Gaussian 09 GINC-KIMIK2027 CBGUSER 000298699 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,21,23,22,24,15,17,16,18,9,10,25,26,19,20,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s5;s2s6;s7;s8;s1;s2;s13;s14;s13;s14;;;s15s19;s16s20;s17s19;s18s20;s3s19;s4s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24581.inp" -scrdir="/scratch/" chk=000298699.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 000298699 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 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 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 26 9 13 10 14 4 25 26 7 9 27 28 8 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 43 44 15 17 16 18 21 45 22 46 23 47 24 48 21 23 25 22 24 26 49 50 51 52 53 54 1.4642 1.3709 1.4642 1.3709 1.3561 1.3039 1.3038 1.5329 1.5265 1.1092 1.1091 1.5329 1.5265 1.1092 1.1091 1.5264 1.1083 1.1083 1.5264 1.1083 1.1083 1.1026 1.1026 1.1026 1.1026 1.0964 1.0962 1.0964 1.0964 1.0962 1.0964 1.4134 1.4008 1.4134 1.4008 1.3867 1.0874 1.3867 1.0874 1.3972 1.0842 1.3972 1.0842 1.4124 1.4039 1.4729 1.4124 1.4039 1.4729 1.0907 1.0907 1.0943 1.0943 1.1018 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 3 7 7 7 9 9 27 8 8 8 10 10 29 5 5 5 11 11 31 6 6 6 12 12 33 1 1 1 5 5 35 2 2 2 6 6 37 7 7 7 39 39 40 8 8 8 42 42 43 1 1 15 2 2 16 13 13 21 14 14 22 13 13 23 14 14 24 21 21 23 22 22 24 15 15 19 16 16 20 17 17 19 18 18 20 3 3 19 4 4 20 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 25 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 5 35 36 35 36 36 6 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 15 17 17 16 18 18 21 45 45 22 46 46 23 47 47 24 48 48 23 25 25 24 26 26 19 49 49 20 50 50 19 51 51 20 52 52 19 53 53 20 54 54 118.3039 118.3044 121.6203 121.6206 111.0508 110.6765 110.679 109.6334 109.6379 104.9897 111.0508 110.6765 110.679 109.6336 109.6375 104.9898 111.3805 110.0155 110.0177 109.6329 109.6348 106.0169 111.3805 110.0156 110.0177 109.6329 109.6347 106.0168 102.6133 108.5244 108.5198 112.9681 112.9728 110.7629 102.6134 108.5219 108.5227 112.9682 112.9724 110.7628 111.6989 111.1743 111.6965 107.3659 107.3005 107.3638 111.6989 111.1743 111.6965 107.3659 107.3005 107.3638 112.7764 125.5993 121.6243 112.7761 125.5994 121.6245 118.7804 119.3355 121.8841 118.7805 119.3354 121.8841 118.5642 121.7687 119.6671 118.5641 121.7689 119.667 119.4197 118.704 121.876 119.4208 118.7052 121.8737 120.6968 119.4418 119.8613 120.6962 119.4425 119.8613 120.9143 119.5505 119.5352 120.9137 119.5511 119.5351 119.6422 124.9975 115.359 119.6393 124.9999 115.3595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 25 4 4 3 3 9 9 9 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 45 45 14 14 46 46 13 13 47 47 14 14 48 48 23 23 25 25 21 21 25 25 21 21 23 23 24 24 26 26 22 22 26 26 22 22 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 13 13 10 10 10 14 14 4 25 25 26 26 7 7 7 7 7 7 7 7 7 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 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 5 35 36 15 17 6 37 38 16 18 26 19 53 20 54 11 31 32 11 31 32 11 31 32 1 35 36 1 35 36 1 35 36 12 33 34 12 33 34 12 33 34 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 21 45 21 45 23 47 23 47 22 46 22 46 24 48 24 48 19 49 19 49 20 50 20 50 19 51 19 51 20 52 20 52 15 49 15 49 17 51 17 51 3 53 3 53 16 50 16 50 18 52 18 52 4 54 4 54 179.9332 60.1514 -60.2818 -179.8861 0.0851 179.9713 60.1906 -60.2427 -179.9169 0.0493 -109.5437 -171.2336 9.2085 -171.2322 9.2112 179.9967 58.2183 -58.2212 57.9866 -63.7918 179.7688 -57.9859 -179.7642 63.7963 -179.9971 -63.3537 63.3628 -57.3817 59.2617 -174.0218 57.3813 174.0247 -59.2588 179.9926 58.2141 -58.2252 57.9822 -63.7963 179.7644 -57.9904 -179.7688 63.7918 179.9949 -63.3645 63.3515 -57.3895 59.2511 -174.0329 57.3736 174.0141 -59.2699 60.0851 179.9947 -60.0999 -177.9149 -58.0052 61.9002 -61.919 57.9907 177.8961 60.0829 179.9926 -60.1021 -177.9169 -58.0073 61.8981 -61.9212 57.9885 177.8939 179.951 0.0085 -0.0215 -179.964 179.9515 -0.0727 -0.0797 179.8961 179.9451 0.0024 -0.0226 -179.9652 179.9563 -0.068 -0.0804 179.8953 0.1498 -179.9391 -179.9092 0.0018 0.1512 -179.9398 -179.9077 0.0013 0.0535 -179.9826 -179.9228 0.0411 0.0557 -179.9796 -179.9205 0.0442 -0.1758 179.9136 -179.9647 0.1246 0.0716 -179.8923 179.8536 -0.1103 -168.1405 11.4589 12.076 -168.3247 -0.1756 179.9158 -179.9637 0.1277 0.0696 -179.8951 179.8507 -0.114 -168.0147 11.5834 12.2027 -168.