Gaussian 09 GINC-KIMIK2035 CBGUSER 000216118 EM64L-G09RevD.01 22-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 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,16,18,17,19,22,23,10,12,11,13,20,21,15,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:50OO1NCCCC3C3C3C3C3C3C3CCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s3s14;s10;s11;s12;s13;s3;s3;s20;s21s22;s16s18;s17s19;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26396.inp" -scrdir="/scratch/" chk=000216118.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 000216118 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 0 0 0 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 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 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 R51 R52 R53 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 9 14 9 15 20 21 5 6 7 8 6 9 26 27 28 10 12 11 13 16 29 17 30 18 31 19 32 15 33 34 35 36 24 37 25 38 24 39 25 40 22 41 42 23 43 44 23 45 46 47 48 49 50 1.3773 1.4633 1.2086 1.4978 1.5025 1.5025 1.5426 1.521 1.4976 1.4989 1.5175 1.49 1.1017 1.089 1.0931 1.4015 1.4033 1.402 1.4025 1.3982 1.0885 1.3976 1.0894 1.3967 1.09 1.3973 1.0886 1.5332 1.1028 1.1062 1.1108 1.1135 1.3982 1.0889 1.3986 1.0889 1.3992 1.0888 1.3988 1.0889 1.5443 1.1105 1.1099 1.5457 1.1114 1.1034 1.5399 1.1043 1.1009 1.1014 1.1016 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 9 15 15 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 27 4 4 10 4 4 11 1 1 2 7 7 16 8 8 17 7 7 18 8 8 19 1 1 1 15 15 33 3 3 3 14 14 35 10 10 24 11 11 25 12 12 24 13 13 25 3 3 3 22 22 41 3 3 3 23 23 43 20 20 20 23 23 45 21 21 21 22 22 47 16 16 18 17 17 19 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 14 20 21 21 7 8 7 8 8 9 26 9 26 26 27 28 27 28 28 10 12 12 11 13 13 2 5 5 16 29 29 17 30 30 18 31 31 19 32 32 15 33 34 33 34 34 14 35 36 35 36 36 24 37 37 25 38 38 24 39 39 25 40 40 22 41 42 41 42 42 23 43 44 43 44 44 23 45 46 45 46 46 22 47 48 47 48 48 18 49 49 19 50 50 118.118 111.9845 111.6827 104.7832 119.4921 117.7307 120.2073 118.8308 111.9714 119.961 117.6679 118.5621 119.2757 112.3981 119.8812 119.4831 119.0875 118.4671 110.9272 120.4446 119.5862 119.9596 120.4154 119.5583 120.0183 122.1385 108.366 129.474 119.8326 120.1472 120.0202 119.83 120.0706 120.0992 119.923 119.7592 120.3177 119.8501 119.9609 120.1882 108.3359 101.5603 109.591 113.1944 113.295 110.1658 108.6816 109.0639 113.4361 109.7105 109.6476 106.2454 120.2268 119.7892 119.984 120.2009 119.8218 119.9773 120.1408 119.8928 119.9662 120.177 119.8521 119.9709 108.0293 112.1868 106.6256 112.1346 110.9652 106.7829 108.2508 106.226 112.347 110.6456 112.3227 106.8858 105.8277 110.7767 111.1201 111.057 111.7049 106.4366 105.7364 111.0373 111.1748 111.4663 111.0034 106.5082 119.9145 120.0428 120.0425 119.9232 120.0439 120.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 14 14 9 9 9 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 26 26 4 4 6 6 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 1 1 1 33 33 33 34 34 34 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 20 20 20 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 5 15 33 34 14 35 36 14 35 36 22 41 42 22 41 42 23 43 44 23 43 44 9 26 9 26 27 28 27 28 10 12 10 12 10 12 11 13 11 13 11 13 27 28 27 28 1 2 1 2 1 2 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 24 37 24 37 25 38 25 38 24 39 24 39 25 40 25 40 3 35 36 3 35 36 3 35 36 18 49 18 49 19 50 19 50 16 49 16 49 17 50 17 50 23 45 46 23 45 46 23 45 46 22 47 48 22 47 48 22 47 48 21 47 48 21 47 48 21 47 48 2.1246 -179.4143 90.3669 -150.2071 -33.7007 79.7091 -160.718 -42.5277 -163.1204 -43.5475 74.6427 94.28 -29.8218 -146.3871 -26.9596 -151.0614 92.3733 -95.2935 145.849 29.316 26.1447 -92.7128 150.7542 -2.133 140.8851 -143.664 -0.6459 -142.6707 0.2774 1.8823 144.8303 114.9743 -66.155 45.3297 -135.7996 -101.4503 77.4203 50.8092 -130.2235 119.2484 -61.7844 -93.4661 85.5012 140.0347 -0.0135 -3.3387 -143.3868 106.8021 -74.8861 176.2432 -5.445 -38.0108 140.3011 179.3857 -0.7218 0.5193 -179.5882 -179.476 0.4117 -0.5997 179.2879 179.2292 -0.6543 0.2667 -179.6168 -179.2221 0.4692 -0.2507 179.4407 -0.1095 179.8167 179.9978 -0.0759 -0.0928 179.9743 179.7907 -0.1423 0.2698 -179.8428 -179.6171 0.2702 0.0607 179.9651 -179.63 0.2744 -139.7892 101.0422 -15.2814 108.391 -10.7776 -127.1011 -17.9671 -137.1357 106.5408 -0.2205 179.9477 179.8534 0.0216 -0.097 -179.9882 179.8358 -0.0554 0.14 179.9718 -179.7473 0.0845 0.1131 -179.9957 -179.7912 0.1 17.5494 -102.914 138.9881 141.6827 21.2193 -96.8786 -98.998 140.5386 22.4407 -15.3885 -136.4347 105.1751 100.6306 -20.4156 -138.8059 -140.0125 98.9413 -19.449 -1.2939 119.4736 -121.9691 118.9867 -120.2458 -1.6885 -122.3547 -1.5872 116.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 17646 LenP2D= 54962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00155 0.00389 0.00510 0.00592 0.00707 0.00740 0.01297 0.01553 0.01573 0.01917 0.02012 0.02063 0.02084 0.02085 0.02091 0.02093 0.02105 0.02106 0.02107 0.02108 0.02111 0.02113 0.02113 0.02115 0.02116 0.02120 0.02147 0.02233 0.02347 0.02568 0.03081 0.03294 0.03709 0.03958 0.04101 0.04524 0.04857 0.04945 0.05001 0.05176 0.05459 0.05489 0.05730 0.05833 0.06022 0.06172 0.06604 0.06843 0.06998 0.08426 0.08533 0.08782 0.09196 0.09557 0.09918 0.10444 0.11556 0.11610 0.12149 0.12595 0.14155 0.14624 0.15883 0.15975 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16008 0.16953 0.18003 0.18379 0.19693 0.20808 0.21980 0.21991 0.22001 0.22006 0.23117 0.23366 0.23538 0.23837 0.24127 0.24495 0.24663 0.24878 0.25341 0.26323 0.26889 0.27323 0.27881 0.28401 0.29535 0.29737 0.31015 0.31189 0.32133 0.32401 0.32480 0.32511 0.32701 0.32724 0.32855 0.32962 0.33192 0.33273 0.33318 0.33469 0.33508 0.33543 0.33564 0.33727 0.33869 0.34477 0.34803 0.34867 0.34917 0.34935 0.34940 0.34952 0.34965 0.34983 0.34988 0.35012 0.35103 0.38785 0.41619 0.41657 0.41682 0.41688 0.45184 0.45362 0.45554 0.45684 0.45796 0.45887 0.46068 0.48379 0.48743 0.91592 RFO step: Lambda=-9.60724555D-09. 1 2 0.00075999 0.00000021 0.00000175 0.00000174 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 R51 R52 R53 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 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.64941 2.82371 2.37307 2.80940 2.83301 2.81909 2.96908 2.88497 2.86945 2.87178 2.89928 2.81106 2.06453 2.06657 2.06788 2.67477 2.68271 2.67742 2.68123 2.67076 2.07057 2.67150 2.07209 2.66642 2.07218 2.66729 2.07222 2.91344 2.07821 2.08485 2.08842 2.10580 2.67046 2.07084 2.67090 2.07095 2.67437 2.07175 2.67410 2.07100 2.97618 2.08431 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2.02065 2.06834 2.07026 2.00466 2.06155 2.06022 2.04302 2.00888 2.02156 2.12572 2.08491 2.07211 2.12817 2.08017 2.07402 2.15139 1.92616 2.20544 2.10685 2.08715 2.08917 2.10514 2.08677 2.09127 2.10699 2.08513 2.09105 2.10602 2.08224 2.09493 1.91724 1.83117 1.90328 1.95358 1.93075 1.92489 1.90617 1.89862 1.97567 1.90843 1.89698 1.87706 2.09783 2.09085 2.09449 2.09756 2.09098 2.09465 2.09696 2.09198 2.09422 2.09696 2.09213 2.09409 1.86547 1.92780 1.89513 1.96087 1.92399 1.88980 1.84946 1.88932 1.93449 1.91603 1.98896 1.88359 1.82808 1.94150 1.93064 1.94034 1.94730 1.87702 1.80878 1.95816 1.92291 1.96640 1.92808 1.87973 2.08561 2.09877 2.09881 2.08666 2.09839 