13.365322 13.739868 10.650527 9.099368 10.629138 1.795716 1.816192 0.000000 C18H24N4O2 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 0 0 0 304.2181999999998 AuxInfo=1/0/N:22,23,20,24,16,17,18,19,14,15,11,7,13,9,10,12,21,8,6,5,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:48OO1NNNN2CC3C3C3CC3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s6;s3;s4s9;s5s7;s4;s6s12;s9;s10;s5;s5;s14;s15s18;s13;s1s2s12;s16;s17;s1;s7;s7;s11;s11;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3552859 0.1333416 0.0996494 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= 18528 NPrTT= 94104 LenC2= 15447 LenP2D= 47400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1067.90585438068 -1067.81556993941 0.090284441274 -1068.20828388870 -0.392713949291 -1068.04146998306 0.166813905637 -1068.32341164916 -0.281941666096 -1068.36876436565 -0.045352716497 -1068.37094321849 -0.002178852834 -1068.37173241217 -0.000789193684 -1068.37177740570 -0.000044993525 -1068.37178319142 -0.000005785724 -1068.37187292637 -0.000089734955 -1068.37187991702 -0.000006990644 -1068.37187659143 0.000003325586 -1068.37188068493 -0.000004093497 -1068.37188083228 -0.000000147346 -1068.37188083717 -0.000000004896 -1068.37188083738 -0.000000000210 -1068.37188083746 -0.000000000078 -1068.37188083747 -0.000000000014 -1068.37188084 19 1.063203967094e+03 -6.580502687236e+03 2.402625407625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.99D+02 1.58D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.58D+02 3.33D+00. 144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.09D-01 6.84D-02. 144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 3.20D-04 1.13D-03. 87 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 5.13D-08 1.67D-05. 12 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.95D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.25D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.223 -14.440 293.048 14.273 5.923 131.133 523.055 7.624 557.599 47.629 21.305 218.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8144.100S 2017-11-28T15:50:58.000+01:00 -18.79695 -18.74644 -14.07165 -14.06533 -13.99425 -13.98871 -10.02277 -9.99628 -9.95908 -9.95788 -9.94467 -9.94412 -9.94407 -9.94383 -9.92647 -9.92329 -9.91799 -9.91751 -9.91182 -9.90849 -9.90667 -9.88478 -9.88476 -9.87658 -0.99551 -0.98262 -0.91615 -0.89270 -0.84170 -0.83407 -0.77445 -0.72833 -0.70340 -0.68697 -0.68619 -0.67700 -0.65652 -0.64917 -0.63123 -0.58968 -0.57959 -0.56788 -0.56007 -0.53298 -0.53215 -0.50958 -0.50643 -0.47868 -0.47041 -0.45357 -0.44576 -0.43798 -0.43116 -0.42169 -0.41266 -0.40615 -0.40258 -0.40060 -0.39881 -0.38972 -0.38381 -0.37550 -0.37300 -0.36600 -0.36012 -0.35745 -0.34719 -0.33989 -0.33657 -0.33549 -0.32991 -0.32910 -0.32175 -0.31496 -0.30865 -0.30539 -0.30094 -0.29613 -0.29287 -0.28543 -0.27046 -0.24651 -0.23790 -0.23048 -0.21719 -0.20214 -0.18380 -0.16141 -0.06766 -0.03825 -0.02790 0.02153 0.04554 0.05716 0.06518 0.07072 0.07983 0.08824 0.09632 0.09759 0.10029 0.10729 0.10994 0.11217 0.12158 0.12304 0.12668 0.13018 0.13475 0.13737 0.14377 0.14657 0.14864 0.15183 0.15385 0.16107 0.16898 0.17461 0.17588 0.17784 0.17935 0.18383 0.19081 0.19218 0.19496 0.19763 0.19874 0.20282 0.20547 0.20775 0.21552 0.22041 0.22880 0.23192 0.23589 0.24007 0.24398 0.25548 0.25993 0.26003 0.27019 0.27570 0.27783 0.28412 0.29133 0.29282 0.29636 0.29790 0.30444 0.30546 0.30812 0.31331 0.32228 0.32302 0.33205 0.33458 0.34321 0.34719 0.35264 0.35934 0.36225 0.36969 0.37466 0.37973 0.38379 0.38608 0.39469 0.39938 0.40065 0.40767 0.41429 0.41804 0.42319 0.42672 0.43518 0.43777 0.45027 0.46555 0.46614 0.47286 0.48728 0.49150 0.49893 0.50819 0.51091 0.51630 0.52255 0.54356 0.55629 0.57695 0.57761 0.59387 