Gaussian 09 GINC-KIMIK2069 CBGUSER 000209339 EM64L-G09RevD.01 12-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 298.2301999999998 0 1 AuxInfo=1/0/N:9,24,22,23,20,21,5,8,13,14,16,17,6,7,10,11,18,4,12,15,19,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s6;s1s7;s8;s12;s12;;s13s15;s14s15;s2s15;s2;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18297.inp" -scrdir="/scratch/" chk=000209339.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209339 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 16 16 14 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 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 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 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 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 10 11 18 19 4 6 7 5 9 25 8 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 40 13 14 16 41 17 42 16 17 18 43 44 45 46 20 21 22 47 23 48 24 49 24 50 51 1.4421 1.4419 1.4647 1.375 1.5125 1.5033 1.5018 1.5487 1.5354 1.1243 1.5354 1.1074 1.1093 1.5361 1.1114 1.1123 1.5375 1.1105 1.1111 1.5033 1.1082 1.1126 1.0981 1.0946 1.0956 1.1037 1.1042 1.1044 1.1037 1.4041 1.4039 1.3957 1.0883 1.3958 1.0885 1.4027 1.4025 1.5019 1.0895 1.0895 1.1045 1.1046 1.4 1.4125 1.4008 1.083 1.3895 1.0869 1.3948 1.09 1.4046 1.09 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 10 18 4 4 6 3 3 3 5 5 9 4 4 4 8 8 26 3 3 3 10 10 28 3 3 3 11 11 30 5 5 5 12 12 32 4 4 4 34 34 35 1 1 1 6 6 37 1 1 1 7 7 39 8 8 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 2 2 2 15 15 45 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 19 6 7 7 5 9 25 9 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 6 37 38 37 38 38 7 39 40 39 40 40 13 14 14 16 41 41 17 42 42 17 18 18 15 43 43 15 44 44 15 45 46 45 46 46 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 51 51 111.9879 117.9653 110.917 111.9795 108.6001 109.9499 110.4181 110.6926 110.1738 107.3844 108.1593 113.4797 108.8603 109.7322 109.7217 109.3374 105.3937 108.8894 112.7551 108.7065 109.6908 109.478 107.2693 108.8742 108.9451 112.7786 108.9455 109.8299 107.3941 110.7451 110.0983 109.4218 110.6716 111.0496 104.6895 111.2664 112.1158 111.0089 107.6683 107.3384 107.2107 110.523 102.4536 108.9367 112.2648 111.7853 110.4563 110.8525 108.8741 102.4193 111.6581 112.1875 110.4418 120.3603 120.2902 119.3469 120.3469 119.8872 119.7652 120.3535 119.8654 119.7809 119.6331 120.1861 120.18 120.1587 119.8394 120.0002 120.1545 119.8414 120.0025 103.661 108.43 108.4376 112.9502 112.9342 110.0624 125.6378 112.5147 121.8474 118.2102 121.9194 119.8704 118.5185 119.395 122.0865 120.9008 119.1929 119.9063 120.6048 119.7334 119.6618 119.9183 120.2618 119.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 19 19 19 18 18 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 9 9 9 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 32 32 33 33 8 8 14 14 8 8 13 13 12 12 41 41 12 12 42 42 17 17 18 18 16 16 18 18 16 16 16 17 17 17 2 2 21 21 2 2 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 11 11 11 18 18 18 19 19 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 37 38 7 39 40 15 45 46 20 21 5 9 25 5 9 25 10 28 29 10 28 29 11 30 31 11 30 31 8 26 27 8 26 27 8 26 27 34 35 36 34 35 36 34 35 36 12 32 33 12 32 33 12 32 33 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 13 14 13 14 13 14 16 41 16 41 17 42 17 42 15 43 15 43 15 44 15 44 13 43 13 43 14 44 14 44 2 45 46 2 45 46 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 58.1876 177.9884 -65.0005 -57.9468 65.2558 -177.793 179.952 -59.7848 59.7038 0.0002 179.9997 61.7654 -176.4583 -56.7164 -176.7353 -54.9591 64.7829 -176.6639 61.3509 -57.4585 59.8739 -62.1113 179.0792 177.7384 59.0452 -60.0944 -59.4386 -178.1318 62.7285 58.54 -178.9682 -64.0997 -63.3817 59.1101 173.9787 179.0406 -58.4676 56.401 -46.3728 74.2721 -165.8472 75.2711 -164.084 -44.2033 -167.6316 -46.9867 72.8939 -171.7791 65.4992 -49.041 66.2069 -56.5148 -171.055 -48.9217 -171.6434 73.8164 -58.9004 -172.6084 62.6186 64.9241 -48.7838 -173.5568 -177.6233 68.6688 -56.1042 58.2655 -63.3166 172.0873 176.9584 55.3764 -69.2198 -65.6692 172.7487 48.1526 -85.3165 94.0896 37.0715 -143.5224 152.896 -27.6979 179.6549 -0.0372 0.2433 -179.4488 -179.6788 0.1658 -0.2668 179.5778 0.3394 -179.1823 -179.9681 0.5102 -0.2925 179.2421 179.8627 -0.6027 -0.8963 178.6246 179.4437 -1.0353 0.8729 -178.6609 -179.4671 0.9991 90.0929 -27.0518 -152.7614 -89.5653 153.2901 27.5805 -179.9976 -0.0022 0.0029 179.9983 179.998 -0.0023 -0.0025 179.9972 -0.002 179.9967 -179.9975 0.0012 0.0012 -179.9978 -179.9986 0.0025 0.0007 179.9979 -179.9979 -0.0008 -0.0003 -179.9975 179.9986 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 14855 LenP2D= 45403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00112 0.00272 0.00308 0.00419 0.00507 0.00582 0.00754 0.00862 0.01145 0.01465 0.01571 0.01854 0.01999 0.02031 0.02047 