2.09813 0.08569 -3.03557 1.43223 -2.74832 -0.68640 1.47852 -2.72285 -0.63743 -2.76112 -0.67931 1.40611 1.55837 -0.57970 -2.64949 -0.59252 -2.73059 1.48281 -1.43091 2.79787 0.73528 0.70329 -1.35112 2.86948 -0.03283 2.46404 -2.50895 -0.01208 -2.52136 0.05467 0.03995 2.61597 1.78865 -1.38538 0.57742 -2.59661 -2.00595 1.10320 0.75993 -2.42589 1.93685 -1.24897 -1.75087 1.34650 2.48982 0.02521 -0.08061 -2.54523 2.10535 -1.01513 -2.98837 0.17433 -0.39717 2.76553 3.11340 -0.03602 0.00401 3.13778 -3.11836 0.01703 -0.00820 3.12718 3.10214 -0.04321 0.00463 -3.14072 -3.10357 0.03441 -0.00483 3.13315 0.00191 3.13899 -3.13185 0.00524 -0.00283 3.13900 -3.14065 0.00117 0.00648 3.14099 -3.12889 0.00562 0.00322 -3.13946 -3.13473 0.00577 -2.92111 1.28635 -0.75802 1.33523 -0.74049 -2.78487 -0.81904 -2.89476 1.34405 -0.00372 3.14046 -3.14080 0.00339 0.00113 3.14099 -3.14070 -0.00083 -0.00044 3.13856 -3.13494 0.00406 -0.00133 -3.14119 3.14136 0.00149 0.25790 -1.83993 2.35831 2.37514 0.27731 -1.80764 -1.79860 2.38675 0.30181 -0.53560 -2.66174 1.52735 1.50089 -0.62525 -2.71934 -2.66739 1.48966 -0.60443 0.16218 2.28281 -1.89718 2.26079 -1.90177 0.20143 -1.92710 0.19353 2.29672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004113 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.140031e-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 R51 R52 R53 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 9 14 9 15 20 21 5 6 7 8 6 9 26 27 28 10 12 11 13 16 29 17 30 18 31 19 32 15 33 34 35 36 24 37 25 38 24 39 25 40 22 41 42 23 43 44 23 45 46 47 48 49 50 1.402 1.4942 1.2558 1.4867 1.4992 1.4918 1.5712 1.5267 1.5184 1.5197 1.5342 1.4875 1.0925 1.0936 1.0943 1.4154 1.4196 1.4168 1.4188 1.4133 1.0957 1.4137 1.0965 1.411 1.0966 1.4115 1.0966 1.5417 1.0997 1.1033 1.1051 1.1143 1.4131 1.0958 1.4134 1.0959 1.4152 1.0963 1.4151 1.0959 1.5749 1.103 1.1058 1.5624 1.1076 1.1034 1.5635 1.1038 1.1045 1.1043 1.1058 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 9 15 15 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 27 4 4 10 4 4 11 1 1 2 7 7 16 8 8 17 7 7 18 8 8 19 1 1 1 15 15 33 3 3 3 14 14 35 10 10 24 11 11 25 12 12 24 13 13 25 3 3 3 22 22 41 3 3 3 23 23 43 20 20 20 23 23 45 21 21 21 22 22 47 16 16 18 17 17 19 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 14 20 21 21 7 8 7 8 8 9 26 9 26 26 27 28 27 28 28 10 12 12 11 13 13 2 5 5 16 29 29 17 30 30 18 31 31 19 32 32 15 33 34 33 34 34 14 35 36 35 36 36 24 37 37 25 38 38 24 39 39 25 40 40 22 41 42 41 42 42 23 43 44 43 44 44 23 45 46 45 46 46 22 47 48 47 48 48 18 49 49 19 50 50 115.3039 112.4631 113.9004 103.3003 119.1543 115.8894 119.997 117.9714 113.9074 118.8683 115.7695 118.5125 118.6127 114.8611 118.1229 118.0475 117.0588 115.0974 115.8193 121.7989 119.4546 118.7213 121.9314 119.1879 118.8332 123.2663 110.3626 126.3596 120.7143 119.5867 119.6975 120.6156 119.5599 119.8242 120.7223 119.4708 119.8059 120.6655 119.3034 120.0308 109.848 104.9188 109.0511 111.9313 110.624 110.2882 109.2211 108.7815 113.1957 109.3432 108.6892 107.5459 120.1976 119.7961 120.0058 120.1804 119.806 120.0136 120.1474 119.8606 119.9908 120.147 119.8701 119.9829 106.8801 110.4561 108.5867 112.3523 110.2366 108.2734 105.9683 108.2564 110.839 109.7813 113.9521 107.9188 104.743 111.2361 110.6198 111.173 111.5751 107.5432 103.6387 112.1922 110.1742 112.6659 110.4727 107.6985 119.4955 120.2506 120.2537 119.5577 120.2278 120.2144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 14 14 9 9 9 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 26 26 4 4 6 6 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 1 1 1 33 33 33 34 34 34 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 20 20 20 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 9 9 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 5 15 33 34 14 35 36 14 35 36 22 41 42 22 41 42 23 43 44 23 43 44 9 26 9 26 27 28 27 28 10 12 10 12 10 12 11 13 11 13 11 13 27 28 27 28 1 2 1 2 1 2 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 24 37 24 37 25 38 25 38 24 39 24 39 25 40 25 40 3 35 36 3 35 36 3 35 36 18 49 18 49 19 50 19 50 16 49 16 49 17 50 17 50 23 45 46 23 45 46 23 45 46 22 47 48 22 47 48 22 47 48 21 47 48 21 47 48 21 47 4.9217 -173.9154 82.0587 -157.4699 -39.3293 84.6924 -156.0278 -36.5457 -158.2094 -38.9297 80.5525 89.2872 -33.2168 -151.8048 -33.9589 -156.463 84.9491 -82.008 160.2776 42.0993 40.2819 -77.4325 164.3891 -1.876 141.182 -143.7411 -0.6832 -144.4661 3.1308 2.2968 149.8938 102.4365 -79.4132 33.0427 -148.8071 -114.9852 63.165 43.5823 -138.9539 111.0127 -71.5235 -100.2683 77.1955 142.6529 1.4554 -4.6296 -145.827 120.6287 -58.1639 -171.22 9.9874 -22.7505 158.4569 178.3951 -2.0523 0.2318 179.7843 -178.6786 0.965 -0.4712 179.1724 177.7351 -2.4873 0.2626 -179.9598 -177.8171 1.9764 -0.2741 179.5194 0.1088 179.8514 -179.4432 0.2994 -0.1621 179.8508 -179.9391 0.0737 0.3705 179.9649 -179.2719 0.3225 0.1846 -179.8775 -179.6074 0.3305 -167.3452 73.7237 -43.408 76.5253 -42.4057 -159.5375 -46.9049 -165.8359 77.0323 -0.2146 179.9358 -179.9567 0.1937 0.0675 179.9668 -179.9453 -0.0461 -0.0231 179.8265 -179.617 0.2326 -0.0788 -179.9781 179.9834 0.0841 14.8033 -105.392 135.1532 136.1135 15.9183 -103.5366 -103.028 136.7767 17.3219 -30.6559 -152.4754 87.5463 86.0358 -35.7836 -155.762 -152.7968 85.3837 -34.5946 9.2576 130.76 -108.7376 129.4949 -109.0027 11.4997 -110.4548 11.0477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,16,18,17,19,22,23,10,12,11,13,20,21,15,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:50OO1NCCCC3C3C3C3C3C3C3CCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s3s14;s10;s11;s12;s13;s3;s3;s20;s21s22;s16s18;s17s19;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264657 0.000000 3.615253 3.811810 0.000000 3.429896 3.343495 6.070075 0.000000 2.325995 2.443369 5.470431 1.542595 0.000000 3.739263 3.012365 6.475553 1.521031 1.517540 0.000000 3.769467 3.423802 5.490705 1.497636 2.626250 2.616994 0.000000 4.376278 4.765979 7.211900 1.498916 2.603493 2.599833 2.483835 0.000000 1.377340 1.208551 4.101603 2.625880 1.489954 2.585531 3.024396 3.884720 0.000000 4.928863 4.009654 6.151933 2.516757 3.665630 3.129471 1.401469 3.424020 3.976894 0.000000 4.317373 5.338703 7.263532 2.517991 3.131177 3.669911 3.355809 1.402026 4.267874 4.522205 0.000000 3.536491 3.749356 4.725772 2.507464 3.266372 3.775384 1.403283 3.201891 3.272973 2.428492 3.549069 0.000000 5.717872 5.813537 8.455029 2.507557 3.736832 3.205936 3.274151 1.402498 5.072453 3.736399 2.429013 4.192307 0.000000 1.463291 2.723360 2.462795 4.741528 3.707892 5.006990 4.781476 5.759702 2.436801 5.805053 5.662337 4.302326 7.100007 0.000000 2.429706 3.373417 1.497834 5.030923 4.419186 5.613998 4.627096 6.014427 3.216997 5.563713 5.904517 3.782745 7.328192 1.533197 0.000000 5.706498 4.759701 6.132185 3.798188 4.864896 4.480783 2.422540 4.619579 4.893543 1.398203 5.563291 2.797837 4.905192 6.328400 5.769555 0.000000 5.623741 6.730829 8.541091 3.798972 4.467816 4.861022 4.568566 2.422465 5.649835 5.601262 1.397595 4.716767 2.798873 6.938550 7.145465 6.576542 0.000000 4.560602 4.541840 4.703834 3.791643 4.571415 4.951372 2.423884 4.457881 4.341266 2.799897 4.808132 1.396661 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2.628964 5.159229 4.024956 5.087812 5.168156 6.379098 2.582509 5.751428 6.527914 5.191068 