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 13543 LenP2D= 41586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.27D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00330 0.00385 0.00406 0.00415 0.00417 0.00657 0.00838 0.00850 0.01124 0.01285 0.01718 0.01731 0.01782 0.01959 0.01969 0.02005 0.02023 0.02052 0.02073 0.02074 0.02075 0.02087 0.02088 0.02098 0.02100 0.02104 0.02126 0.02148 0.02153 0.02316 0.02345 0.02980 0.03557 0.03557 0.03609 0.03619 0.04024 0.04693 0.04842 0.04846 0.04861 0.04961 0.05350 0.05511 0.05512 0.05561 0.05568 0.05589 0.05723 0.05863 0.08206 0.08234 0.08301 0.08318 0.11021 0.11119 0.12105 0.12106 0.12175 0.12179 0.13514 0.13615 0.15696 0.15953 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16013 0.16025 0.16074 0.16133 0.21794 0.21893 0.21899 0.21931 0.21975 0.22000 0.22001 0.22031 0.22232 0.22839 0.22965 0.23337 0.23994 0.24001 0.24928 0.25000 0.25000 0.25005 0.25063 0.25699 0.26579 0.29154 0.29314 0.29702 0.29748 0.29761 0.30245 0.32093 0.32688 0.32691 0.32693 0.32759 0.32783 0.32784 0.32790 0.32846 0.33394 0.33397 0.33405 0.33482 0.33490 0.33732 0.34079 0.34080 0.34080 0.34108 0.34115 0.34267 0.34319 0.34428 0.34726 0.34775 0.35113 0.35185 0.35397 0.35488 0.35541 0.36153 0.36448 0.38077 0.40732 0.40972 0.41407 0.41754 0.44200 0.44525 0.44598 0.45113 0.45592 0.45737 0.47326 0.49286 0.50742 0.50996 0.53419 0.66135 0.73492 RFO step: Lambda=-6.75252661D-08. 1 2 3 0.00091208 0.00000122 0.00000000 0.00000032 0.00000000 0.00000000 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 R54 R55 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 2.79264 2.64298 2.79264 2.64298 2.70372 2.49887 2.49887 2.92338 2.89056 2.09152 2.09150 2.92339 2.89057 2.09149 2.09153 2.91725 2.09603 2.09604 2.91725 2.09605 2.09601 2.09768 2.09772 2.09767 2.09773 2.09010 2.08841 2.09008 2.09008 2.08841 2.09010 2.68127 2.68844 2.68126 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2.01525 2.17276 2.09518 2.01526 2.17275 2.09518 2.09014 2.07010 2.12295 2.09014 2.07010 2.12295 2.08757 2.11037 2.08524 2.08757 2.11037 2.08524 2.06513 2.08759 2.13047 2.06512 2.08760 2.13046 2.11422 2.08575 2.08322 2.11422 2.08575 2.08322 2.11414 2.10537 2.06367 2.11414 2.10537 2.06367 2.12827 2.09517 2.05975 2.12826 2.09517 2.05976 3.13970 1.03664 -1.04034 -3.13969 0.00192 -3.14042 1.03956 -1.03742 3.14076 -0.00076 -3.14151 -3.14133 0.00003 3.14134 0.00020 3.14077 1.01434 -1.01609 1.02419 -1.10224 -3.13267 -1.02570 3.13105 1.10062 -3.14151 -1.05616 1.05624 -1.01575 1.06959 -3.10119 1.01589 3.10123 -1.06955 3.14147 1.01511 -1.01532 1.02464 -1.10172 -3.13215 -1.02525 3.13157 1.10114 3.13993 -1.05780 1.05461 -1.01739 1.06807 -3.10270 1.01425 3.09970 -1.07107 1.04300 3.14004 -1.04602 -3.11328 -1.01623 1.08089 -1.08382 1.01323 3.11035 1.04557 -3.14050 -1.04345 -3.11072 -1.01360 1.08345 -1.08127 1.01585 3.11290 3.14141 0.00000 -0.00021 3.14157 -3.14144 0.00025 0.00018 -3.14131 -3.14128 0.00011 0.00024 -3.14156 3.14128 -0.00042 -0.00023 3.14125 0.00005 -3.14136 3.14145 0.00004 -0.00005 3.14140 -3.14144 0.00001 0.00000 -3.14156 3.14150 -0.00006 0.00004 -3.14152 -3.14144 0.00019 0.00013 3.14154 -3.14132 0.00009 -0.00016 3.14140 3.14129 -0.00033 3.14139 0.00003 -0.00005 -3.14142 -0.00014 -3.14159 3.14133 -0.00012 0.00014 -3.14148 -3.14132 0.00023 -3.14125 -0.00011 0.00021 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000010 0.004751 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667564e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 26 9 13 10 14 4 25 26 7 9 27 28 8 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 43 44 15 17 16 18 21 45 22 46 23 47 24 48 21 23 25 22 24 26 49 50 51 52 53 54 1.4778 1.3986 1.4778 1.3986 1.4307 1.3223 1.3223 1.547 1.5296 1.1068 1.1068 1.547 1.5296 1.1068 1.1068 1.5437 1.1092 1.1092 1.5437 1.1092 1.1092 1.11 1.1101 1.11 1.1101 1.106 1.1051 1.106 1.106 1.1051 1.106 1.4189 1.4227 1.4189 