0.02068 0.02076 0.02078 0.02080 0.02088 0.02098 0.02098 0.02104 0.02112 0.02113 0.02115 0.02128 0.02158 0.02164 0.03099 0.03556 0.04032 0.04170 0.04256 0.04726 0.04974 0.05010 0.05095 0.05355 0.05469 0.05499 0.05619 0.05669 0.05907 0.06202 0.06275 0.06531 0.07343 0.08564 0.08653 0.08893 0.08959 0.09139 0.09393 0.10926 0.11315 0.11656 0.11890 0.12586 0.13029 0.13317 0.13813 0.15405 0.15782 0.15965 0.15994 0.15996 0.16000 0.16000 0.16004 0.16006 0.16017 0.16046 0.16069 0.16381 0.16507 0.17680 0.19594 0.21591 0.21924 0.21996 0.22001 0.22064 0.22311 0.22572 0.22977 0.23467 0.24042 0.24756 0.24965 0.25256 0.25935 0.27036 0.27760 0.28646 0.28921 0.29200 0.29484 0.31214 0.31334 0.31982 0.32054 0.32113 0.32431 0.32448 0.32497 0.32598 0.32724 0.32878 0.32965 0.33129 0.33184 0.33223 0.33233 0.33286 0.33375 0.33852 0.34153 0.34332 0.34633 0.34815 0.34834 0.34867 0.34915 0.34990 0.35061 0.35130 0.35292 0.35494 0.36141 0.37055 0.38407 0.39332 0.41363 0.41550 0.41644 0.42156 0.44730 0.45067 0.45359 0.45544 0.45841 0.46107 0.46709 0.48892 0.51638 RFO step: Lambda=-1.24638258D-08. 1 2 3 0.00198087 0.00000180 0.00000000 0.00000091 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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-2.94107 1.31051 -2.85189 -0.77403 -2.94805 -0.82726 1.25060 -3.04568 1.11123 -0.90911 1.12698 -0.99930 -3.01964 -0.87870 -3.00498 1.25786 -1.01946 -3.06954 1.10199 1.12301 -0.92707 -3.03873 -3.11942 1.11369 -0.99796 1.02447 -1.09648 3.07465 3.11882 0.99787 -1.11417 -1.11826 3.04398 0.93193 -1.50548 1.60309 0.61289 -2.56172 2.67005 -0.50457 3.10581 -0.04191 -0.00368 3.13178 -3.10804 0.04625 0.00151 -3.12738 0.00097 -3.13776 -3.13447 0.00999 0.00342 3.14137 3.13225 -0.01299 0.00394 -3.14051 -3.13379 0.00494 -0.00610 3.13912 3.13164 -0.00632 1.69809 -0.38746 -2.50705 -1.43956 2.75807 0.63848 -3.14152 0.00185 0.00091 -3.13891 -3.14142 0.00029 -0.00058 3.14113 -0.00043 3.14151 3.13942 -0.00182 -0.00023 -3.14146 3.14124 0.00001 -0.00037 3.14135 3.14087 -0.00060 0.00070 -3.14101 -3.14126 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.009108 0.001981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.273182e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 10 11 18 19 4 6 7 5 9 25 8 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 40 13 14 16 41 17 42 16 17 18 43 44 45 46 20 21 22 47 23 48 24 49 24 50 51 1.47 1.4708 1.4871 1.4061 1.5013 1.4906 1.49 1.5545 1.5472 1.1236 1.5545 1.1076 1.1063 1.537 1.1199 1.1042 1.5369 1.1033 1.1203 1.5198 1.1063 1.1055 1.1048 1.1036 1.1049 1.1027 1.1123 1.112 1.1028 1.419 1.4199 1.4114 1.0972 1.4105 1.0973 1.4164 1.4171 1.5091 1.0969 1.0967 1.1088 1.1093 1.4184 1.4187 1.4153 1.094 1.4081 1.0945 1.4115 1.0961 1.4176 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 10 18 4 4 6 3 3 3 5 5 9 4 4 4 8 8 26 3 3 3 10 10 28 3 3 3 11 11 30 5 5 5 12 12 32 4 4 4 34 34 35 1 1 1 6 6 37 1 1 1 7 7 39 8 8 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 2 2 2 15 15 45 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 19 6 7 7 5 9 25 9 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 6 37 38 37 38 38 7 39 40 39 40 40 13 14 14 16 41 41 17 42 42 17 18 18 15 43 43 15 44 44 15 45 46 45 46 46 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 51 51 108.8389 117.1742 112.506 113.1908 108.8973 111.3175 111.365 109.3374 110.3714 106.6346 107.6276 114.0924 107.7897 110.6218 109.5464 108.9574 105.4717 110.7694 111.1812 109.7814 109.1789 108.105 107.7246 110.5967 109.5997 111.3399 108.1072 109.0739 108.0313 111.7964 109.1348 108.1021 109.9308 110.9639 106.758 110.881 112.5119 109.4971 108.3393 108.2953 107.1626 111.6312 105.6098 109.6219 110.8814 109.4592 109.5644 111.6526 109.6408 105.593 109.3628 110.904 109.6201 121.0567 120.89 118.0275 121.01 119.3008 119.6882 121.0565 119.2347 119.7049 118.5793 120.8747 120.5456 120.6846 119.8816 119.4337 120.6411 119.9565 119.4021 107.9376 108.9765 108.6042 111.2223 111.2622 108.7755 124.7046 115.1154 120.1801 119.2772 121.2889 119.4338 119.7981 118.5554 121.6465 120.9148 119.1146 119.9706 120.5727 119.3681 120.0592 119.2571 120.3714 120.3716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 19 19 19 18 18 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 9 9 9 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 32 32 33 33 8 8 14 14 8 8 13 13 12 12 41 41 12 12 42 42 17 17 18 18 16 16 18 18 16 16 16 17 17 17 2 2 21 21 2 2 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 11 11 11 18 18 18 19 19 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 37 38 7 39 40 15 45 46 20 21 5 9 25 5 9 25 10 28 29 10 28 29 11 30 31 11 30 31 8 26 27 8 26 27 8 26 27 34 35 36 34 35 36 34 35 36 12 32 33 12 32 33 12 32 33 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 13 14 13 14 13 14 16 41 16 41 17 42 17 42 15 43 15 43 15 44 15 44 13 43 13 43 14 44 14 44 2 45 46 2 45 46 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 