7.655401 1.103256 2.189141 6.294131 7.882215 5.780756 8.838060 2.867072 4.106745 4.204531 4.776680 6.309500 8.942228 4.414955 5.941127 4.936587 6.098733 5.757397 5.141939 7.843041 1.807762 0.000000 2.841476 4.138570 2.118843 5.339230 4.745681 6.087297 5.037094 6.087809 3.758615 5.999371 5.786269 4.243323 7.421407 2.174162 1.105147 6.268254 6.908409 4.608553 8.326393 3.390701 2.592667 3.933067 3.400329 5.650972 8.106362 4.946739 6.983426 6.299547 6.781970 4.885778 3.754924 7.886043 2.435709 3.084614 0.000000 2.592971 2.777931 2.181051 4.308819 3.921281 4.975579 3.719026 5.365218 2.801827 4.432631 5.488613 3.134519 6.583208 2.172488 1.114344 4.639134 6.768044 3.413553 7.682092 2.632572 2.975142 2.973664 3.056775 4.187856 7.766603 4.499551 5.996280 4.968653 5.197851 4.819449 3.104939 6.829016 3.083311 2.631249 1.790430 0.000000 6.734646 4.974357 7.163214 4.738690 5.722584 5.158470 3.447628 5.691456 5.620874 2.176576 6.820691 3.915474 5.777513 7.110932 6.596432 1.095839 7.841028 3.438086 6.950182 6.457853 7.606458 5.771418 6.538153 2.178692 7.901932 6.756765 5.984562 4.619701 2.500678 7.083496 5.011978 5.167921 8.197606 6.986356 7.201422 5.509995 0.000000 6.130107 7.334094 8.942003 4.742824 5.153760 5.749862 5.563175 3.448529 6.234809 6.825686 2.177089 5.397407 3.917068 7.387876 7.481728 7.764402 1.095902 6.542681 3.438797 9.749204 9.421182 9.949671 9.581200 7.647475 2.179037 4.570613 5.679148 6.792659 7.242594 2.503764 4.611273 5.013627 7.602066 8.228653 7.006786 7.141007 8.755474 0.000000 5.467349 5.236517 5.239517 4.712739 5.475897 5.996775 3.450753 5.173568 5.209853 3.917132 5.411650 2.175606 5.862419 5.648014 4.502659 3.438100 6.272925 1.096322 6.665326 5.406646 5.081969 4.584559 4.189399 2.180793 6.853183 6.116316 6.927519 6.113819 5.012809 5.266110 2.501919 6.055166 6.466064 6.152995 4.449632 3.584634 4.346421 6.748469 0.000000 7.986124 7.913733 10.784846 4.709818 5.932224 5.352009 5.300083 3.449581 7.276612 5.784338 3.918067 5.848769 2.175796 9.335910 9.401351 6.696748 3.438341 6.754902 1.095925 11.032909 11.382211 10.950410 11.028450 7.142794 2.180249 5.936288 4.998669 6.113206 5.755808 5.014566 5.854481 2.506083 9.961887 9.805567 9.355320 8.630960 7.296159 4.346393 7.387377 0.000000 3.851710 2.977552 2.149379 5.833233 5.208757 5.929324 5.242270 7.190183 3.777359 5.394523 7.579588 5.118848 8.303063 2.863966 2.568178 5.431458 8.949128 5.152604 9.568636 1.102971 3.299975 2.240129 3.357566 5.312577 9.860800 5.927069 6.949364 5.487230 5.857701 6.966986 5.416017 8.298473 3.703030 2.272671 3.641687 2.520654 5.922012 9.414072 5.467513 10.442364 0.000000 5.188242 4.732191 2.127668 7.532469 6.872324 7.693313 6.888860 8.823044 5.414886 7.051043 9.078655 6.556278 9.976391 3.879212 3.373263 6.900473 10.404829 6.388684 11.195977 1.105763 2.784858 2.215371 3.101206 6.568709 11.394220 7.488953 8.703143 7.272920 7.574395 8.371937 6.754438 10.018860 4.358429 3.386948 4.217481 3.696608 7.329170 10.763114 6.458172 12.093576 1.789996 0.000000 5.810730 6.208127 2.118336 8.293785 7.762433 8.869711 7.598135 9.279104 6.459849 8.080271 9.187744 6.786816 10.507544 4.499114 3.406478 7.833494 10.329372 6.484851 11.519091 2.708393 1.107561 2.914332 2.199816 7.051478 11.442096 8.180370 9.879193 8.729400 8.861677 8.366354 6.672781 10.773911 4.641826 4.664853 3.536578 3.985765 8.463653 10.461768 6.112420 12.477516 3.768291 2.696756 0.000000 4.999423 5.837559 2.148062 7.313809 6.883094 8.108776 6.691374 8.085606 5.783502 7.417295 7.816944 5.699514 9.333972 3.964037 2.648453 7.288994 8.851114 5.524824 10.216078 3.325585 1.103424 3.422141 2.249124 6.393527 10.002232 7.183286 9.076209 8.170588 8.293083 6.972950 5.370130 9.734827 4.081932 4.529943 2.262942 3.214143 8.091572 8.896196 5.031905 11.199813 4.162214 3.822183 1.787804 0.000000 5.155866 4.139265 3.115819 6.011304 6.002394 6.531922 4.884890 7.223401 4.880982 4.802934 7.697155 4.406770 8.139746 4.488806 3.432599 4.245984 8.949951 3.788008 9.332242 2.226676 3.283999 1.103791 2.215778 3.694811 9.700985 6.851783 7.625066 6.109794 5.538900 7.264632 4.932549 8.068905 5.401326 4.336561 4.167263 2.812281 4.668784 9.471011 3.911591 10.106534 2.410961 3.040895 3.924985 4.098504 0.000000 6.315725 5.457795 3.314430 7.701603 7.517700 8.119534 6.645788 8.934426 6.246222 6.540761 9.330540 6.138121 9.898102 5.306112 4.276605 5.928696 10.586254 5.477252 11.088748 2.219318 3.149123 1.104459 2.221368 5.359494 11.406930 8.306263 9.203880 7.641358 7.207019 8.801430 6.561944 9.834411 6.020706 5.019891 4.974119 4.065421 6.203777 11.033906 5.421613 11.879888 2.878035 2.367004 3.264957 4.175140 1.781324 0.000000 6.621991 6.488572 3.378701 8.092783 8.018628 8.876917 7.022090 9.032749 6.888860 7.261140 9.123802 6.068072 10.054571 5.643377 4.216183 6.629588 10.203890 5.291292 11.043698 3.331141 2.228054 2.234944 1.104340 5.617277 11.115784 8.633049 9.949244 8.669094 8.157479 8.517375 6.198444 10.204284 6.153662 5.815387 4.372343 4.152670 7.145636 10.464390 4.767903 11.884734 4.274333 3.696424 2.438419 2.790936 2.912454 2.403330 0.000000 5.299133 5.271935 2.923872 6.436437 6.475275 7.351597 5.381159 7.291940 5.503694 5.787131 7.366944 4.335589 8.315450 4.617891 3.105897 5.301068 8.434423 3.656003 9.274160 3.151847 2.203536 2.208336 1.105760 4.245520 9.331536 7.076813 8.403606 7.264147 6.749314 6.802732 4.418880 8.520281 5.259725 4.980720 3.180744 2.758033 6.003537 8.725727 3.141351 10.128762 3.797309 3.976595 3.084183 2.468080 2.358064 3.015317 1.784584 0.000000 6.770069 5.622512 6.304122 5.460831 6.391039 6.386997 3.942905 6.207304 6.075420 3.444181 6.932008 3.443223 6.547925 6.882472 5.877896 2.181342 7.861367 2.183239 7.523377 5.841955 6.269748 4.737507 4.988099 1.095868 8.132332 7.297497 7.333116 6.121432 4.345744 7.005437 4.347214 6.304513 7.881792 7.012362 6.227682 4.825742 2.513246 8.567930 2.515361 8.010451 5.729674 6.768329 7.139007 6.610834 3.747293 5.205851 5.389194 4.259180 0.000000 7.928734 8.566096 10.778261 5.460281 6.342546 6.341692 6.198169 3.941567 7.644700 7.125068 3.444333 6.321182 3.443183 9.271672 9.325898 8.033203 2.181225 7.330334 2.182606 11.355077 11.263396 11.375614 11.154259 8.131112 1.095770 5.982698 6.041280 7.318116 7.350770 4.347867 5.882277 4.349226 9.666077 9.970107 9.003999 8.762947 8.851084 2.513209 7.686379 2.514184 10.913040 12.416599 12.349616 10.850188 10.704585 12.402390 12.002558 10.221037 9.005659 0.000000 0.3703904 0.1298511 0.1185352 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= 294 296 296 296 296 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 17410 LenP2D= 53768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.65051166416 -1056.79471562409 -0.144203959927 -1056.92297231527 -0.128256691176 -1055.98830036874 0.934671946525 -1056.97153439090 -0.983234022155 -1057.06464493046 -0.093110539558 -1057.06799810105 -0.003353170591 -1057.06850926627 -0.000511165224 -1057.06856080137 -0.000051535098 -1057.06857064313 -0.000009841759 -1057.06838215926 0.000188483870 -1057.06839031432 -0.000008155065 -1057.06838758925 0.000002725074 -1057.06839077733 -0.000003188086 -1057.06839087654 -0.000000099204 -1057.06839087901 -0.000000002470 -1057.06839087926 -0.000000000254 -1057.06839087936 -0.000000000095 -1057.06839088 18 1.052712567566e+03 -6.870644752266e+03 2.555764534393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. 