1.4227 1.4032 1.094 1.4032 1.094 1.4059 1.0939 1.4059 1.0939 1.4262 1.4237 1.4622 1.4262 1.4237 1.4622 1.0969 1.0969 1.0948 1.0948 1.1053 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 3 7 7 7 9 9 27 8 8 8 10 10 29 5 5 5 11 11 31 6 6 6 12 12 33 1 1 1 5 5 35 2 2 2 6 6 37 7 7 7 39 39 40 8 8 8 42 42 43 1 1 15 2 2 16 13 13 21 14 14 22 13 13 23 14 14 24 21 21 23 22 22 24 15 15 19 16 16 20 17 17 19 18 18 20 3 3 19 4 4 20 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 14 25 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 5 35 36 35 36 36 6 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 15 17 17 16 18 18 21 45 45 22 46 46 23 47 47 24 48 48 23 25 25 24 26 26 19 49 49 20 50 50 19 51 51 20 52 52 19 53 53 20 54 54 118.1251 118.1267 111.6691 111.6689 111.884 109.9302 109.9238 109.0181 109.0178 106.9332 111.8839 109.9284 109.9252 109.0306 109.0056 106.9334 112.3657 109.4952 109.4896 109.4408 109.4411 106.4321 112.3658 109.4964 109.4878 109.4374 109.4448 106.4323 107.2241 109.4241 109.4256 111.0232 111.0173 108.6994 107.2239 109.4277 109.4227 111.0283 111.0115 108.6995 110.992 111.3578 110.9992 107.8352 107.6601 107.8353 110.9976 111.3577 110.9939 107.8354 107.6601 107.835 115.4662 124.4902 120.0435 115.4656 124.4908 120.0436 119.7571 118.6058 121.6371 119.7571 118.6059 121.637 119.6098 120.9161 119.4741 119.6096 120.9163 119.474 118.3229 119.6099 122.0672 118.3229 119.6096 122.0675 121.1355 119.5059 119.3587 121.1354 119.5059 119.3587 121.1313 120.6265 118.2423 121.1313 120.6263 118.2424 121.9421 120.0439 118.014 121.9424 120.0437 118.0139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 25 4 4 3 3 9 9 9 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 45 45 14 14 46 46 13 13 47 47 14 14 48 48 23 23 25 25 21 21 25 25 21 21 23 23 24 24 26 26 22 22 26 26 22 22 24 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 9 9 9 13 13 10 10 10 14 14 4 25 25 26 26 7 7 7 7 7 7 7 7 7 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 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 5 35 36 15 17 6 37 38 16 18 26 19 53 20 54 11 31 32 11 31 32 11 31 32 1 35 36 1 35 36 1 35 36 12 33 34 12 33 34 12 33 34 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 21 45 21 45 23 47 23 47 22 46 22 46 24 48 24 48 19 49 19 49 20 50 20 50 19 51 19 51 20 52 20 52 15 49 15 49 17 51 17 51 3 53 3 53 16 50 16 50 18 52 18 52 4 54 4 179.8294 59.3269 -59.6743 -179.8535 0.1616 -179.9928 59.4966 -59.5052 179.9953 0.0129 -180.1147 -180.026 -0.0132 179.9725 -0.0077 179.9611 58.1267 -58.2081 58.6834 -63.151 -179.4858 -58.7659 179.3997 63.0649 -180.0388 -60.5571 60.481 -58.2356 61.2462 -177.7158 58.1662 177.6479 -61.314 180.0035 58.1725 -58.1622 58.7112 -63.1198 -179.4545 -58.7381 179.4309 63.0962 179.8544 -60.6567 60.3811 -58.3362 61.1528 -177.8094 58.066 177.555 -61.4073 59.7319 179.8835 -59.9599 -178.4028 -58.2512 61.9054 -62.1265 58.0251 178.1817 59.8772 -179.9673 -59.8148 -178.2582 -58.1027 62.0497 -61.9816 58.1739 178.3264 180.0041 0.0127 -0.0103 179.9983 -180.0053 0.0021 0.0105 -179.9821 -179.9692 0.0192 0.0141 -179.9975 179.9688 -0.0363 -0.0129 179.982 0.0028 -179.9883 179.9939 0.0028 -0.0008 179.9888 -179.9889 0.0007 -0.0032 -180.0001 179.9895 -0.0073 -0.0016 -179.9973 -179.9965 0.0078 0.0044 179.9955 -179.9929 -0.0018 -0.0042 179.9927 179.9931 -0.01 180.0549 0.0424 0.0577 -179.9549 -0.0133 -180.0029 179.9741 -0.0155 0.0145 -179.9897 -179.9725 0.0232 -179.9316 0.049 0.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 324.24759999999975 AuxInfo=1/0/N:11,12,7,8,5,6,21,23,22,24,15,17,16,18,9,10,25,26,19,20,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s5;s2s6;s7;s8;s1;s2;s13;s14;s13;s14;;;s15s19;s16s20;s17s19;s18s20;s3s19;s4s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0602396 0.0318834 0.0316387 -9.95896 -9.95154 -9.95153 -9.93246 -9.93245 -9.90426 -9.90426 -9.90243 -9.90243 -9.90124 -9.90124 -9.89993 -9.89993 -9.89639 -9.89639 -9.89639 -9.89639 -9.89534 -9.89533 -9.88096 -9.88095 -0.97890 -0.97889 -0.92626 -0.79560 -0.78228 -0.76449 -0.73319 -0.73076 -0.69622 -0.68449 -0.68363 -0.68205 -0.65976 -0.64563 -0.60190 -0.58551 -0.57873 -0.56292 -0.55259 -0.53238 -0.52682 -0.52678 -0.52006 -0.49531 -0.48180 -0.47319 -0.46191 -0.44326 -0.44325 -0.43862 -0.43218 -0.41225 -0.40814 -0.39732 -0.39732 -0.39703 -0.39702 -0.38017 -0.37963 -0.37468 -0.37308 -0.35880 -0.35756 -0.35174 -0.35137 -0.34141 -0.34138 -0.32570 -0.32202 -0.31981 -0.31881 -0.31217 -0.30553 -0.30438 -0.30384 -0.29275 -0.29258 -0.28595 -0.28484 -0.28141 -0.27686 -0.27669 -0.27378 -0.23047 -0.22922 -0.22269 -0.21361 -0.17444 -0.17368 -0.07269 -0.05315 -0.03244 -0.03214 0.01189 0.02370 0.05600 0.05602 0.08318 0.08329 0.08520 0.08521 0.10181 0.10262 0.11120 0.11720 0.12086 0.12418 0.12582 0.12733 0.13518 0.13530 0.14423 0.14550 0.14552 0.15176 0.15532 0.15543 0.16244 0.16306 0.16792 0.17068 0.17530 0.17883 0.17884 0.18354 0.18354 0.18570 0.18779 0.18897 0.19231 0.19542 0.20376 0.21286 0.22516 0.22697 0.23780 0.23781 0.23812 0.24014 0.24657 0.24916 0.25967 0.25981 0.26868 0.27166 0.27292 0.27698 0.27811 0.28229 0.28569 0.28645 0.29295 0.29865 0.30019 0.30215 0.30608 0.31393 0.31792 0.32176 0.32575 0.33512 0.33646 0.33761 0.34436 0.34465 0.34683 0.35309 0.37061 0.37096 0.37203 0.37398 0.38000 0.38022 0.38352 0.38389 0.39517 0.39724 0.40113 0.40282 0.40407 0.41346 0.41473 0.42177 0.42574 0.42625 0.42930 0.43212 0.44000 0.44666 0.44778 0.45820 0.46936 0.47481 0.47915 0.47994 0.48421 0.48877 0.48942 0.50113 0.51122 0.52033 0.52298 0.53038 0.54829 0.56639 0.56920 0.58829 0.59332 0.60606 0.64200 0.64399 0.64517 0.65055 0.65423 0.65647 0.66473 0.67027 0.70219 0.70678 0.71362 0.72695 0.76106 0.76405 0.78194 0.82990 0.83138 0.84224 0.84674 0.85807 0.86189 0.89346 0.90177 0.92135 0.92332 0.92770 0.93625 0.95287 0.95698 0.96675 0.96762 0.96939 0.97048 0.98937 0.99907 1.00454 1.01960 1.02182 1.02360 1.04543 1.04785 1.05358 1.06197 1.08485 1.08498 1.10388 1.10388 1.11316 1.12251 1.12432 1.12567 1.13219 1.13485 1.13488 1.14743 1.17770 1.18126 1.19866 1.20280 1.20795 1.22356 1.25995 1.26009 1.28555 1.28737 1.34639 1.36785 1.43187 1.43254 1.43801 1.48533 1.49118 1.55456 1.81649 1.81652 22.27957 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0007 -0.0088 -1.0063 1.0063 -107.9386 -153.6190 -148.3754 -11.8028 0.0816 0.0441 28.7057 -16.9746 -11.7311 -11.8028 0.0816 0.0441 0.0948 0.8809 66.2220 0.6462 -0.9176 -130.2387 -0.4404 0.0583 31.7690 35.6314 -38416.6279 -694.0453 -1027.4034 -418.0704 7.3841 379.4741 -0.6408 0.8814 -2.0281 -7142.7806 -7054.3005 -257.3072 0.8850 1.1827 164.5771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:11,12,7,8,5,6,21,23,22,24,15,17,16,18,9,10,25,26,19,20,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s5;s2s6;s7;s8;s1;s2;s13;s14;s13;s14;;;s15s19;s16s20;s17s19;s18s20;s3s19;s4s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1440056 0.0312487 0.0304650 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= 259 259 260 261 261 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 13372 LenP2D= 41168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.49D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 259 259 262 262 262 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.08348204881 -1113.21780952424 -0.134327475430 -1113.41246166306 -0.194652138819 -1112.50429961792 0.908162045135 -1113.41596242799 -0.911662810071 -1113.53760418532 -0.121641757331 -1113.53909230344 -0.001488118112 -1113.53938081190 -0.000288508469 -1113.53944809503 -0.000067283123 -1113.53971614625 -0.000268051224 -1113.53971847688 -0.000002330630 -1113.53971306286 0.000005414018 -1113.53972169262 -0.000008629758 -1113.53972196804 -0.000000275417 -1113.53972197011 -0.000000002066 -1113.53972197042 -0.000000000313 -1113.53972197040 0.000000000015 -1113.53972197 17 1.108871077930e+03 -6.422395373513e+03 2.284708134384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. 