57.5787 178.1704 -63.8776 -57.7881 63.5735 -178.4086 178.4522 -60.6396 57.7118 0.7629 -179.2835 60.7225 -175.6424 -56.8331 -175.2981 -51.663 67.1463 -176.9604 61.4542 -57.6461 56.7135 -64.8718 176.0278 177.2666 58.1717 -61.2923 -56.8027 -175.8976 64.6385 58.0768 179.9729 -65.1873 -66.1216 55.7744 170.6143 177.2576 -60.8464 53.9935 -49.0935 72.4165 -168.5318 75.0776 -163.4124 -44.3607 -168.9206 -47.4105 71.6411 -174.5652 63.6081 -52.1456 64.5108 -57.3159 -173.0696 -50.4036 -172.2302 72.0161 -58.4026 -175.8609 63.1479 64.3528 -53.1055 -174.0967 -178.7209 63.8208 -57.1704 58.7066 -62.816 176.1721 178.7007 57.1781 -63.8338 -64.0639 174.4135 53.4015 -86.096 92.0183 35.2716 -146.6141 153.1353 -28.7504 177.9599 -2.3949 -0.2069 179.4383 -178.0865 2.6395 0.0835 -179.1905 0.0536 -179.7833 -179.5903 0.5728 0.1951 179.9862 179.4658 -0.7432 0.2236 -179.9388 -179.5596 0.278 -0.3463 179.8615 179.4376 -0.3545 97.2502 -22.2461 -143.6858 -82.5288 157.975 36.5353 -179.9976 0.0995 0.0511 -179.8519 -179.9881 0.0184 -0.0323 179.9742 -0.024 179.9948 179.8808 -0.1004 -0.0141 -179.9915 179.9792 0.0017 -0.0216 179.9853 179.9594 -0.0337 0.0409 -179.9661 -179.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:9,24,22,23,20,21,5,8,13,14,16,17,6,7,10,11,18,4,12,15,19,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s6;s1s7;s8;s12;s12;;s13s15;s14s15;s2s15;s2;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6081706 0.0648121 0.0624716 -9.93558 -9.93523 -9.93041 -9.91878 -9.91876 -9.90967 -9.90862 -9.90239 -9.90236 -9.90040 -9.89915 -9.89885 -9.89798 -9.89785 -9.89398 -9.89251 -9.89099 -9.88990 -9.88379 -0.97406 -0.94356 -0.83547 -0.78985 -0.77370 -0.73318 -0.70800 -0.69940 -0.67993 -0.67939 -0.67453 -0.64998 -0.62028 -0.61266 -0.58782 -0.57091 -0.55333 -0.54786 -0.53158 -0.51990 -0.51416 -0.49478 -0.48346 -0.45569 -0.45058 -0.43860 -0.43216 -0.42328 -0.42226 -0.41546 -0.41130 -0.40641 -0.39957 -0.39493 -0.38781 -0.38037 -0.37530 -0.37458 -0.36908 -0.36471 -0.35540 -0.35107 -0.34039 -0.33304 -0.32574 -0.32433 -0.32009 -0.31811 -0.31525 -0.30934 -0.30558 -0.30362 -0.29286 -0.28187 -0.27633 -0.27428 -0.27331 -0.24857 -0.22820 -0.22477 -0.21611 -0.19978 -0.18650 -0.17366 -0.03818 -0.03553 -0.03080 -0.01571 0.05828 0.06752 0.07223 0.07928 0.08685 0.08867 0.09329 0.09773 0.10675 0.10999 0.11499 0.11789 0.12141 0.12541 0.12931 0.13438 0.13744 0.14028 0.14186 0.14663 0.14745 0.14934 0.15262 0.15830 0.16198 0.16359 0.16618 0.16686 0.17028 0.18044 0.18456 0.18948 0.19331 0.19630 0.19779 0.20387 0.20579 0.20920 0.21658 0.22154 0.22653 0.22798 0.23264 0.25030 0.25398 0.25664 0.26655 0.27015 0.27170 0.27714 0.27993 0.28320 0.28934 0.29817 0.30244 0.30406 0.31418 0.32082 0.32345 0.33286 0.33334 0.33560 0.33950 0.34063 0.34378 0.35521 0.35658 0.36032 0.36825 0.37007 0.37383 0.37592 0.37898 0.38402 0.38817 0.39175 0.39401 0.40315 0.40653 0.41207 0.41281 0.41841 0.42035 0.42944 0.43230 0.43573 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2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.4010 1.9497 -0.3996 2.0303 -144.5837 -144.9153 -139.5120 -12.9499 -7.8592 0.4307 -1.5800 -1.9116 3.4917 -12.9499 -7.8592 0.4307 152.9987 23.4499 17.3521 41.9399 91.2731 -14.1320 47.2309 -14.7513 4.3430 -19.5840 -19483.1293 -1670.5849 -927.1576 -832.7697 24.1813 35.1232 49.9770 153.5580 34.2751 -4045.2807 -3289.5165 -439.5097 -77.1960 43.9991 -1.6892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:9,24,22,23,20,21,5,8,13,14,16,17,6,7,10,11,18,4,12,15,19,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s6;s1s7;s8;s12;s12;;s13s15;s14s15;s2s15;s2;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6178544 0.0614841 0.0591903 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= 271 272 272 272 272 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 14647 LenP2D= 44706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.50D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 272 272 272 272 272 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.82616035602 -1019.95909452938 -0.132934173363 -1020.19218168616 -0.233087156772 -1020.19400656389 -0.001824877737 -1020.21564152270 -0.021634958805 -1020.21670783647 -0.001066313769 -1020.21676857245 -0.000060735981 -1020.21677903263 -0.000010460179 -1020.21662397116 0.000155061467 -1020.21663076136 -0.000006790197 -1020.21662920535 0.000001556007 -1020.21663118223 -0.000001976881 -1020.21663122420 -0.000000041970 -1020.21663122473 -0.000000000531 -1020.21663122480 -0.000000000070 -1020.21663122481 -0.000000000005 -1020.21663122 16 1.015781507927e+03 -6.152298368533e+03 2.227289827225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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. -1.57773446e-01 7.67084526e-01 -1.57203776e-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 51 8 8 7 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 1 1 -0.011098890 -0.015481124 