5.98377844e-01 -9.05902166e-02 -7.11451000e-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 49 50 8 8 7 6 6 6 6 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 1 0.013960628 -0.019232819 -0.001951721 -0.028789918 0.059241578 0.022533759 0.012439815 -0.006875496 -0.014742741 0.003016059 0.001391081 0.002540957 -0.001630773 -0.006649617 0.007835810 0.005716427 0.010026766 0.006151031 -0.000177326 -0.000927361 0.008814890 -0.005189459 0.000068594 0.007698589 0.032174474 -0.044029365 -0.014877365 0.002287524 0.002784960 0.001652973 -0.003607271 -0.003077542 -0.000934811 -0.000388836 -0.005252236 -0.001348944 0.001204990 0.004094191 0.000560179 0.000623943 -0.008130356 0.003387975 -0.012942289 0.001300789 -0.000136796 0.002557405 0.010433448 -0.000218938 -0.001535627 -0.009747291 -0.003921429 -0.004571438 -0.005081841 -0.006700308 0.008648089 0.005905785 -0.000725009 -0.005717707 -0.000375130 0.015164341 -0.014020137 -0.003057871 0.009468777 0.007211604 0.008466609 -0.000456413 -0.002515908 0.002289192 -0.010176522 -0.004677697 0.005621081 -0.007668942 0.008167544 -0.005214334 -0.004546643 0.001206247 0.005275062 -0.003264282 0.004396898 -0.005594266 -0.000557577 -0.006458630 -0.000322549 -0.002591349 0.002563129 0.001477092 0.004005942 -0.003976025 -0.001928850 0.001367165 -0.000106585 -0.003716208 0.000217814 -0.000019432 0.004541408 0.002363513 -0.006307677 0.001723009 -0.000292586 -0.001690933 0.000306003 -0.004777529 -0.001261876 0.003342487 0.002483679 0.000459746 0.001395949 0.002054283 0.000377340 0.004764361 -0.000401510 -0.000165464 -0.004560321 -0.001642827 -0.003213306 -0.002200179 -0.003503130 0.004421214 0.002091992 -0.000320200 -0.005715696 -0.003584878 -0.002835167 0.000696455 0.002073717 -0.001835534 0.000993680 0.001773868 -0.003445294 0.001327481 -0.002140846 0.002654385 -0.000276072 -0.000852667 0.000167525 -0.001197506 0.002032430 0.001144115 -0.002084729 0.000416656 -0.001200977 0.002230117 -0.000704362 -0.001765895 -0.002541560 0.002862696 -0.003476739 0.004099067 -0.002444418 -0.001950523 0.059241578 0.008893369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.08731671253 -1057.08732645696 -0.000009744432 -1057.08732641573 0.000000041227 -1057.08732649985 -0.000000084121 -1057.08732650453 -0.000000004678 -1057.08732650725 -0.000000002717 -1057.08732650739 -0.000000000140 -1057.08732650740 -0.000000000009 -1057.08732651 8 1.051663942258e+03 -6.767731258000e+03 2.504965117775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.799049 -18.753607 -13.983950 -10.023032 -9.943092 -9.940161 -9.925186 -9.921120 -9.918333 -9.916549 -9.911629 -9.910535 -9.909796 -9.909567 -9.909014 -9.907976 -9.907369 -9.906867 -9.906347 -9.905927 -9.905389 -9.904445 -9.904153 -9.887682 -9.884544 -0.998952 -0.922409 -0.840145 -0.817765 -0.774871 -0.769949 -0.707156 -0.690311 -0.677757 -0.675165 -0.673558 -0.663233 -0.642936 -0.611653 -0.580928 -0.563752 -0.549019 -0.543909 -0.540312 -0.513329 -0.509306 -0.504644 -0.486969 -0.480121 -0.463921 -0.448422 -0.436202 -0.430917 -0.420863 -0.409448 -0.409240 -0.404676 -0.399207 -0.396759 -0.390524 -0.390052 -0.378695 -0.375603 -0.372681 -0.363505 -0.359435 -0.349593 -0.340271 -0.332182 -0.329251 -0.321302 -0.317789 -0.311199 -0.310445 -0.306234 -0.301474 -0.296880 -0.293657 -0.290774 -0.286890 -0.278908 -0.270326 -0.261533 -0.249921 -0.231415 -0.229592 -0.226697 -0.220341 -0.212424 -0.161720 -0.054563 -0.046429 -0.039727 -0.034758 -0.030545 0.045518 0.072474 0.081446 0.083735 0.086488 0.089724 0.092615 0.097139 0.099894 0.101465 0.104433 0.113913 0.116470 0.120427 0.128481 0.130136 0.131949 0.133640 0.139375 0.141153 0.142601 0.147704 0.150271 0.154020 0.161333 0.163985 0.171168 0.176426 0.179913 0.188551 0.191751 0.200425 0.202651 0.209198 0.214873 0.215770 0.216270 0.222675 0.227172 0.233436 0.237064 0.245895 0.249207 0.251674 0.254550 0.261564 0.262943 0.266248 0.272059 0.274894 0.283232 0.285762 0.290688 0.296286 0.299608 0.302423 0.308674 0.310303 0.325543 0.329545 0.334922 0.338168 0.338698 0.345754 0.349657 0.355621 0.361078 0.365377 0.366102 0.369387 0.374255 0.375408 0.382034 0.387823 0.392193 0.394740 0.399400 0.405013 0.407126 0.409373 0.413522 0.415117 0.417043 0.426632 0.428079 0.435297 0.442260 0.447527 0.450011 0.455846 0.458602 0.465719 0.470447 0.476717 0.485003 0.489315 0.498279 0.503228 0.509145 0.518163 0.519839 0.525840 0.547879 0.551916 0.566275 0.571501 0.580792 0.598427 0.612417 0.617727 0.624336 0.631229 0.635237 0.641081 0.658280 0.689519 0.702414 0.719152 0.721144 0.730437 0.740599 0.756882 0.772022 0.786199 0.805701 0.811186 0.836727 0.854970 0.863125 0.875501 0.896193 0.901088 0.915948 0.922386 0.923449 0.932879 0.935863 0.946928 0.963494 0.969490 0.987376 0.991061 0.997179 1.004532 1.011783 1.024610 1.035600 1.038922 1.054569 1.069580 1.078059 1.086109 1.101531 1.121095 1.123185 1.138284 1.146999 1.159071 1.172726 1.186527 1.199489 1.211481 1.216109 1.229592 1.256961 1.267837 1.281685 1.290931 1.293644 1.329925 1.365117 1.386233 1.411744 1.424277 1.504089 1.511219 1.517179 1.547384 1.759120 1.790505 22.281198 22.399979 22.433000 22.483783 22.535490 22.536182 22.555578 22.561799 22.579309 22.589192 22.603049 22.619560 22.637523 22.653737 22.662470 22.682925 22.686142 22.689244 22.694811 22.698589 22.771679 22.797111 31.543611 41.537212 41.576607 29.115650 29.116718 22.049576 15.956512 15.958012 15.956151 15.954571 15.954444 15.954396 15.957449 15.958151 15.955720 15.955682 15.955572 15.956314 15.954477 15.954429 15.955615 15.955880 15.955934 15.958036 15.954402 15.954154 15.958327 15.958400 2.475762 2.802820 1.668268 1.467638 1.494938 1.501352 1.489418 1.589587 1.598025 1.629745 1.617039 1.632144 1.434480 1.634279 1.526128 1.466045 1.472547 1.488723 1.500151 1.347661 1.412063 1.435902 1.376211 1.163691 1.222508 1.181177 1.179970 1.210740 1.124687 1.294629 1.475174 1.286831 1.497220 1.506137 1.375705 1.524200 1.300883 1.222233 1.205660 1.245132 1.412096 1.194366 1.281884 1.156177 1.178508 1.069739 1.382325 1.308939 1.550957 1.435972 1.372388 1.415109 1.423657 1.304921 1.613461 1.452594 1.141358 1.518782 2.256717 1.642581 1.164021 1.238527 1.812615 1.351264 1.760939 1.774612 1.457975 1.611587 1.556416 1.494985 1.830969 1.226273 1.516455 1.263191 1.470969 1.314177 1.213714 1.331794 1.192826 1.317754 1.368901 1.201062 1.299439 1.294275 1.288705 1.334949 1.203103 1.366169 1.187748 1.251207 1.528307 1.196431 1.335046 1.346920 1.274310 1.394010 1.337859 1.341928 1.258008 1.530794 1.361529 1.186120 1.554085 1.335417 1.692883 1.296239 1.370530 1.453814 1.356180 1.301405 1.391349 1.322787 1.334336 1.268424 1.369648 1.438028 1.375755 1.264427 1.288455 1.280463 1.336861 1.244570 1.398001 1.286559 1.338155 1.628793 1.547880 1.608657 1.562268 1.549532 1.678361 1.581152 1.827504 1.679690 2.070350 1.790088 1.837855 1.752593 1.987888 1.775223 1.973717 1.840052 1.681027 2.069363 1.901266 1.906650 2.055799 1.778702 2.255837 1.967983 1.973107 1.820462 2.097180 2.064762 1.962966 1.991227 2.190869 2.303568 2.003346 1.997225 2.281460 1.988357 1.909635 1.915877 2.043823 1.989099 2.052647 2.126882 2.669166 2.068724 1.997195 1.939010 1.813733 1.848116 1.802393 1.897851 2.052755 2.121680 2.258122 2.746436 2.563410 1.966926 2.210479 2.521978 2.000920 2.214590 2.507508 2.492395 2.793130 