2.66216745e-04 -3.47360197e-03 -3.95894300e-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 52 53 54 8 8 7 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 1 1 1 0.010063049 0.000545218 0.000472188 -0.010067486 -0.000532418 0.000491689 -0.001092848 -0.002470891 -0.004512007 0.001098762 0.002405068 -0.004554338 0.001056179 -0.003180942 -0.004039983 -0.001063072 0.003113858 -0.004081082 0.000462384 -0.001179355 -0.001573246 -0.000455832 0.001159449 -0.001602599 0.005076138 0.009482308 0.011975523 -0.005055481 -0.009287282 0.012118271 0.005583347 -0.002087004 -0.002699728 -0.005599079 0.002040755 -0.002719830 0.001367454 0.009198691 0.012077094 -0.001371549 -0.009008671 0.012219010 -0.000546804 -0.000856342 -0.001017992 0.000550628 0.000838261 -0.001037768 -0.002337575 -0.002771760 -0.003357832 0.002333220 0.002719859 -0.003383101 -0.016674794 0.003116588 0.004923821 0.016686032 -0.003047674 0.004957941 -0.003496453 0.004949144 0.004606643 0.003495167 -0.004886975 0.004658280 -0.003349733 -0.007566854 -0.008611105 0.003345808 0.007429915 -0.008715748 0.020541499 0.001891264 0.002255217 -0.020543904 -0.001852540 0.002293133 -0.001923005 -0.001226772 -0.002797030 -0.001973925 -0.002440117 -0.001871991 0.001920702 0.001181086 -0.002817512 0.001978274 0.002411952 -0.001915904 -0.000377063 0.000714457 -0.000334424 -0.000413654 -0.000549128 0.000620663 0.000370415 -0.000723750 -0.000319682 0.000413101 0.000556567 0.000612523 0.001551434 -0.001719948 -0.005517702 0.001634866 -0.004982987 -0.002992198 -0.001560506 0.001631177 -0.005542024 -0.001624267 0.004928886 -0.003068162 0.000500283 -0.002122512 0.006017901 0.004289154 -0.002924059 -0.003791688 0.000397169 0.006359716 -0.000615684 -0.000485984 0.002221930 0.005980963 -0.004289052 0.002867364 -0.003831795 -0.000401760 -0.006366442 -0.000513936 0.003634920 0.001286905 0.001622221 -0.003633233 -0.001260116 0.001647241 0.003069495 -0.003355454 -0.004631773 -0.003079350 0.003288731 -0.004697649 -0.002574679 0.002249109 0.002795642 0.002572609 -0.002205430 0.002832870 -0.001977862 0.000698689 0.001054646 0.001977076 -0.000680241 0.001061182 -0.006865630 0.000283570 -0.000072940 0.006865414 -0.000284854 -0.000056207 0.020543904 0.004994210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.55724872527 -1113.55728378925 -0.000035063980 -1113.55728377828 0.000000010974 -1113.55728389937 -0.000000121096 -1113.55728401013 -0.000000110761 -1113.55728401061 -0.000000000481 -1113.55728401085 -0.000000000231 -1113.55728401081 0.000000000036 -1113.55728401 8 1.107906054942e+03 -6.375366929723e+03 2.261776260185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.794147 -18.794147 -14.007297 -14.007276 -9.968601 -9.968600 -9.956178 -9.956178 -9.927533 -9.927529 -9.911470 -9.911469 -9.910908 -9.910908 -9.908981 -9.908980 -9.907148 -9.907146 -9.904880 -9.904879 -9.902024 -9.902024 -9.899706 -9.899706 -9.887517 -9.887517 -0.970157 -0.970155 -0.894216 -0.789597 -0.779162 -0.757041 -0.731526 -0.729182 -0.693687 -0.682655 -0.682067 -0.680162 -0.657999 -0.648192 -0.594473 -0.585119 -0.571772 -0.562341 -0.550438 -0.536574 -0.527004 -0.526754 -0.511358 -0.493133 -0.478108 -0.474101 -0.452033 -0.441936 -0.441935 -0.441133 -0.411938 -0.410775 -0.403844 -0.398331 -0.395995 -0.395982 -0.394018 -0.380782 -0.378204 -0.375206 -0.373758 -0.357590 -0.356860 -0.354376 -0.349784 -0.341139 -0.339444 -0.324757 -0.321923 -0.320131 -0.319539 -0.318315 -0.304554 -0.303973 -0.298096 -0.297744 -0.296758 -0.289367 -0.287502 -0.280574 -0.279195 -0.276335 -0.268360 -0.240210 -0.230786 -0.230280 -0.202404 -0.175486 -0.175128 -0.088533 -0.048823 -0.038816 -0.036272 0.012265 0.022965 0.047748 0.047866 0.078573 0.079217 0.081699 0.081718 0.096899 0.101091 0.104105 0.111111 0.111588 0.123542 0.124663 0.130626 0.130882 0.134292 0.141371 0.142314 0.144595 0.145074 0.145080 0.158274 0.158329 0.162027 0.165951 0.167451 0.170100 0.172868 0.172869 0.175646 0.177042 0.179435 0.179440 0.183127 0.186792 0.196207 0.200358 0.207126 0.217858 0.226179 0.232290 0.232330 0.232426 0.236319 0.237666 0.238770 0.254726 0.256240 0.269079 0.269411 0.270309 0.274431 0.275819 0.279960 0.282092 0.288045 0.288132 0.296653 0.298818 0.301468 0.307516 0.308648 0.308749 0.315481 0.319173 0.328133 0.331784 0.333081 0.334498 0.339717 0.341349 0.349313 0.350348 0.366090 0.366494 0.372275 0.374162 0.377901 0.380876 0.383475 0.387127 0.388419 0.394112 0.395160 0.405219 0.405797 0.413091 0.415115 0.418335 0.424570 0.431239 0.432311 0.433981 0.437884 0.441035 0.444542 0.454370 0.462514 0.470766 0.472782 0.473449 0.474414 0.478011 0.510559 0.511760 0.514023 