0.005168547 -0.010724303 0.001305087 0.002474425 -0.001646670 -0.000901391 0.015134711 0.001398952 -0.001262110 -0.003069186 -0.002440968 -0.003285318 0.007710162 0.007909986 0.002351971 -0.012008918 0.001514001 0.006760488 -0.012495870 -0.008242219 0.000090073 -0.009621248 -0.002676666 0.001470180 -0.001115394 0.003825316 -0.006708886 0.006623818 -0.008410686 0.002146093 0.004866160 -0.010246138 0.003666686 -0.003578671 -0.000315344 0.003520782 0.003010402 -0.002007493 -0.004460583 0.000951201 0.009464015 0.001370271 -0.011194986 0.004243171 0.004622518 0.000831921 0.002704778 -0.005455352 -0.001880453 -0.003159073 -0.000610124 0.004144147 -0.002366402 -0.003016995 0.012075422 -0.000250276 0.000966463 -0.003203910 0.001268421 0.000217836 -0.001572971 0.007639170 0.000792359 -0.007817053 0.004860221 -0.003879320 0.010409054 0.009517992 -0.002682773 0.003132266 -0.000659417 -0.001529568 -0.002155557 -0.000899663 0.000383365 0.000447320 0.000944998 0.002911794 -0.000500944 -0.002823667 0.000682505 0.003320368 -0.005879024 -0.001857980 -0.000698971 0.001138985 -0.004310272 0.000252527 0.000756817 -0.002358016 0.004123218 0.001775899 0.000493700 0.002156349 0.002276922 0.000168135 0.004593600 0.000086585 -0.000837587 -0.004549133 -0.005349387 0.001563992 0.002752633 0.004140164 0.003094497 0.003744496 0.007307969 0.001232688 -0.001053229 0.005807656 0.002159192 -0.002974703 0.000476951 0.005897627 -0.003393907 -0.001277073 0.007183049 -0.002059042 -0.002824374 0.005014625 0.001068071 -0.004401677 -0.003432050 -0.001404680 0.003840437 0.003164695 -0.000244277 0.002553466 -0.003672616 -0.002164926 -0.000463045 0.002422592 -0.003453444 -0.000854760 0.000008168 -0.004086016 -0.002312581 0.002323829 -0.006648638 -0.004097070 0.000188699 0.002037060 0.003073728 0.000248799 -0.002904118 0.000981743 -0.001279980 0.003852630 0.005918522 -0.001400711 0.000969739 0.015481124 0.004742174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.22712656356 -1020.22718229215 -0.000055728591 -1020.22721130639 -0.000029014246 -1020.22721658937 -0.000005282981 -1020.22721583026 0.000000759109 -1020.22721684473 -0.000001014465 -1020.22721686977 -0.000000025038 -1020.22721687050 -0.000000000733 -1020.22721687069 -0.000000000188 -1020.22721687070 -0.000000000015 -1020.22721687 10 1.014934699708e+03 -6.099267775827e+03 2.201232912809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785050 -18.756772 -13.994205 -9.959454 -9.955915 -9.938542 -9.937866 -9.933057 -9.920506 -9.919974 -9.915529 -9.915236 -9.908240 -9.907571 -9.905320 -9.904905 -9.904691 -9.903804 -9.902977 -9.898345 -9.897323 -9.896916 -9.894953 -9.888522 -0.958787 -0.931409 -0.838957 -0.783927 -0.767942 -0.730288 -0.706027 -0.698053 -0.676337 -0.675796 -0.671197 -0.650681 -0.620573 -0.616100 -0.585109 -0.570112 -0.551576 -0.546254 -0.531536 -0.521088 -0.514072 -0.494017 -0.478614 -0.453932 -0.448909 -0.435199 -0.430839 -0.421922 -0.419945 -0.414186 -0.411642 -0.404913 -0.400199 -0.393315 -0.388518 -0.378259 -0.373646 -0.372185 -0.367957 -0.364300 -0.355809 -0.350513 -0.341010 -0.330295 -0.327098 -0.325138 -0.321785 -0.319064 -0.313879 -0.310029 -0.304850 -0.304334 -0.294386 -0.285034 -0.279399 -0.274572 -0.271388 -0.255466 -0.227455 -0.223261 -0.217715 -0.201431 -0.188740 -0.170566 -0.044940 -0.039504 -0.034572 -0.021430 0.053487 0.058635 0.070467 0.077362 0.085588 0.087226 0.091188 0.097545 0.103244 0.106833 0.107252 0.115539 0.117545 0.120441 0.129373 0.133736 0.134516 0.136220 0.139716 0.141902 0.145445 0.146340 0.149847 0.156638 0.159800 0.161878 0.163452 0.166413 0.168041 0.173867 0.181031 0.182028 0.185697 0.188242 0.191278 0.200025 0.202828 0.205120 0.214260 0.218034 0.220771 0.223985 0.227280 0.243868 0.246393 0.253628 0.261635 0.267171 0.269283 0.269483 0.273463 0.279349 0.285655 0.295010 0.298052 0.300437 0.310265 0.318388 0.321528 0.328995 0.330379 0.331222 0.336034 0.338684 0.340721 0.349113 0.352653 0.356876 0.362636 0.366597 0.367293 0.371183 0.375078 0.380519 0.384951 0.389655 0.390918 0.398849 0.402974 0.406326 0.407166 0.411420 0.414538 0.421701 0.423996 0.432137 0.436667 0.438875 0.443220 0.446281 0.449882 0.456988 0.461440 0.467127 0.479559 0.484372 0.488411 0.491038 0.500543 0.519623 0.534769 0.544830 0.565754 0.588987 0.598057 0.604046 0.611326 0.622343 0.633853 0.636471 0.642456 0.658832 0.669600 0.679124 0.697870 0.705016 0.717465 0.734608 0.764249 0.772464 0.776987 0.801762 0.837958 0.848774 0.857324 0.863915 0.872688 0.878969 0.888999 0.904606 0.910454 0.912938 0.924723 0.940036 0.948958 0.969078 0.975300 0.982395 0.985242 0.996830 1.003504 1.006768 1.030747 1.047955 1.052099 1.055590 1.061845 1.090900 1.099083 1.101887 1.110146 1.115752 1.122552 1.129996 1.134588 1.146004 1.161666 1.167523 1.180382 1.186466 1.195797 1.208669 1.222447 1.259860 1.273412 1.297739 1.307313 1.316301 1.322010 1.361161 1.377903 1.461354 1.482581 1.508041 1.510285 