2.461130 2.318247 2.315991 2.401588 2.390867 2.409898 2.445730 2.424134 2.524316 2.708451 2.410092 2.935025 2.851924 2.915794 2.932488 2.795786 2.790409 2.960554 2.888590 2.863577 3.029110 2.916491 2.874021 3.005998 2.912509 2.968812 3.009701 2.943309 3.003296 2.974792 3.050201 2.673836 2.770474 2.656258 2.718973 2.634325 2.688284 2.679434 2.683659 2.638999 2.640791 2.702867 2.670015 2.762560 2.901399 2.779913 2.819127 2.730567 2.909495 2.884111 2.831140 2.980829 2.880809 2.942837 2.897639 2.924809 2.862155 4.141787 3.019093 5.118877 5.275718 57.412285 57.405471 57.407270 57.409617 57.411013 57.409992 57.406325 57.406372 57.407403 57.403478 57.411140 57.383523 57.397858 57.387174 57.385560 57.395828 57.378038 57.394838 57.395282 57.392449 57.381142 57.386535 80.072153 105.846584 105.839881 1.051663942258D+03 PT15642.200S 2017-11-23T00:28:39.000+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 49 50 O O N C C C C 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 H -0.262901 -0.209206 -0.103435 0.014259 -0.321703 -0.619030 0.468960 0.499775 0.205340 -0.433758 -0.421172 -0.421201 -0.428053 -0.336539 -0.351421 -0.238665 -0.247177 -0.232403 -0.231822 -0.460857 -0.420179 -0.455968 -0.462833 -0.256760 -0.243138 0.280912 0.248399 0.258396 0.243720 0.252450 0.250586 0.237887 0.231713 0.258816 0.215396 0.239270 0.230120 0.230262 0.228465 0.229363 0.293259 0.218034 0.220505 0.210700 0.252822 0.223008 0.226815 0.219737 0.236465 0.232786 0.00000 -9.94016 -9.92519 -9.92112 -9.91833 -9.91655 -9.91163 -9.91053 -9.90980 -9.90957 -9.90901 -9.90798 -9.90737 -9.90687 -9.90635 -9.90593 -9.90539 -9.90445 -9.90415 -9.88768 -9.88454 -0.99895 -0.92241 -0.84015 -0.81776 -0.77487 -0.76995 -0.70716 -0.69031 -0.67776 -0.67516 -0.67356 -0.66323 -0.64294 -0.61165 -0.58093 -0.56375 -0.54902 -0.54391 -0.54031 -0.51333 -0.50931 -0.50464 -0.48697 -0.48012 -0.46392 -0.44842 -0.43620 -0.43092 -0.42086 -0.40945 -0.40924 -0.40468 -0.39921 -0.39676 -0.39052 -0.39005 -0.37869 -0.37560 -0.37268 -0.36351 -0.35943 -0.34959 -0.34027 -0.33218 -0.32925 -0.32130 -0.31779 -0.31120 -0.31045 -0.30623 -0.30147 -0.29688 -0.29366 -0.29077 -0.28689 -0.27891 -0.27033 -0.26153 -0.24992 -0.23142 -0.22959 -0.22670 -0.22034 -0.21242 -0.16172 -0.05456 -0.04643 -0.03973 -0.03476 -0.03055 0.04552 0.07247 0.08145 0.08373 0.08649 0.08972 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0.90109 0.91595 0.92239 0.92345 0.93288 0.93586 0.94693 0.96349 0.96949 0.98738 0.99106 0.99718 1.00453 1.01178 1.02461 1.03560 1.03892 1.05457 1.06958 1.07806 1.08611 1.10153 1.12110 1.12318 1.13828 1.14700 1.15907 1.17273 1.18653 1.19949 1.21148 1.21611 1.22959 1.25696 1.26784 1.28169 1.29093 1.29364 1.32993 1.36512 1.38623 1.41174 1.42428 1.50409 1.51122 1.51718 1.54738 1.75912 1.79050 22.28120 22.39998 22.43300 22.48378 22.53549 22.53618 22.55558 22.56180 22.57931 22.58919 22.60305 22.61956 22.63752 22.65374 22.66247 22.68293 22.68614 22.68924 22.69481 22.69859 22.77168 22.79711 31.54361 41.53721 41.57661 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S 1.13242 0.85925 0.95057 0.90727 1.01392 1.14691 1.24914 0.21415 0.32503 0.47162 1.13252 0.85914 0.97419 0.86100 1.26254 1.08764 1.02800 0.39498 0.26522 0.38306 1.15949 0.83079 0.83989 0.74622 0.96225 1.00022 1.02227 0.12091 0.16577 0.23123 1.17425 0.81390 0.72766 0.55858 0.87555 0.89616 0.84666 0.08687 0.04562 -0.04031 1.17419 0.81409 0.73015 0.60141 0.85113 0.92176 0.89821 0.05526 0.16192 0.14104 1.17422 0.81426 0.73138 0.65811 0.91480 0.90246 0.86717 0.24622 0.16506 0.12977 1.17439 0.81383 0.75276 0.45106 0.80937 0.91186 0.86488 0.07944 -0.24773 -0.07874 1.17440 0.81386 0.75418 0.43282 0.88494 0.90065 0.79886 -0.15699 -0.20975 0.12548 1.17463 0.81387 0.80598 0.25480 0.90612 0.80747 0.72780 0.06221 0.04271 0.16938 1.17439 0.81399 0.75163 0.57120 0.81005 0.91565 0.88619 0.23358 0.06880 0.18777 1.17438 0.81401 0.75053 0.56634 0.91866 0.90292 0.79371 0.19787 0.10491 0.20797 1.17438 0.81397 0.75091 0.56696 0.80439 0.94073 0.87016 0.17932 0.20745 0.09919 1.17439 0.81399 0.75106 0.56409 0.89649 0.92298 0.79311 0.06812 0.21552 0.21452 1.17447 0.81403 0.75200 0.62234 0.65595 0.98337 0.93047 0.05112 0.22151 0.11087 1.17433 0.81415 0.73451 0.63162 0.81771 0.93047 0.88585 0.06979 0.17291 0.10457 1.17441 0.81413 0.75493 0.52525 0.80017 0.93866 0.86578 0.16075 0.15682 0.04132 1.17441 0.81412 0.75454 0.52809 0.89625 0.92138 0.78629 -0.01321 0.16854 0.20888 1.17441 0.81412 0.75463 0.52530 0.80846 0.91643 0.88060 0.21577 -0.02930 0.17069 1.17442 0.81413 0.75566 0.52394 0.91701 0.90250 0.78404 0.14814 0.01142 0.19396 1.17437 0.81416 0.73383 0.64401 0.95197 0.76736 0.89960 0.25635 0.06777 0.13414 1.17438 0.81416 0.73575 0.62548 0.91224 0.90741 0.79695 0.19391 0.18525 0.09950 1.17433 0.81426 0.72591 0.61674 0.92761 0.88885 0.83038 0.23816 0.15075 0.07177 1.17433 0.81426 0.72694 0.61274 0.91654 0.84371 0.88669 0.23277 0.08540 0.15630 1.17442 0.81416 0.75482 0.53945 0.80647 0.91996 0.87582 0.20236 0.03451 0.12620 1.17442 0.81417 0.75520 0.53651 0.90909 0.90184 0.79118 0.09624 0.03841 0.22309 0.51165 0.19956 0.51179 0.23574 0.50843 0.22396 0.51662 0.25075 0.51600 0.23300 0.51607 0.24861 0.51538 0.24786 0.51568 0.24713 0.51045 0.25159 0.51675 0.27390 0.51363 0.24282 0.51622 0.25894 0.51615 0.25683 0.51598 0.26217 0.51593 0.25827 0.51489 0.24270 0.51779 0.25285 0.51661 0.26951 0.51712 0.25464 0.51477 0.24452 0.51536 0.26807 0.51427 0.27113 0.51646 0.25816 0.51593 0.25538 0.51582 0.25492 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 49 50 O O N C C C C 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 H -0.270281 -0.248293 -0.079052 0.015065 -0.349146 -0.603457 0.468887 0.481547 0.235017 -0.413242 -0.431297 -0.407445 -0.414256 -0.316138 -0.335938 -0.232216 -0.239291 -0.231096 -0.225232 -0.443562 -0.445046 -0.438747 -0.449680 -0.248164 -0.240155 0.288792 0.252462 0.267608 0.232636 0.251001 0.235315 0.236755 0.237188 0.237960 0.209352 0.243550 0.224842 0.227018 0.221841 0.225805 0.242408 0.229360 0.213880 0.228241 0.240708 0.216569 0.214601 0.225376 0.228688 0.229261 0.00000 3.88457796e-01 -5.49740945e-02 -7.06370021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9874 -0.1397 -1.7954 2.0538 -138.9109 -139.7016 -148.8869 -2.0431 8.0134 1.9080 3.5889 2.7982 -6.3871 -2.0431 8.0134 1.9080 146.6289 51.0396 1.4895 49.8367 28.8469 -32.2300 27.8200 13.0080 -16.7630 17.3042 -8765.8116 -2151.1650 -1829.3959 374.8030 13.1467 511.3137 245.4861 100.1564 196.8123 -1879.5182 -1829.5476 -679.5772 177.4709 -6.2168 178.2321 0 -1057.0873265 8.205E-9 7.926E-6 2.6682844,2.0803888,-4.7486732,-1.5190047,5.9577387,1.4185678 C01 [X(C22H25N1O2)] 0.3884578 -0.0549741 -0.70637 @ 0.000003863 -0.000011600 -0.000004816 -0.000005351 -0.000001009 0.000000217 0.000011079 -0.000019478 0.000026993 -0.000013261 0.000000722 -0.000003373 0.000025721 -0.000014053 -0.000016418 -0.000000346 0.000013157 0.000036023 -0.000001088 -0.000007539 0.000008948 -0.000006819 -0.000010435 -0.000000597 -0.000007195 0.000007200 0.000008467 0.000005565 0.000005227 0.000004832 -0.000003580 0.000011887 0.000015387 -0.000002817 0.000001562 -0.000000761 0.000007961 0.000004633 -0.000003649 -0.000008525 -0.000001667 -0.000006640 -0.000005513 0.000003233 -0.000011621 0.000001631 0.000003714 0.000005135 0.000012990 -0.000000923 -0.000006223 