0.515203 0.515646 0.529539 0.557039 0.572208 0.580205 0.586739 0.623972 0.625277 0.626594 0.628872 0.638919 0.642491 0.654756 0.662690 0.664086 0.682622 0.691290 0.702442 0.733861 0.756912 0.770898 0.790397 0.828500 0.829979 0.835978 0.839844 0.855440 0.860355 0.895191 0.905544 0.912412 0.916580 0.927356 0.947859 0.950368 0.954220 0.963505 0.963550 0.965551 0.982585 0.990313 0.997871 1.014938 1.016494 1.016532 1.021011 1.042609 1.044171 1.055746 1.064241 1.075466 1.075585 1.090961 1.090968 1.110563 1.114771 1.114835 1.125079 1.128037 1.128106 1.141972 1.152782 1.167477 1.174169 1.197381 1.200087 1.218103 1.242938 1.242968 1.245446 1.285649 1.289584 1.331648 1.378779 1.420782 1.423068 1.480587 1.480875 1.490591 1.584253 1.796999 1.797012 22.281762 22.290342 22.484583 22.484589 22.516982 22.518416 22.568854 22.568901 22.572427 22.573327 22.583196 22.591660 22.634722 22.634755 22.661077 22.661400 22.667573 22.672880 22.722199 22.729637 22.780665 22.781620 31.504143 31.565918 41.561768 41.561805 29.115952 29.115952 22.047480 22.045424 15.956941 15.956987 15.958761 15.958761 15.953076 15.953545 15.954376 15.954474 15.954903 15.954946 15.954376 15.954477 15.954213 15.954406 15.954258 15.954390 15.959161 15.959161 15.957056 15.957056 15.957711 15.957711 2.531208 2.531211 2.007582 1.630752 1.539848 1.787523 1.425136 1.442073 1.635820 1.593368 1.602501 1.662256 1.557213 1.674790 1.636432 1.551985 1.583155 1.494646 1.526370 1.623088 1.249320 1.257440 1.488122 1.292286 1.573841 1.624824 1.327976 0.943773 0.943793 1.365265 1.563505 1.438498 1.419571 1.213781 1.036602 1.036652 1.250485 1.261550 1.288239 1.206632 1.253043 1.286618 1.106506 1.239217 1.077564 1.252727 1.507296 1.073717 1.580093 1.604616 1.634883 1.098160 1.330819 1.311818 1.306203 1.324441 1.277689 1.069205 1.069561 1.979514 1.961892 1.482911 1.786180 1.618164 1.138892 1.149989 1.703264 1.699202 1.854178 1.616158 1.634332 1.389812 1.540807 1.725766 1.754329 2.004166 2.005330 1.081128 1.036244 1.105698 1.105225 1.495511 1.152308 1.425134 1.717949 1.725128 1.112854 1.095906 1.270306 1.276349 1.256737 1.382473 1.297260 1.592306 1.305505 1.305688 1.259322 1.320251 1.326918 1.372235 1.337272 1.426111 0.825620 0.825596 1.696994 1.904401 1.272058 1.272261 1.186430 1.073479 1.187716 1.141247 1.045063 1.873712 1.362784 1.585088 1.649067 1.488421 1.723329 1.392181 1.588688 1.106183 1.072025 1.282678 1.696948 1.725365 1.259289 1.625031 1.587272 1.155798 1.157416 1.317972 1.335441 1.347932 1.312032 1.179180 1.366476 1.403047 1.400836 1.560279 1.322501 2.054913 1.824675 1.331243 1.353447 1.420569 2.009564 2.005051 2.020465 1.553486 1.669334 1.767366 1.338831 1.236449 1.769671 2.186513 2.108113 1.528928 2.368133 1.440200 1.582529 1.856746 2.225267 1.967970 2.172249 2.251271 1.455522 1.473782 2.438979 2.174128 2.248218 2.151502 2.170721 2.391707 1.376355 1.384834 2.364621 2.439614 1.459322 2.126287 1.437074 2.789737 2.122099 2.624437 2.706438 2.097949 2.289178 2.361919 1.926564 3.056326 2.974780 2.121246 2.471799 2.129970 2.748210 2.087991 2.134490 2.217564 2.519616 2.153271 2.076856 2.183602 2.274427 2.290486 2.768504 2.766248 2.851324 2.808932 2.790748 2.833999 2.851207 2.903926 2.892247 2.801703 2.788340 2.936097 2.913962 2.855091 3.074126 3.092196 2.855509 2.935230 2.959164 2.831210 2.822013 2.420549 2.420783 2.864389 2.984552 2.991681 2.997691 2.942969 2.592839 2.576237 2.657873 2.657753 2.846768 2.602355 2.603096 2.806386 2.603856 2.603142 2.831710 2.761356 2.572825 2.663387 2.932690 2.907991 2.810884 2.647564 2.645825 2.636119 2.675129 2.709014 2.896508 2.765936 2.790071 2.786014 3.282853 2.984564 3.379377 3.905473 5.356954 5.360570 57.410889 57.411502 57.411408 57.411396 57.410558 57.410909 57.405885 57.406004 57.407221 57.407214 57.401213 57.400756 57.389076 57.389065 57.375751 57.374482 57.389246 57.390472 57.399109 57.399675 57.381750 57.381523 80.088400 80.046747 105.841886 105.841881 1.107906054942D+03 PT7934.200S 2018-04-18T21:30:31.