1.573114 1.713971 1.807777 22.277455 22.357109 22.460536 22.524532 22.534261 22.553318 22.556996 22.559648 22.575820 22.599386 22.612639 22.633700 22.641128 22.656575 22.664754 22.674926 22.683590 22.702954 22.713374 22.774071 22.793086 31.545137 41.526422 41.570337 29.116130 29.118223 22.049542 15.957264 15.957702 15.958333 15.958301 15.960227 15.957076 15.957196 15.955404 15.954594 15.954672 15.954642 15.956073 15.954525 15.954598 15.956340 15.955112 15.954825 15.956285 15.957197 15.956353 15.956256 2.518435 2.395470 1.783798 1.486226 1.535958 1.469200 1.535185 1.488286 1.588029 1.599067 1.627275 1.620391 1.540748 1.661993 1.558042 1.531795 1.400740 1.478289 1.602924 1.471291 1.351132 1.272254 1.269187 1.099433 1.113827 1.166103 1.381916 1.270014 1.366630 1.125350 1.256895 1.348716 1.229931 1.222537 1.305668 1.333755 1.214362 1.201601 1.220362 1.241759 1.348954 1.120650 1.279109 1.115443 1.352745 1.174898 1.416631 1.387439 1.184801 1.461519 1.390863 1.261345 1.343274 1.294296 1.451548 1.982352 1.499675 2.017976 1.135061 1.131471 1.290161 2.228427 1.682198 1.665070 1.571055 1.370137 1.370581 1.589581 1.875927 1.880107 1.136031 1.127620 1.215705 1.275811 1.243631 1.249806 1.284054 1.320404 1.749653 1.222254 1.352095 1.350018 1.144349 1.433355 1.243847 1.166390 1.288433 1.418524 1.173161 1.224085 1.357311 1.300179 1.296570 1.100892 1.309208 1.358029 1.349253 1.533557 1.722399 1.474331 1.293761 1.594445 1.280969 1.384717 1.441820 1.450062 1.104034 1.050241 1.405990 1.418050 1.328022 1.463607 1.494345 1.297524 1.317019 1.466339 1.258327 1.479502 1.347154 1.478697 1.421195 1.587723 1.563826 1.386933 1.525067 1.644568 1.290763 1.717569 1.836939 1.825604 1.567757 1.499358 1.891584 1.704960 1.612218 1.565712 1.701984 1.766386 1.557605 1.705693 2.086264 1.687384 1.939836 1.742412 1.976571 2.044872 1.974075 2.136606 1.682503 1.940809 1.811755 1.989331 1.950403 2.239009 2.111085 1.916531 1.900114 2.369212 1.818882 1.852247 1.842294 1.859886 1.802458 1.952874 1.973082 2.167393 2.110938 1.880218 1.791741 2.075628 2.152651 2.231257 2.393075 2.217522 2.120580 3.074804 2.411662 3.297034 1.759871 1.930695 1.953804 1.879736 1.716292 2.838767 2.379959 2.425505 2.418499 2.450733 2.467175 2.500551 2.669547 2.472395 2.716822 2.683561 2.678354 2.882900 2.870706 2.897855 2.895405 2.935798 2.969483 2.951713 2.929212 2.993420 2.904200 2.992254 2.942947 2.969962 2.986413 2.972086 3.003825 3.033157 2.928081 2.919649 2.842642 2.834104 2.622998 2.642426 2.642354 2.685007 2.659038 2.658645 2.640972 2.819300 2.885697 2.678953 2.556120 2.597286 2.825875 2.864052 2.686395 2.659743 2.715174 2.766490 2.741844 2.827252 2.954111 2.758907 2.874402 3.019880 2.907129 2.983837 2.919399 3.885304 5.173675 5.369555 57.409338 57.407318 57.405179 57.412592 57.406784 57.411142 57.406760 57.411076 57.408565 57.397183 57.385174 57.392633 57.391792 57.393160 57.388030 57.392248 57.391905 57.385522 57.397143 57.381341 57.382469 80.072248 105.847386 105.841451 1.014934699708D+03 PT9124.500S 2017-11-12T10:32:49.000+01:00 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85942 0.94550 0.88268 1.00861 1.08927 1.33641 0.20363 0.30062 0.47379 1.13233 0.85930 0.94695 0.89845 1.06287 1.27231 1.10605 0.26697 0.42952 0.28034 1.15954 0.83072 0.83678 0.81100 0.90262 0.89441 1.16916 0.07713 0.09025 0.36504 1.17442 0.81407 0.73108 0.56115 0.86444 0.82747 0.87590 0.00675 -0.01734 0.11068 1.17431 0.81412 0.72463 0.64722 0.86712 0.92148 0.86784 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85935 0.95011 0.90111 1.00129 1.06985 1.33082 0.22449 0.29911 0.47357 1.13238 0.85928 0.94879 0.90968 1.03997 1.26651 1.10892 0.27155 0.42879 0.30077 1.15945 0.83083 0.83038 0.78929 0.91009 0.89782 1.18550 0.07298 0.07741 0.37013 1.17442 0.81408 0.73092 0.56348 0.86002 0.82652 0.87917 0.00908 -0.01592 0.11104 1.17433 0.81413 0.72449 0.65188 0.86322 0.92339 0.86180 0.09645 0.26666 0.11006 1.17431 0.81417 0.73245 0.61378 0.92652 0.80550 0.90809 0.15903 0.03727 0.17497 1.17431 0.81418 0.73269 0.61287 0.79258 0.92820 0.91945 0.05508 0.13079 0.17387 1.17424 0.81413 0.71838 0.71171 0.86926 0.93696 0.87551 0.09610 0.26532 0.12509 1.17423 0.81430 0.72313 0.71436 0.91721 0.87136 0.92388 0.22688 0.16579 0.25009 1.17440 0.81414 0.74312 0.61958 0.70989 0.94025 0.93752 0.05662 0.16904 0.16628 1.17440 0.81413 0.74297 0.62135 0.93271 0.73442 0.92041 0.17511 0.05645 0.15819 1.17444 0.81393 0.75684 0.41263 0.90816 0.90667 0.75287 -0.16958 -0.24375 0.17215 1.17438 0.81401 0.75001 0.55543 0.91820 0.92357 0.77245 0.07149 0.17716 0.25665 1.17439 0.81401 0.75028 0.55540 0.92377 0.91577 0.77339 0.12147 0.14314 0.24972 1.17436 0.81395 0.75327 0.40348 0.89113 0.91259 0.79117 -0.18560 -0.21307 0.18478 1.17441 0.81401 0.75308 0.55628 0.92844 0.91972 0.75856 0.12530 0.13786 0.24315 1.17440 0.81400 0.75334 0.55469 0.92179 0.92401 0.76120 0.06294 0.16597 0.24632 1.17438 0.81405 0.74077 0.71173 0.89920 