0.000000677 0.000000657 -0.000000125 -0.000001089 0.000010999 0.000007038 -0.000001647 0.000002398 0.000008631 -0.000007489 0.000005803 -0.000033998 -0.000001047 0.000022729 -0.000001987 0.000001544 -0.000012167 -0.000009796 0.000001402 0.000004298 0.000002354 -0.000002374 -0.000009680 -0.000000960 -0.000008937 -0.000002354 0.000000616 -0.000001777 -0.000012485 -0.000006281 -0.000007980 -0.000000707 -0.000007772 -0.000000461 -0.000004269 0.000009117 0.000001381 -0.000002092 -0.000006818 0.000000807 -0.000000620 0.000002708 -0.000000505 0.000001061 0.000004597 -0.000000731 -0.000000677 -0.000005108 0.000000475 -0.000001688 -0.000002918 0.000004445 0.000001209 -0.000007381 0.000000770 -0.000001174 0.000001276 -0.000000789 0.000002067 0.000006121 -0.000000595 0.000001213 -0.000001697 0.000001530 0.000004777 -0.000000230 0.000001501 0.000002401 0.000003805 -0.000000131 -0.000003314 -0.000009451 -0.000004352 -0.000007092 -0.000007936 0.000002067 0.000005376 -0.000000898 0.000000604 0.000002347 -0.000000781 0.000000050 -0.000003040 -0.000000701 0.000002691 -0.000004391 0.000001313 0.000000517 0.000000482 -0.000000752 0.000001336 0.000006388 0.000001442 0.000000893 0.000003406 0.000003214 0.000002898 0.000003509 0.000001453 310.2408999999998 AuxInfo=1/0/N:24,25,16,18,17,19,22,23,10,12,11,13,20,21,15,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:50OO1NCCCC3C3C3C3C3C3C3CCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s3s14;s10;s11;s12;s13;s3;s3;s20;s21s22;s16s18;s17s19;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216118 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,16,18,17,19,22,23,10,12,11,13,20,21,15,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:50OO1NCCCC3C3C3C3C3C3C3CCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s3s14;s10;s11;s12;s13;s3;s3;s20;s21s22;s16s18;s17s19;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17610.inp" -scrdir="/scratch/" chk=000216118-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216118 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 0 0 0 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 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 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| 0.000210 0.000053 0.076931 0.024471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.911540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2154.0148723776 300 700 300 90 90 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 50 50 50 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 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,16,18,17,19,22,23,10,12,11,13,20,21,15,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:50OO1NCCCC3C3C3C3C3C3C3CCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s3s14;s10;s11;s12;s13;s3;s3;s20;s21s22;s16s18;s17s19;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339676 0.000000 3.773609 4.152757 0.000000 3.596947 3.223591 6.385902 0.000000 2.372721 2.450446 5.719314 1.571167 0.000000 3.792039 2.990396 6.832992 1.526660 1.534232 0.000000 4.002505 3.183628 5.863199 1.518445 2.664343 2.637102 0.000000 4.544086 4.675803 7.464291 1.519679 2.619745 2.610833 2.546647 0.000000 1.402008 1.255773 4.369072 2.634036 1.487549 2.597215 3.029480 3.893323 0.000000 4.998965 3.535000 6.421409 2.564012 3.635921 3.113642 1.415428 3.617240 3.831209 0.000000 4.492625 5.288642 7.464731 2.567963 3.116709 3.652030 3.505392 1.416832 4.276817 4.777059 0.000000 4.040251 3.742656 5.277432 2.537917 3.417524 3.866714 1.419631 3.151205 3.491437 2.439263 3.626606 0.000000 5.908581 5.740184 8.727002 2.534873 3.817006 3.296202 3.269708 1.418845 5.119549 3.931371 2.441204 4.001409 0.000000 1.494241 2.747945 2.469061 4.843776 3.749821 5.038844 4.899198 5.888674 2.447288 5.717958 5.837522 4.715108 7.238137 0.000000 2.484757 3.280262 1.486671 5.062205 4.392196 5.616087 4.695523 6.052718 3.170166 5.480115 5.991832 4.122709 7.356689 1.541726 0.000000 5.844577 4.320786 6.453595 3.860711 4.877387 4.504437 2.458521 4.799848 4.805771 1.413303 5.840626 2.819647 5.045171 6.289498 5.744656 0.000000 5.812361 6.701507 8.710148 3.863450 4.488083 4.876693 4.712838 2.458877 5.681297 5.899933 1.413697 4.732042 2.821175 7.136496 7.239980 6.890012 0.000000 5.043427 4.488307 5.309989 3.842113 4.713701 5.053172 2.460282 4.458632 4.535097 2.820827 4.942446 1.411008 5.101231 5.387655 4.461476 2.443184 5.919772 0.000000 6.964869 7.062009 9.813300 3.840161 4.999006 4.614391 4.538722 2.459304 6.339199 5.236480 2.822148 5.024332 1.411470 8.321121 8.404452 6.227857 2.444034 6.052121 0.000000 4.383764 3.917520 1.499167 6.525306 5.963597 6.802734 5.834643 7.786810 4.550128 6.061765 8.049275 5.454436 8.932974 3.202387 2.482110 5.938227 9.367662 5.311228 10.136342 0.000000 4.971145 5.404947 1.491795 7.265404 6.814992 7.927567 6.555711 8.211846 5.581212 7.104277 8.124033 5.700610 9.430451 3.797316 2.496544 6.902957 9.261653 5.441230 10.426489 2.345627 0.000000 5.304833 4.618007 2.469628 6.742442 6.540161 7.238415 5.737279 7.936308 5.288906 5.799228 8.270898 5.170343 8.954213 4.357487 3.237354 5.325612 9.523598 4.628067 10.121868 1.574927 2.457215 0.000000 5.525605 5.425447 2.439078 7.083520 6.938342 7.832063 6.089965 8.062645 5.790983 6.410835 8.163499 5.191912 9.133219 4.579872 3.147450 5.934063 9.296202 4.584706 10.158032 2.485627 1.562433 1.563534 0.000000 5.867410 4.745998 5.926996 4.365009 5.324100 5.316945 2.847038 5.148126 5.107143 2.450212 5.915241 2.449399 5.550651 6.144345 5.287078 1.413147 6.904664 1.415216 6.593473 5.566376 6.099711 4.715322 5.015152 0.000000 6.929024 7.479206 9.810176 4.364589 5.276026 5.274129 5.139834 2.845798 6.579613 6.096538 2.450542 5.337098 2.449669 8.281727 8.357961 7.061893 1.413379 6.418221 1.415072 10.335579 10.354424 10.383200 10.235724 7.209258 0.000000 2.496982 3.333686 6.163435 2.270380 1.092499 2.269975 3.538432 2.736689 2.184683 4.632049 2.795087 4.103829 3.984740 3.987088 4.776211 5.876333 4.052566 5.466202 4.948409 6.613667 7.247708 7.292323 7.547905 6.229905 4.980966 0.000000 4.546031 3.979266 7.822470 2.258435 2.253059 1.093584 3.545570 2.781055 3.492623 3.983161 3.769751 4.765403 3.183767 5.878798 6.573019 5.394250 4.794937 5.994357 4.347410 7.838838 8.940594 8.323245 8.898717 6.261329 5.038659 2.556125 0.000000 4.088454 2.630914 6.706932 2.258132 2.230587 1.094275 2.822717 3.544163 2.727002 2.836241 4.657361 4.129469 4.096012 5.106493 5.658304 4.133258 5.904295 5.107146 5.470172 6.442166 7.843323 6.857675 7.648517 5.114091 6.248431 3.135721 1.853579 0.000000 5.394672 3.713488 7.108590 2.777438 3.746232 2.802485 2.176108 3.846190 4.083560 1.095696 5.153295 3.434037 3.963974 6.195362 6.182568 2.175395 6.253349 3.916494 5.313365 6.653990 7.924934 6.526014 7.288697 3.440201 6.324863 4.744193 3.520943 2.309011 0.000000 3.673130 4.877325 6.654921 2.782312 2.844439 3.816123 3.658024 2.177745 3.755470 5.036362 1.096501 3.574360 3.435974 4.973327 5.170230 6.052858 2.177780 4.900725 3.918645 7.374695 7.330677 7.715411 7.535621 6.002710 3.442212 2.374539 4.086627 4.776695 5.498963 0.000000 3.710262 4.071011 5.185797 2.730694 3.363336 4.147969 2.179337 3.018388 3.509538 3.433342 3.045844 1.096553 4.073220 4.460553 3.893100 3.916151 4.109421 2.175208 4.919514 5.658754 5.567646 5.521479 5.302595 3.441455 4.938650 3.782047 4.954686 4.624188 4.340993 