0.61018 0.61758 0.62572 0.63297 0.64198 0.66483 0.67148 0.69721 0.71817 0.72487 0.73081 0.73801 0.75963 0.76759 0.81175 0.82021 0.82824 0.84611 0.84969 0.86786 0.87678 0.87795 0.89052 0.90620 0.91175 0.91871 0.93610 0.94439 0.94621 0.96310 0.97086 0.98137 0.98265 1.00444 1.02345 1.03189 1.04630 1.04773 1.05584 1.05876 1.07612 1.08774 1.09054 1.09322 1.09757 1.09963 1.11552 1.12229 1.12826 1.13587 1.15440 1.16580 1.17402 1.17789 1.20754 1.22795 1.25182 1.26148 1.27674 1.29346 1.30775 1.33398 1.36044 1.38062 1.42588 1.46798 1.48506 1.51090 1.55663 1.57151 1.70815 1.77059 22.29630 22.38193 22.47255 22.49866 22.51421 22.53253 22.55747 22.56214 22.58139 22.59326 22.62982 22.64459 22.65187 22.65468 22.66201 22.67419 22.70041 22.77249 31.48477 31.53399 31.54800 31.58277 41.52273 41.57196 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 46 47 48 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.282977 -0.294731 -0.167148 -0.336213 -0.086419 -0.087404 -0.409658 0.109509 0.253470 0.175918 -0.397523 0.119326 0.161893 -0.366868 -0.296169 -0.326186 -0.325471 -0.224120 -0.236491 -0.762973 0.164356 -0.673038 -0.698968 -0.498989 0.220549 0.267015 0.243532 0.222601 0.238833 0.310180 0.185908 0.204776 0.185950 0.204548 0.225866 0.228589 0.239289 0.237647 0.240510 0.224769 0.211712 0.209147 0.216517 0.253267 0.208109 0.239602 0.228458 0.239501 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 23 24 O O N N N N C C C C C C C C C C C C C C C C C C -0.282977 -0.294731 -0.167148 -0.336213 -0.086419 -0.087404 0.077906 0.109509 0.253470 0.175918 0.068610 0.119326 0.161893 -0.128035 0.014011 0.064497 0.065028 0.001746 -0.007902 -0.045527 0.164356 -0.027411 -0.021076 0.208573 0.00000 -7.86083447e-01 1.19412502e-01 3.27176815e-01 3.09222591e+02 -1.44402916e+01 2.93048414e+02 1.42725524e+01 5.92295018e+00 1.31133240e+02 -7.9595 -4.2678 -0.0009 -0.0004 0.0004 2.0697 13.6033 19.7818 25.7424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8943 19.6127 25.4880 31.4333 59.3179 63.0306 70.5591 81.2202 103.1751 104.4349 110.5993 119.2214 137.5415 147.2038 171.1300 205.5867 214.8583 223.2896 240.0473 253.2540 275.0656 281.2615 287.5988 304.2482 321.8641 333.9043 345.9074 376.6997 398.3869 438.6963 439.8329 459.3560 487.9489 501.8278 566.1073 580.5520 629.9561 632.3183 664.7834 685.9198 702.4660 718.1807 735.8490 738.1486 742.7529 755.7977 768.6621 781.7470 797.7268 803.9333 860.3411 871.2810 917.3567 930.7728 947.2757 970.4620 987.9791 988.6704 992.0005 1015.0884 1032.0380 1042.7888 1054.5828 1067.1012 1072.5034 1072.9078 1082.1793 1090.4214 1112.8945 1122.9496 1137.5334 1145.3391 1152.0560 1177.7999 1207.2148 1213.5984 1242.6793 1252.0320 1273.0805 1287.8476 1288.5283 1308.8039 1316.4002 1330.7254 1344.0830 1355.7460 1364.9252 1381.1623 1384.0082 1388.4968 1392.9570 1396.2330 1397.4508 1413.2559 1427.7493 1450.8591 1455.9653 1457.1971 1462.6037 1464.3906 1466.3398 1466.8355 1471.2446 1472.8429 1477.0692 1479.7688 1485.7867 1489.9110 1490.9135 1498.6257 1571.7373 1595.6473 1618.6854 1628.8796 2847.1041 2855.9658 2956.5969 2977.9972 2985.1956 2995.5949 3000.4144 3011.2363 3022.2911 3035.5005 3036.5111 3073.8790 3074.3504 3079.0095 3083.9512 3091.5678 3100.3522 3101.5866 3114.8976 3135.6003 3141.9317 3150.9279 3166.1266 3186.0229 3.5698 4.0721 3.3050 4.1664 2.3129 3.6351 3.7532 1.0945 1.8055 2.2611 3.8888 1.7937 2.1240 3.3517 3.6433 3.8043 5.1371 1.7558 1.5125 2.8471 3.4244 2.9257 1.8141 2.4432 4.8947 6.0206 4.2113 3.1865 3.9837 3.9733 4.3379 2.8873 3.0810 5.6142 4.3614 5.0821 5.9712 5.4958 4.2284 6.1319 7.9114 9.4107 6.0550 4.1691 2.6265 1.3617 1.8795 1.9435 1.1920 1.3133 1.3532 4.4837 1.9685 5.9440 1.3466 4.9285 1.2891 2.4416 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