0.93927 0.76079 0.13303 0.20354 0.09952 1.17448 0.81406 0.77891 0.29816 0.76753 0.81652 0.94286 -0.01937 0.15304 -0.08401 1.17432 0.81419 0.74744 0.51927 0.90704 0.82134 0.90889 0.00419 0.27117 0.17718 1.17435 0.81414 0.75047 0.54415 0.92695 0.79907 0.89962 0.09076 0.22423 0.14666 1.17442 0.81412 0.75448 0.53486 0.91317 0.77422 0.91233 0.07033 0.20856 0.07147 1.17443 0.81417 0.75737 0.51253 0.90708 0.77581 0.91675 -0.02337 0.23497 0.12892 1.17439 0.81421 0.75233 0.52572 0.92799 0.79420 0.88988 0.14367 0.22691 0.00779 0.51371 0.29111 0.51395 0.26633 0.51685 0.24975 0.50919 0.29374 0.51632 0.27009 0.51635 0.26118 0.50938 0.30287 0.51462 0.26458 0.51023 0.25213 0.50962 0.25643 0.51333 0.26245 0.51044 0.27146 0.51583 0.26945 0.51200 0.30005 0.51196 0.29837 0.51590 0.27025 0.51625 0.25165 0.51623 0.25385 0.51607 0.25366 0.51568 0.25114 0.51426 0.27355 0.51345 0.27557 0.51759 0.23232 0.51180 0.23815 0.51635 0.26200 0.51609 0.25803 0.51588 0.25746 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 51 O O N 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 H H -0.242134 -0.266655 -0.123894 0.047171 -0.486408 -0.346096 -0.334026 -0.586695 -0.781233 -0.330856 -0.330142 0.515644 -0.413361 -0.421321 0.473944 -0.410782 -0.378667 -0.476290 0.357840 -0.345028 -0.370400 -0.227962 -0.198656 -0.257095 0.195181 0.219719 0.233405 0.197073 0.213590 0.222473 0.187742 0.220808 0.237644 0.233946 0.224222 0.218104 0.214726 0.187957 0.189668 0.213850 0.232109 0.229920 0.230268 0.233171 0.212196 0.210978 0.250090 0.250052 0.221657 0.225885 0.226666 0.00000 -1.25884713e-01 8.16747252e-01 -2.31153083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3200 2.0760 -0.5875 2.1811 -145.5518 -144.4890 -140.9480 -14.4234 -7.1100 -0.5156 -1.8888 -0.8261 2.7149 -14.4234 -7.1100 -0.5156 182.6720 24.9274 14.8967 42.3980 106.0111 -20.4305 45.2410 -13.5241 3.0317 -24.8173 -20648.5106 -1678.6249 -885.9850 -1008.6516 53.3571 38.4234 60.8537 138.1700 48.2607 -4273.7023 -3489.0612 -432.9065 -98.9280 44.8653 -6.3011 0 -1020.2272169 6.061E-9 9.26E-6 -1.4043083,-0.614168,2.0184763,-10.7234325,-5.2860765,-0.3833307 C01 [X(C21H27N1O2)] -0.1258847 0.8167473 -0.2311531 @ 0.000020421 0.000014138 -0.000006212 0.000030417 0.000009573 0.000010346 0.000017231 -0.000018229 -0.000000582 -0.000002860 0.000008003 0.000008120 -0.000002027 0.000003546 -0.000008872 0.000016988 0.000013853 0.000011808 -0.000007135 0.000007167 -0.000004464 -0.000008239 -0.000006205 -0.000000043 -0.000000502 -0.000004139 -0.000008767 -0.000039084 -0.000002996 0.000006753 -0.000001806 -0.000025288 0.000010510 0.000005747 0.000023722 -0.000005948 -0.000011151 -0.000009044 -0.000006200 0.000007602 -0.000012888 0.000000198 -0.000001993 0.000012976 0.000004103 0.000007969 -0.000009626 -0.000006124 -0.000005580 -0.000009346 0.000002813 -0.000005479 -0.000013986 -0.000014449 -0.000039643 0.000008394 -0.000008567 0.000008469 -0.000004530 0.000008431 0.000025015 -0.000001942 0.000008678 0.000003043 -0.000001057 0.000002719 -0.000022716 0.000008584 0.000004077 0.000002567 0.000009590 -0.000008303 0.000003850 -0.000000265 -0.000011098 -0.000008904 0.000003548 0.000003834 0.000002853 0.000002033 0.000002505 -0.000001661 0.000002879 0.000004900 -0.000001785 -0.000002814 0.000002657 -0.000001011 -0.000008887 -0.000002192 0.000002278 -0.000000897 0.000001584 0.000009446 0.000004035 -0.000006457 -0.000005294 -0.000012541 0.000001782 0.000001981 -0.000008304 -0.000009625 -0.000001079 0.000011403 -0.000004023 -0.000001160 0.000003430 -0.000004808 0.000002747 -0.000001143 0.000007734 0.000004265 0.000000364 0.000006986 -0.000000282 -0.000006831 0.000000797 -0.000000261 -0.000000736 0.000002963 0.000001167 0.000000194 -0.000008287 -0.000002040 -0.000003915 0.000001016 -0.000001764 0.000000942 -0.000007659 0.000000997 -0.000003023 0.000002041 0.000003083 -0.000002017 0.000001885 -0.000002227 -0.000002049 0.000001673 -0.000000107 0.000002111 -0.000001789 -0.000005223 0.000008608 0.000002962 -0.000000819 -0.000000144 -0.000000189 0.000003141 0.000009423 0.000004410 0.000000554 0.000004327 0.000006371 298.2301999999998 AuxInfo=1/0/N:9,24,22,23,20,21,5,8,13,14,16,17,6,7,10,11,18,4,12,15,19,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s6;s1s7;s8;s12;s12;;s13s15;s14s15;s2s15;s2;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000209339 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:9,24,22,23,20,21,5,8,13,14,16,17,6,7,10,11,18,4,12,15,19,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s6;s1s7;s8;s12;s12;;s13s15;s14s15;s2s15;s2;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19301.inp" -scrdir="/scratch/" chk=000209339-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209339 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 16 16 14 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 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 