2.791635 0.000000 6.295692 5.708175 8.973427 2.722260 4.086617 3.185428 3.238147 2.176829 5.304669 3.493157 3.433959 4.217855 1.096574 7.565322 7.683808 4.598743 3.917737 5.172954 2.178060 8.997293 9.715488 8.962070 9.298919 5.338050 3.443251 4.468885 3.074781 3.748098 3.301523 4.340736 4.553854 0.000000 2.070823 3.753990 2.882166 5.639307 4.433385 5.812894 5.842390 6.533713 3.297323 6.749791 6.285114 5.596913 7.924510 1.099740 2.202922 7.354165 7.493813 6.306135 8.913800 3.870567 4.086365 5.115955 5.155001 7.156933 8.729746 4.425142 6.546032 5.978468 7.216263 5.319235 5.185558 8.346148 0.000000 2.127469 2.432517 2.628964 5.159229 4.024956 5.087812 5.168156 6.379098 2.582509 5.751428 6.527913 5.191068 7.655401 1.103256 2.189140 6.294131 7.882214 5.780756 8.838059 2.867073 4.106745 4.204530 4.776680 6.309501 8.942227 4.414954 5.941127 4.936587 6.098733 5.757396 5.141938 7.843041 1.807762 0.000000 2.841476 4.138570 2.118842 5.339231 4.745681 6.087297 5.037094 6.087809 3.758615 5.999371 5.786269 4.243323 7.421407 2.174162 1.105147 6.268254 6.908409 4.608554 8.326392 3.390702 2.592667 3.933067 3.400329 5.650973 8.106362 4.946739 6.983426 6.299546 6.781970 4.885778 3.754924 7.886043 2.435709 3.084613 0.000000 2.592971 2.777931 2.181051 4.308819 3.921281 4.975579 3.719026 5.365218 2.801827 4.432631 5.488613 3.134519 6.583209 2.172488 1.114344 4.639134 6.768044 3.413553 7.682092 2.632572 2.975142 2.973664 3.056775 4.187856 7.766603 4.499551 5.996280 4.968653 5.197850 4.819450 3.104938 6.829016 3.083311 2.631248 1.790430 0.000000 6.734646 4.974358 7.163215 4.738690 5.722584 5.158470 3.447628 5.691456 5.620875 2.176576 6.820691 3.915475 5.777513 7.110933 6.596433 1.095839 7.841029 3.438086 6.950182 6.457854 7.606458 5.771419 6.538153 2.178692 7.901932 6.756765 5.984562 4.619701 2.500677 7.083496 5.011978 5.167921 8.197606 6.986356 7.201422 5.509996 0.000000 6.130107 7.334094 8.942002 4.742824 5.153759 5.749862 5.563175 3.448529 6.234810 6.825686 2.177089 5.397407 3.917067 7.387876 7.481727 7.764401 1.095901 6.542681 3.438796 9.749205 9.421182 9.949671 9.581200 7.647475 2.179036 4.570613 5.679148 6.792659 7.242594 2.503764 4.611272 5.013627 7.602066 8.228652 7.006786 7.141007 8.755474 0.000000 5.467349 5.236517 5.239518 4.712739 5.475897 5.996775 3.450753 5.173567 5.209853 3.917132 5.411650 2.175606 5.862419 5.648015 4.502660 3.438100 6.272925 1.096322 6.665325 5.406647 5.081969 4.584560 4.189399 2.180794 6.853182 6.116316 6.927518 6.113819 5.012808 5.266110 2.501919 6.055166 6.466064 6.152995 4.449633 3.584634 4.346421 6.748469 0.000000 7.986124 7.913733 10.784847 4.709818 5.932224 5.352009 5.300083 3.449581 7.276612 5.784338 3.918067 5.848769 2.175796 9.335911 9.401351 6.696747 3.438342 6.754901 1.095926 11.032910 11.382211 10.950411 11.028450 7.142794 2.180250 5.936288 4.998669 6.113207 5.755808 5.014566 5.854481 2.506084 9.961887 9.805567 9.355320 8.630961 7.296159 4.346393 7.387376 0.000000 3.851710 2.977552 2.149379 5.833233 5.208757 5.929324 5.242270 7.190183 3.777359 5.394523 7.579588 5.118847 8.303063 2.863966 2.568178 5.431459 8.949128 5.152604 9.568635 1.102970 3.299975 2.240128 3.357566 5.312577 9.860800 5.927069 6.949364 5.487230 5.857701 6.966986 5.416017 8.298473 3.703030 2.272672 3.641687 2.520653 5.922013 9.414072 5.467513 10.442364 0.000000 5.188242 4.732191 2.127668 7.532469 6.872324 7.693313 6.888860 8.823044 5.414886 7.051043 9.078655 6.556278 9.976392 3.879212 3.373263 6.900474 10.404829 6.388684 11.195976 1.105762 2.784857 2.215370 3.101206 6.568709 11.394220 7.488953 8.703143 7.272919 7.574395 8.371937 6.754438 10.018860 4.358428 3.386948 4.217480 3.696608 7.329171 10.763114 6.458172 12.093576 1.789996 0.000000 5.810731 6.208127 2.118336 8.293786 7.762433 8.869712 7.598135 9.279104 6.459849 8.080271 9.187744 6.786816 10.507545 4.499114 3.406479 7.833494 10.329372 6.484852 11.519091 2.708393 1.107561 2.914332 2.199817 7.051479 11.442096 8.180370 9.879193 8.729400 8.861678 8.366355 6.672781 10.773911 4.641826 4.664853 3.536579 3.985765 8.463654 10.461768 6.112421 12.477516 3.768291 2.696756 0.000000 4.999424 5.837559 2.148061 7.313809 6.883094 8.108775 6.691374 8.085606 5.783502 7.417295 7.816944 5.699514 9.333973 3.964037 2.648453 7.288995 8.851115 5.524824 10.216077 3.325585 1.103424 3.422140 2.249124 6.393527 10.002232 7.183286 9.076209 8.170587 8.293082 6.972950 5.370130 9.734828 4.081931 4.529942 2.262942 3.214143 8.091573 8.896196 5.031906 11.199814 4.162213 3.822183 1.787804 0.000000 5.155866 4.139265 3.115819 6.011304 6.002395 6.531922 4.884890 7.223401 4.880982 4.802934 7.697155 4.406770 8.139747 4.488807 3.432600 4.245985 8.949951 3.788008 9.332242 2.226676 3.283998 1.103792 2.215778 3.694811 9.700985 6.851783 7.625066 6.109794 5.538900 7.264632 4.932549 8.068905 5.401326 4.336561 4.167263 2.812281 4.668784 9.471010 3.911592 10.106534 2.410961 3.040895 3.924986 4.098504 0.000000 6.315724 5.457794 3.314430 7.701603 7.517699 8.119533 6.645787 8.934425 6.246221 6.540761 9.330539 6.138120 9.898102 5.306112 4.276605 5.928696 10.586254 5.477252 11.088747 2.219317 3.149123 1.104459 2.221368 5.359494 11.406930 8.306262 9.203879 7.641357 7.207018 8.801430 6.561944 9.834411 6.020706 5.019890 4.974119 4.065421 6.203777 11.033905 5.421613 11.879888 2.878035 2.367004 3.264957 4.175140 1.781323 0.000000 6.621991 6.488572 3.378700 8.092783 8.018628 8.876916 7.022089 9.032749 6.888860 7.261140 9.123802 6.068072 10.054571 5.643377 4.216183 6.629588 10.203890 5.291292 11.043698 3.331141 2.228054 2.234944 1.104340 5.617277 11.115784 8.633049 9.949243 8.669093 8.157479 8.517375 6.198444 10.204284 6.153662 5.815387 4.372343 4.152670 7.145636 10.464390 4.767903 11.884734 4.274332 3.696424 2.438419 2.790936 2.912454 2.403330 0.000000 5.299132 5.271934 2.923872 6.436436 6.475274 7.351596 5.381158 7.291939 5.503694 5.787130 7.366943 4.335588 8.315450 4.617890 3.105897 5.301067 8.434423 3.656003 9.274159 3.151848 2.203536 2.208336 1.105760 4.245520 9.331535 7.076813 8.403605 7.264146 6.749313 6.802731 4.418880 8.520281 5.259725 4.980720 3.180744 2.758032 6.003537 8.725726 3.141350 10.128761 3.797308 3.976594 3.084184 2.468081 2.358063 3.015317 1.784585 0.000000 6.770069 5.622512 6.304122 5.460832 6.391039 6.386997 3.942906 6.207304 6.075421 3.444182 6.932008 3.443224 6.547925 6.882472 5.877896 2.181343 7.861368 2.183239 7.523377 5.841955 6.269747 4.737507 4.988098 1.095868 8.132332 7.297497 7.333116 6.121432 4.345744 7.005437 4.347214 6.304513 7.881792 7.012361 6.227682 4.825742 2.513246 8.567930 2.515361 8.010452 5.729674 6.768329 7.139007 6.610833 3.747293 5.205850 5.389194 4.259179 0.000000 7.928734 8.566096 10.778262 5.460281 6.342546 6.341692 6.198169 3.941567 7.644701 7.125068 3.444333 6.321182 3.443183 9.271672 9.325898 8.033203 2.181226 7.330334 2.182606 11.355078 11.263396 11.375614 11.154260 8.131112 1.095770 5.982698 6.041279 7.318116 7.350770 4.347867 5.882277 4.349226 9.666077 9.970107 9.003999 8.762947 8.851084 2.513209 7.686379 2.514184 10.913040 12.416599 12.349616 10.850188 10.704585 12.402390 12.002559 10.221037 9.005660 0.000000 C22H25NO2 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 