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85935 0.94418 0.89935 1.03202 1.23188 1.18506 0.21254 0.39661 0.35447 1.13230 0.85935 0.94417 0.89935 1.03196 1.23465 1.18235 0.21247 0.39911 0.35205 1.15974 0.83031 0.88925 0.75545 0.89250 1.03133 0.99052 -0.02316 0.26089 0.28743 1.15974 0.83031 0.88927 0.75545 0.89254 1.02816 0.99362 -0.02309 0.26103 0.28720 1.17427 0.81418 0.72545 0.61760 0.85027 0.91505 0.90419 0.04471 0.17475 0.15631 1.17427 0.81418 0.72545 0.61760 0.85027 0.91573 0.90351 0.04469 0.17587 0.15520 1.17427 0.81431 0.72395 0.59904 0.86571 0.90429 0.89472 0.05284 0.16588 0.15389 1.17427 0.81431 0.72395 0.59904 0.86571 0.90488 0.89414 0.05283 0.16660 0.15317 1.17441 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AuxInfo=1/0/N:11,12,7,8,5,6,21,23,22,24,15,17,16,18,9,10,25,26,19,20,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s5;s2s6;s7;s8;s1;s2;s13;s14;s13;s14;;;s15s19;s16s20;s17s19;s18s20;s3s19;s4s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000298699 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,21,23,22,24,15,17,16,18,9,10,25,26,19,20,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s5;s2s6;s7;s8;s1;s2;s13;s14;s13;s14;;;s15s19;s16s20;s17s19;s18s20;s3s19;s4s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19351.inp" -scrdir="/scratch/" chk=000298699-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 000298699 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 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| 0.000149 0.000023 0.011608 0.003147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.106627e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.1273350890 316 736 316 95 95 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 54 54 54 1.00e+00 60 F C22H28N2O2 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 0 0 0 324.24759999999975 AuxInfo=1/0/N:11,12,7,8,5,6,21,23,22,24,15,17,16,18,9,10,25,26,19,20,13,14,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OON2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s5;s2s6;s7;s8;s1;s2;s13;s14;s13;s14;;;s15s19;s16s20;s17s19;s18s20;s3s19;s4s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1440058 0.0312487 0.0304650 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= 22578 NPrTT= 114156 LenC2= 13372 LenP2D= 41168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.49D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 259 259 260 262 262 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.13702718262 -1113.29335518478 -0.156328002156 -1113.52693684985 -0.233581665069 -1113.52834178206 -0.001404932215 -1113.55593180651 -0.027590024448 -1113.55734824148 -0.001416434968 -1113.55750116109 -0.000152919613 -1113.55752216723 -0.000021006133 -1113.55726644151 0.000255725720 -1113.55727062037 -0.000004178867 -1113.55726922002 0.000001400349 -1113.55727148576 -0.000002265742 -1113.55727153714 -0.000000051372 -1113.55727154054 -0.000000003406 -1113.55727154066 -0.000000000121 -1113.55727154067 -0.000000000010 -1113.55727154 16 1.107906117731e+03 -6.375367067586e+03 2.261776343225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 480000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 2.30D+03 4.40D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 4.99D+02 5.39D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.68D+00 1.07D-01. 161 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 7.22D-04 2.11D-03. 90 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 4.87D-08 2.41D-05. 10 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 4.43D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.49D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 749 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 713.199 -39.277 247.446 0.087 0.116 138.273 1114.095 -142.041 517.616 0.221 0.334 222.