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 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 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 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 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| 0.000193 0.000050 0.088056 0.024244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.704011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.8729207484 294 684 294 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:9,24,22,23,20,21,5,8,13,14,16,17,6,7,10,11,18,4,12,15,19,3,1,2/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s4;s1s6;s1s7;s8;s12;s12;;s13s15;s14s15;s2s15;s2;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6178544 0.0614841 0.0591903 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= 19701 NPrTT= 99375 LenC2= 14647 LenP2D= 44706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.50D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 272 272 272 272 272 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.85879050458 -1019.98251062774 -0.123720123167 -1020.20125047765 -0.218739849910 -1020.20237832023 -0.001127842580 -1020.22592497742 -0.023546657182 -1020.22704366529 -0.001118687874 -1020.22710779258 -0.000064127290 -1020.22712045393 -0.000012661346 -1020.22708730525 0.000033148673 -1020.22709325230 -0.000005947046 -1020.22709183143 0.000001420871 -1020.22709364361 -0.000001812181 -1020.22709368023 -0.000000036619 -1020.22709368053 -0.000000000305 -1020.22709368060 -0.000000000062 -1020.22709368062 -0.000000000025 -1020.22709368 16 1.014935404249e+03 -6.099268844009e+03 2.201233425331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652376 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= 610000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.96D+02 1.03D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.35D+02 2.43D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.67D-01 7.89D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.16D-04 9.96D-04. 85 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.96D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.16D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.64D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.008 -17.428 200.502 -0.803 -3.313 181.352 524.499 -27.059 363.801 -11.228 -11.407 333.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6936.400S 2017-11-12T11:01:54.000+01:00 -18.78505 -18.75677 -13.99418 -9.95945 -9.95591 -9.93854 -9.93786 -9.93303 -9.92050 -9.91997 -9.91553 -9.91523 -9.90824 -9.90757 -9.90531 -9.90491 -9.90469 -9.90380 -9.90297 -9.89834 -9.89732 -9.89690 -9.89495 -9.88851 -0.95879 -0.93141 -0.83895 -0.78393 -0.76794 -0.73028 -0.70602 -0.69805 -0.67634 -0.67580 -0.67119 -0.65068 -0.62057 -0.61610 -0.58511 -0.57011 -0.55158 -0.54625 -0.53153 -0.52108 -0.51407 -0.49401 -0.47861 -0.45393 -0.44890 -0.43520 -0.43084 -0.42191 -0.41995 -0.41418 -0.41164 -0.40491 -0.40019 -0.39331 -0.38852 -0.37826 -0.37365 -0.37219 -0.36795 -0.36430 -0.35581 -0.35051 -0.34101 -0.33029 -0.32709 -0.32514 -0.32178 -0.31906 -0.31388 -0.31003 -0.30485 -0.30433 -0.29438 -0.28503 -0.27940 -0.27457 -0.27139 -0.25546 -0.22746 -0.22326 -0.21772 -0.20143 -0.18874 -0.17055 -0.04494 -0.03950 -0.03457 -0.02143 0.05349 0.05864 0.07047 0.07737 0.08559 0.08723 0.09119 0.09756 0.10326 0.10683 0.10725 0.11555 0.11755 0.12045 0.12938 0.13374 0.13452 0.13622 0.13972 0.14192 0.14546 0.14635 0.14985 0.15665 0.15981 0.16189 0.16346 0.16641 0.16805 0.17387 0.18104 0.18203 0.18571 0.18824 0.19128 0.20002 0.20283 0.20512 0.21426 0.21804 0.22077 0.22400 0.22729 0.24388 0.24640 0.25365 0.26165 0.26718 0.26932 0.26952 0.27349 0.27937 0.28567 0.29502 0.29808 0.30048 0.31027 0.31840 0.32154 0.32900 0.33039 0.33121 0.33603 0.33868 0.34073 0.34912 0.35266 0.35688 0.36263 0.36661 0.36731 0.37118 0.37509 0.38052 0.38496 0.38966 0.39096 0.39885 0.40299 0.40632 0.40720 0.41141 0.41454 0.42172 0.42402 0.43215 0.43668 0.43888 0.44322 0.44629 0.44989 0.45701 0.46146 0.46715 0.47957 0.48438 0.48842 0.49104 0.50055 0.51966 0.53479 0.54485 0.56579 0.58899 0.59806 0.60406 0.61133 0.62234 0.63386 0.63648 0.64245 0.65876 0.66960 0.67914 0.69785 0.70502 0.71749 0.73461 0.76426 0.77246 0.77701 0.80180 0.83799 0.84880 0.85734 0.86392 0.87269 0.87897 0.88901 0.90461 0.91047 0.91295 0.92473 0.94004 0.94895 0.96908 0.97532 0.98240 0.98525 0.99684 1.00351 1.00676 1.03075 1.04792 1.05210 1.05561 1.06183 1.09090 1.09908 1.10189 1.11016 1.11576 1.12257 1.13000 1.13460 1.14601 1.16168 1.16753 1.18039 1.18648 1.19580 1.20867 1.22246 1.25986 1.27341 1.29774 1.30732 1.31630 1.32203 1.36119 1.37790 1.46139 1.48258 1.50804 1.51028 1.57317 1.71398 1.80777 22.27746 22.35711 22.46055 22.52453 22.53427 22.55333 22.55701 22.55966 22.57581 22.59939 22.61264 22.63371 22.64114 22.65658 22.66476 22.67494 22.68360 22.70296 22.71337 22.77408 22.79308 31.54517 41.52642 41.57034 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 