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,16,18,17,19,22,23,10,12,11,13,20,21,15,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:50OO1NCCCC3C3C3C3C3C3C3CCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s3s14;s10;s11;s12;s13;s3;s3;s20;s21s22;s16s18;s17s19;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3703904 0.1298511 0.1185352 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= 20100 NPrTT= 102075 LenC2= 17410 LenP2D= 53768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 287 289 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.68236211798 -1056.81352377237 -0.131161654392 -1056.87657365061 -0.063049878239 -1056.22888955090 0.647684099713 -1057.02874800920 -0.799858458302 -1057.08439046459 -0.055642455392 -1057.08709771410 -0.002707249509 -1057.08721187502 -0.000114160923 -1057.08724133503 -0.000029460010 -1057.08728440284 -0.000043067803 -1057.08728917416 -0.000004771327 -1057.08728387525 0.000005298908 -1057.08729143716 -0.000007561901 -1057.08729169934 -0.000000262183 -1057.08729170198 -0.000000002637 -1057.08729170210 -0.000000000122 -1057.08729170219 -0.000000000096 -1057.08729170225 -0.000000000053 -1057.08729170 18 1.051664180458e+03 -6.767731459268e+03 2.504965114730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.53D+02 5.94D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.01D+02 1.45D+00. 150 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 3.40D-01 4.61D-02. 150 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.06D-04 6.78D-04. 94 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.93D-08 1.68D-05. 8 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.95D-12 9.46D-08. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.04D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.305 -10.959 222.736 -1.567 20.683 212.788 424.362 -15.337 415.358 0.542 78.787 429.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9490.800S 2017-11-23T01:08:25.000+01:00 -18.79905 -18.75361 -13.98395 -10.02303 -9.94309 -9.94015 -9.92518 -9.92112 -9.91832 -9.91655 -9.91163 -9.91053 -9.90979 -9.90956 -9.90902 -9.90797 -9.90736 -9.90687 -9.90635 -9.90594 -9.90538 -9.90445 -9.90415 -9.88768 -9.88453 -0.99895 -0.92241 -0.84015 -0.81776 -0.77487 -0.76995 -0.70716 -0.69031 -0.67776 -0.67517 -0.67356 -0.66323 -0.64294 -0.61165 -0.58093 -0.56375 -0.54902 -0.54391 -0.54031 -0.51333 -0.50931 -0.50464 -0.48697 -0.48012 -0.46392 -0.44842 -0.43620 -0.43092 -0.42086 -0.40945 -0.40924 -0.40468 -0.39921 -0.39676 -0.39052 -0.39005 -0.37869 -0.37560 -0.37268 -0.36350 -0.35944 -0.34959 -0.34027 -0.33218 -0.32925 -0.32130 -0.31779 -0.31120 -0.31045 -0.30624 -0.30148 -0.29688 -0.29366 -0.29077 -0.28689 -0.27891 -0.27033 -0.26153 -0.24992 -0.23142 -0.22959 -0.22670 -0.22034 -0.21243 -0.16172 -0.05456 -0.04642 -0.03973 -0.03476 -0.03054 0.04553 0.07248 0.08144 0.08374 0.08650 0.08973 0.09262 0.09714 0.09990 0.10146 0.10443 0.11392 0.11647 0.12043 0.12848 0.13014 0.13196 0.13364 0.13938 0.14115 0.14261 0.14770 0.15027 0.15402 0.16134 0.16398 0.17117 0.17643 0.17992 0.18855 0.19176 0.20044 0.20265 0.20919 0.21488 0.21577 0.21628 0.22268 0.22718 0.23345 0.23706 0.24589 0.24922 0.25170 0.25456 0.26159 0.26294 0.26625 0.27207 0.27491 0.28322 0.28577 0.29069 0.29629 0.29962 0.30243 0.30864 0.31031 0.32554 0.32957 0.33493 0.33820 0.33871 0.34575 0.34968 0.35562 0.36107 0.36538 0.36610 0.36938 0.37425 0.37542 0.38202 0.38782 0.39218 0.39476 0.39942 0.40505 0.40712 0.40938 0.41352 0.41513 0.41703 0.42663 0.42811 0.43527 0.44226 0.44753 0.45002 0.45585 0.45862 0.46571 0.47043 0.47672 0.48501 0.48931 0.49830 0.50325 0.50915 0.51818 0.51983 0.52583 0.54786 0.55192 0.56625 0.57153 0.58081 0.59844 0.61240 0.61772 0.62433 0.63125 0.63518 0.64108 0.65836 0.68952 0.70241 0.71916 0.72114 0.73044 0.74059 0.75684 0.77203 0.78616 0.80571 0.81118 0.83673 0.85499 0.86312 0.87549 0.89619 0.90106 0.91594 0.92240 0.92348 0.93287 0.93587 0.94691 0.96349 0.96950 0.98736 0.99107 0.99718 1.00453 1.01177 1.02461 1.03560 1.03892 1.05459 1.06957 1.07806 1.08611 1.10153 1.12109 1.12317 1.13828 1.14700 1.15909 1.17273 1.18653 1.19948 1.21148 1.21611 1.22956 1.25697 1.26784 1.28169 1.29093 1.29365 1.32993 1.36513 1.38628 1.41174 1.42427 1.50409 1.51120 1.51719 1.54741 1.75910 1.79051 22.28120 22.39997 22.43300 22.48378 22.53549 22.53618 22.55558 22.56179 22.57931 22.58919 22.60305 22.61956 22.63752 22.65374 22.66247 22.68293 22.68615 22.68924 22.69481 22.69859 22.77168 22.79711 31.54361 41.53721 41.57661 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 49 50 O O N C C C C 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 H -0.270301 -0.248270 -0.079057 0.015096 -0.348862 -0.603599 0.469186 0.481389 0.234959 -0.413342 -0.431385 -0.407464 -0.414000 -0.316111 -0.335904 -0.232182 -0.239320 -0.231132 -0.225288 -0.443647 -0.444994 -0.438557 -0.449747 -0.248198 -0.240182 0.288666 0.252483 0.267619 0.232664 0.251001 0.235230 0.236714 0.237198 0.237959 0.209349 0.243518 0.224837 0.227030 0.221830 0.225823 0.242420 0.229366 0.213861 0.228241 0.240652 0.216519 0.214607 0.225361 0.228697 0.229268 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 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.270301 -0.248270 -0.079057 0.015096 -0.060196 -0.083497 0.469186 0.481389 0.234959 -0.180678 -0.180384 -0.172235 -0.177286 0.159046 0.116964 -0.007345 -0.012290 -0.009302 0.000535 0.028139 -0.002892 0.018614 -0.009778 -0.019502 -0.010914 0.00000 3.95020131e-01 4.08614529e-01 -5.74921629e-01 2.76305413e+02 -1.09588581e+01 2.22735523e+02 -1.56669993e+00 2.06826710e+01 2.12787656e+02 -7.2147 -2.7075 -0.0008 -0.0006 -0.0004 3.7989 12.6310 17.6551 25.5161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4219 17.5091 25.3694 29.8097 39.0910 44.6655 55.0571 62.9572 76.6584 88.6881 112.4710 139.2235 170.7591 176.4456 222.6682 240.6653 254.6712 268.7226 285.6945 306.8115 354.0044 375.4631 383.1439 401.3978 403.2705 425.8173 469.0879 489.6047 547.1256 555.7918 588.4843 615.1928 615.4942 617.1844 645.6276 656.5169 678.1452 700.2819 708.4521 725.8873 758.2244 762.9399 776.2411 789.1759 825.8432 829.8807 834.0138 848.3083 855.1847 855.9228 864.1116 879.3125 896.7259 911.2746 921.6290 926.4791 938.0637 972.1738 975.0649 979.3255 987.3528 990.7693 992.4218 994.0664 998.2102 1019.8891 1020.9472 1027.0966 1040.4314 1048.0243 1062.7373 1076.0763 1080.4221 1081.0847 1082.4089 1103.9850 1106.0414 1128.8277 1140.9361 1151.6651 1171.3673 1171.9376 1172.4095 1186.0209 1189.8773 1199.9116 1219.5398 1240.8149 1255.8895 1267.9001 1287.5414 1290.1793 1299.1578 1300.9576 1311.7836 1312.7416 1317.4745 1318.1968 1332.8279 1370.0855 1375.1275 1378.0883 1389.3071 1432.3631 1434.6330 1448.9917 1453.4772 1464.5825 1471.1185 1472.2809 1481.0199 1482.8005 1485.0487 1490.3042 1587.6084 1589.4511 1610.1083 1612.5206 1626.8946 2914.9989 2985.6677 2997.7997 2999.3283 3017.7116 3038.6628 3043.0711 3054.8080 3069.9661 3075.5631 3090.3615 3102.8643 3118.0151 3120.5625 3123.7794 3126.4735 3129.4863 3136.3775 3137.7027 3146.1610 3146.7365 3162.2451 3162.8386 3163.4956 3208.4838 4.5424 4.7991 3.4902 3.5645 3.8096 4.7790 4.4166 4.4533 1.7842 6.8668 3.8606 3.0428 4.4560 4.5916 3.8004 4.5153 4.2128 3.7571 4.2612 3.3324 3.2221 4.2269 2.4033 2.8284 2.8421 2.5333 3.6831 4.5592 3.3954 4.5020 4.5177 3.3733 3.8465 4.7037 3.5378 3.6143 5.9463 1.8050 1.6557 4.2716 1.9603 1.5843 2.0543 1.8547 1.9396 2.2888 1.9463 1.2762 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