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4781.700S 2018-04-18T21:50:40.000+02:00 -18.79415 -18.79415 -14.00730 -14.00727 -9.96860 -9.96860 -9.95618 -9.95618 -9.92753 -9.92753 -9.91147 -9.91147 -9.91091 -9.91091 -9.90898 -9.90898 -9.90715 -9.90715 -9.90488 -9.90488 -9.90202 -9.90202 -9.89970 -9.89970 -9.88752 -9.88752 -0.97016 -0.97015 -0.89421 -0.78960 -0.77916 -0.75704 -0.73152 -0.72918 -0.69369 -0.68265 -0.68207 -0.68016 -0.65800 -0.64819 -0.59447 -0.58512 -0.57177 -0.56234 -0.55044 -0.53657 -0.52700 -0.52675 -0.51136 -0.49313 -0.47811 -0.47410 -0.45203 -0.44193 -0.44193 -0.44113 -0.41194 -0.41077 -0.40384 -0.39833 -0.39599 -0.39598 -0.39402 -0.38078 -0.37820 -0.37521 -0.37376 -0.35759 -0.35686 -0.35438 -0.34978 -0.34114 -0.33944 -0.32476 -0.32192 -0.32013 -0.31954 -0.31831 -0.30455 -0.30397 -0.29810 -0.29774 -0.29676 -0.28937 -0.28750 -0.28057 -0.27920 -0.27633 -0.26836 -0.24021 -0.23079 -0.23028 -0.20240 -0.17549 -0.17513 -0.08853 -0.04882 -0.03882 -0.03627 0.01227 0.02297 0.04775 0.04787 0.07857 0.07922 0.08170 0.08172 0.09690 0.10109 0.10410 0.11111 0.11159 0.12354 0.12466 0.13063 0.13088 0.13429 0.14137 0.14232 0.14460 0.14507 0.14508 0.15827 0.15833 0.16203 0.16595 0.16745 0.17010 0.17287 0.17287 0.17565 0.17704 0.17944 0.17944 0.18313 0.18679 0.19621 0.20036 0.20713 0.21786 0.22618 0.23229 0.23233 0.23243 0.23632 0.23767 0.23877 0.25473 0.25624 0.26908 0.26941 0.27031 0.27443 0.27582 0.27996 0.28209 0.28805 0.28813 0.29665 0.29882 0.30147 0.30752 0.30865 0.30875 0.31548 0.31917 0.32813 0.33179 0.33308 0.33450 0.33972 0.34135 0.34931 0.35035 0.36609 0.36649 0.37227 0.37416 0.37790 0.38087 0.38347 0.38713 0.38842 0.39411 0.39516 0.40522 0.40580 0.41309 0.41511 0.41834 0.42457 0.43124 0.43231 0.43398 0.43788 0.44104 0.44454 0.45437 0.46251 0.47077 0.47278 0.47345 0.47442 0.47801 0.51056 0.51176 0.51402 0.51520 0.51565 0.52954 0.55704 0.57221 0.58021 0.58674 0.62397 0.62528 0.62659 0.62887 0.63892 0.64250 0.65476 0.66269 0.66409 0.68263 0.69129 0.70244 0.73386 0.75691 0.77090 0.79040 0.82850 0.82998 0.83598 0.83985 0.85544 0.86036 0.89519 0.90554 0.91241 0.91658 0.92736 0.94786 0.95037 0.95422 0.96350 0.96355 0.96555 0.98259 0.99032 0.99787 1.01494 1.01649 1.01653 1.02101 1.04261 1.04417 1.05575 1.06424 1.07547 1.07558 1.09096 1.09097 1.11056 1.11477 1.11483 1.12508 1.12804 1.12811 1.14197 1.15279 1.16748 1.17417 1.19738 1.20009 1.21811 1.24294 1.24297 1.24545 1.28565 1.28959 1.33165 1.37878 1.42078 1.42307 1.48059 1.48087 1.49059 1.58427 1.79700 1.79701 22.28176 22.29034 22.48458 22.48459 22.51698 22.51842 22.56886 22.56890 22.57243 22.57333 22.58320 22.59166 22.63472 22.63476 22.66108 22.66140 22.66757 22.67288 22.72220 22.72964 22.78067 22.78162 31.50415 31.56592 41.56177 41.56180 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 52 53 54 O O N 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 H H H -0.258636 -0.258642 -0.091301 -0.091301 -0.382160 -0.382159 -0.342242 -0.342242 -0.294707 -0.294702 -0.686050 -0.686050 0.353630 0.353629 -0.381889 -0.381889 -0.337990 -0.337990 0.426736 0.426739 -0.353641 -0.353642 -0.378732 -0.378727 -0.378546 -0.378546 0.211585 0.211626 0.211610 0.211602 0.194165 0.194177 0.194153 0.194188 0.205923 0.205876 0.205944 0.205853 0.212753 0.218463 0.212791 0.212787 0.218463 0.212758 0.251923 0.251924 0.248664 0.248662 0.230330 0.230330 0.269432 0.269432 0.237819 0.237817 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 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.258636 -0.258642 -0.091301 -0.091301 0.041051 0.041054 0.046100 0.046100 0.117092 0.117094 -0.042043 -0.042043 0.353630 0.353629 -0.129967 -0.129966 -0.089325 -0.089328 0.426736 0.426739 -0.123312 -0.123312 -0.109300 -0.109295 -0.140727 -0.140729 0.00000 4.80686282e-05 -3.34633076e-05 2.33200929e-03 7.13199116e+02 -3.92771923e+01 2.47445752e+02 8.69224166e-02 1.15696898e-01 1.38273373e+02 -4.5509 -2.8904 -0.0023 0.0019 0.0026 6.9402 11.4636 15.4619 25.5124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4636 15.4616 25.1760 27.0807 41.6805 43.3210 57.4548 60.8007 70.8198 71.6831 97.8171 98.4074 114.9744 138.4158 144.5063 146.5316 168.4282 186.0026 186.3553 214.0011 215.5501 216.1291 226.2829 252.4010 262.2580 291.1129 317.2329 379.8735 382.4598 392.6896 409.5788 418.3401 425.6366 430.6506 485.3802 511.0404 515.6299 522.3636 538.1591 589.2086 624.8126 633.0301 637.2812 733.5009 737.5421 743.6949 743.7035 779.2140 781.1177 809.8718 809.9290 826.2512 826.6255 838.2249 840.5347 850.7511 868.6692 903.3155 903.4108 941.0981 941.1567 948.6423 953.5734 964.0705 964.2849 970.8019 975.4362 977.2168 982.2871 986.9597 999.2096 999.5810 1041.3813 1041.5358 1082.9150 1082.9632 1113.5668 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