51 O O N 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 H H -0.242135 -0.266703 -0.123952 0.047512 -0.485954 -0.346126 -0.334046 -0.586872 -0.781269 -0.330942 -0.330101 0.515538 -0.413323 -0.421359 0.474007 -0.410828 -0.378625 -0.476105 0.357758 -0.344873 -0.370416 -0.227979 -0.198632 -0.257122 0.195061 0.219605 0.233313 0.197086 0.213603 0.222463 0.187730 0.220834 0.237623 0.233912 0.224205 0.218050 0.214752 0.187968 0.189650 0.213847 0.232106 0.229941 0.230287 0.233150 0.212151 0.210915 0.250034 0.250048 0.221663 0.225873 0.226675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.242135 -0.266703 -0.123952 0.242574 -0.033036 0.064564 0.076147 -0.128416 -0.105102 0.071778 0.073395 0.515538 -0.181217 -0.191418 0.474007 -0.180541 -0.145475 -0.053039 0.357758 -0.094839 -0.120368 -0.006316 0.027241 -0.030446 0.00000 -1.26540261e-01 8.39341696e-01 -1.25902911e-01 3.52008015e+02 -1.74284427e+01 2.00501857e+02 -8.02824598e-01 -3.31334650e+00 1.81351708e+02 -20.9420 -13.5411 -5.7832 -3.4446 -0.0009 -0.0004 0.0008 11.9233 15.1220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.1450 9.7712 14.3365 19.4663 32.8515 34.4747 57.9199 82.1412 94.8359 115.8975 129.9792 180.4340 201.4535 211.3664 227.2798 236.6783 262.1376 290.0500 303.9272 342.1945 352.6195 375.5890 396.7498 405.2342 412.2772 426.2481 433.1647 447.2874 462.5098 489.4258 503.3709 529.0919 565.9018 581.2103 609.5286 632.7707 638.8205 692.2886 716.5564 730.6987 757.4342 770.0113 775.6718 808.6612 815.4530 821.7891 822.6754 842.8729 849.1249 858.4958 880.0941 887.4163 909.2813 932.2405 947.5133 957.3630 960.6849 962.6565 972.7310 977.7938 980.7182 982.8507 986.0475 1014.9819 1021.4782 1026.6423 1045.6885 1053.5069 1074.1508 1082.0620 1084.6377 1095.1500 1109.0900 1122.9464 1130.7330 1165.8637 1172.3640 1174.9559 1184.8152 1189.0262 1196.2182 1199.2800 1208.9283 1217.8559 1231.2707 1246.7879 1259.4168 1269.0409 1272.6575 1294.6870 1312.1322 1312.9815 1315.9726 1328.5614 1337.2921 1348.1911 1350.5549 1357.5545 1374.3233 1381.4601 1382.6905 1385.7877 1387.8009 1409.9878 1442.4457 1442.7213 1448.6751 1453.2635 1463.4595 1472.2600 1473.3831 1476.5050 1481.9949 1491.9364 1493.8406 1510.7100 1585.6256 1589.0946 1610.6548 1625.4319 2817.8429 2855.6603 2867.4866 2946.7984 2953.0727 2958.1899 2984.0588 2989.9710 2995.4727 3017.7118 3031.3463 3048.1658 3056.0923 3059.5964 3077.3870 3080.5729 3081.5870 3085.2718 3112.5846 3114.3187 3126.1564 3135.1741 3135.4532 3142.0083 3154.5748 3163.2796 3172.0048 3.6444 5.2544 4.4206 3.7951 5.1388 3.1362 4.2495 4.7692 3.9171 2.8856 4.4166 4.6039 4.1930 1.7874 4.5469 1.7038 1.6323 2.3234 2.6300 3.5028 3.8801 2.4624 1.9342 2.8364 2.9314 3.0906 3.6297 3.5027 2.8346 4.2061 2.8641 3.7117 3.6553 2.0275 6.3915 3.6711 6.6054 2.0393 2.9220 2.8044 1.6613 4.1127 1.3106 2.8473 3.5804 1.5143 2.1705 1.5963 1.2520 3.2501 2.7373 1.4553 2.4203 5.6635 2.0168 1.5133 1.4378 1.6185 1.3897 1.9414 1.3296 5.8556 1.6237 2.8650 2.0815 2.1614 1.8967 1.9628 2.0979 1.5190 3.0007 2.0532 2.1520 1.9106 1.8759 1.1140 2.0918 1.2166 1.4548 1.1101 1.0893 1.1569 2.6444 2.2656 2.5699 1.4244 1.3862 1.2399 1.2348 1.1783 1.5192 1.3482 1.2555 1.3591 1.2990 1.3450 1.3357 1.4381 1.2862 1.3459 1.3850 4.8438 5.4050 2.7086 2.3705 1.0817 1.0784 1.0957 1.0930 1.0825 1.6502 1.0647 1.3430 1.0766 1.0763 2.8183 6.6688 6.3989 6.2650 6.5349 1.0811 1.0711 1.0699 1.0671 1.0668 1.0558 1.0403 1.0558 1.0614 1.1073 1.0983 1.0883 1.0896 1.1018 1.0953 1.0971 1.0986 1.0996 1.0873 1.0875 1.0847 1.0890 1.0962 1.0974 1.0926 1.0951 1.1003 0.0006 0.0003 0.0005 0.0008 0.0033 0.0022 0.0084 0.0190 0.0208 0.0228 0.0440 0.0883 0.1003 0.0470 0.1384 0.0562 0.0661 0.1152 0.1431 0.2417 0.2843 0.2047 0.1794 0.2744 0.2936 0.3308 0.4013 0.4129 0.3573 0.5936 0.4276 0.6122 0.6897 0.4035 1.3991 0.8660 1.5882 0.5759 0.8840 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1.0678 4.8723 0.1041 32.8398 5.9598 1.1498 87.5665 5.9398 2.4883 21.1718 35.2768 7.9695 16.3773 0.0923 0.0228 21.8697 47.5896 8.1398 15.2420 110.4123 21.9896 1.4548 0.8830 4.7644 0.0446 6.5727 0.1374 2.8395 10.6592 4.4555 18.5991 10.1947 6.6518 18.8705 10.0632 13.3432 31.6650 29.9656 1.5515 15.5522 2.5332 29.1327 29.9401 78.8141 13.4355 12.9319 2.6614 0.4879 262.4524 0.8742 23.5400 14.8672 42.7184 8.9991 13.7577 1.8750 12.6101 0.5786 0.3876 18.4313 0.6428 11.4872 2.9471 44.5736 3.9392 22.8808 9.8061 6.3691 21.7519 6.6827 3.0284 2.2386 1.8161 18.9760 6.3444 23.6234 91.8089 2.6760 17.7259 3.6319 21.7582 22.0177 0.3065 35.9569 97.4457 18.0954 66.7550 60.6642 140.7390 45.3368 90.3065 39.7342 12.8272 9.4861 45.9316 27.0973 7.6547 39.3851 23.4834 51.8253 43.3524 35.8896 39.0017 43.3840 2.2212 35.3833 4.3439 13.5640 38.0457 0.5873 39.1659 21.6980 6.1631 8 8 7 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 1 1 -0.04 0.06 -0.07 0.00 0.04 0.00 0.02 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