Gaussian 09 GINC-KIMIK2029 CBGUSER 000128246 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.29499999999973 0 1 AuxInfo=1/0/N:28,29,25,23,24,14,15,3,18,19,12,5,13,4,16,17,20,21,27,26,11,8,10,22,9,6,7,2,1/E:(1,2)(4,5)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7s8;s7;s6;s8;s9;s12;s13s14;s10;s10;s11;s11;s16;s17;s1s20s21;s18;s19;s23s24;s1;s2s26;s2;s2;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30994.inp" -scrdir="/scratch/" chk=000128246.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000128246 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 16 14 12 12 12 12 12 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 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 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 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 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 29 22 26 27 28 29 4 5 30 31 6 32 33 8 34 35 7 11 9 10 9 12 13 16 17 18 19 14 36 15 37 15 38 39 20 40 21 41 23 42 24 43 22 44 22 45 25 46 25 47 48 27 49 50 51 52 53 54 55 56 57 58 1.3612 1.4267 1.4553 1.4649 1.4649 1.5342 1.5322 1.0977 1.0974 1.5161 1.0979 1.0988 1.5095 1.0972 1.098 1.3611 1.4791 1.4969 1.4869 1.4147 1.4031 1.4049 1.3889 1.3887 1.3915 1.3916 1.3938 1.0872 1.3954 1.0866 1.3912 1.086 1.0861 1.3948 1.0869 1.3949 1.0871 1.3949 1.0871 1.3948 1.0872 1.3948 1.0865 1.3948 1.086 1.3949 1.086 1.3949 1.0861 1.0861 1.5205 1.0946 1.0942 1.0976 1.0979 1.0964 1.0951 1.0959 1.0952 1.0965 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 22 27 27 28 4 4 4 5 5 30 3 3 3 6 6 32 3 3 3 8 8 34 4 4 7 6 6 9 5 5 9 7 7 8 7 7 16 6 6 18 8 8 14 9 9 15 12 12 15 13 13 14 10 10 20 10 10 21 11 11 23 11 11 24 16 16 22 17 17 22 1 1 20 18 18 25 19 19 25 23 23 24 1 1 1 27 27 49 2 2 2 26 26 51 2 2 2 53 53 54 2 2 2 56 56 57 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 8 34 35 34 35 35 7 11 11 9 10 10 9 12 12 8 13 13 16 17 17 18 19 19 14 36 36 15 37 37 15 38 38 14 39 39 20 40 40 21 41 41 23 42 42 24 43 43 22 44 44 22 45 45 20 21 21 25 46 46 25 47 47 24 48 48 27 49 50 49 50 50 26 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 117.0697 110.7171 110.7183 110.1723 115.38 107.9011 109.5291 109.213 108.3303 106.0946 113.6167 108.5867 109.51 111.3189 108.9404 104.4621 112.9511 108.7974 110.297 110.6107 108.8191 105.0746 123.0859 113.8869 123.0268 118.8624 120.1441 120.9751 120.9477 119.4639 119.5883 121.8869 119.1365 118.9635 119.5457 119.5794 120.8748 119.7675 119.7636 120.4689 120.6028 120.4385 118.9586 120.7443 121.3741 117.8763 119.9958 119.9859 120.0183 120.1022 119.9174 119.9803 119.5626 121.3009 119.1353 119.563 121.1674 119.2677 119.7662 121.0391 119.1946 119.7687 121.03 119.2013 119.9971 119.6762 120.3267 119.9952 117.53 122.4504 119.9925 120.0001 120.0074 119.9985 120.0037 119.9978 119.999 120.0018 119.9992 119.9988 119.9991 120.0021 108.741 109.2241 106.9346 109.8805 112.0517 109.9249 110.6752 110.705 110.5584 110.0766 110.0352 104.6346 109.1866 114.1422 111.137 106.9129 106.2158 108.8656 114.2778 109.0004 111.3019 106.6892 109.0059 106.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 26 26 22 22 22 28 28 28 29 29 29 27 27 27 29 29 29 27 27 27 28 28 28 5 5 5 30 30 30 31 31 31 4 4 4 30 30 30 31 31 31 3 3 32 32 33 33 3 3 34 34 35 35 4 4 11 11 4 4 7 7 6 6 10 10 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 7 7 17 17 7 7 16 16 6 6 19 19 6 6 18 18 8 8 36 36 9 9 37 37 12 12 38 38 10 10 40 40 10 10 41 41 11 11 42 42 11 11 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 1 1 1 49 49 49 50 50 50 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 22 22 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 20 21 27 49 50 26 51 52 26 51 52 53 54 55 53 54 55 56 57 58 56 57 58 6 32 33 6 32 33 6 32 33 8 34 35 8 34 35 8 34 35 7 11 7 11 7 11 9 12 9 12 9 12 9 10 9 10 18 19 18 19 8 13 8 13 16 17 16 17 7 13 7 13 14 36 14 36 15 37 15 37 20 40 20 40 21 41 21 41 23 42 23 42 24 43 24 43 15 38 15 38 14 39 14 39 13 39 13 39 22 44 22 44 22 45 22 45 25 46 25 46 25 47 25 47 1 21 1 21 1 20 1 20 24 48 24 48 23 48 23 48 2 51 52 2 51 52 2 51 52 150.0009 -29.9629 -150.9196 -31.0112 87.8997 61.7632 -60.5723 -176.0542 -60.7319 176.9326 61.4507 168.6043 -71.8238 51.7618 -68.583 50.9889 174.5746 73.824 -166.9334 -50.1858 -48.988 70.2546 -172.9978 -39.0706 -163.5187 82.9856 -161.4828 74.0692 -39.4265 83.4501 -40.9979 -154.4936 -41.7984 -165.0253 80.2155 79.9105 -43.3164 -158.0756 -164.9563 71.8168 -42.9424 70.3344 -109.8689 -166.7048 13.0919 -52.0371 127.7595 68.064 -111.8569 -169.7199 10.3592 -54.7764 125.3027 -3.386 178.1596 176.8357 -1.6186 -89.7772 90.2155 90.0196 -89.9877 -47.88 133.4545 130.5611 -48.1045 -91.5844 88.3559 89.9944 -90.0653 0.7373 179.4051 -179.3419 -0.6741 -179.7013 0.2375 0.3768 -179.6845 179.2959 -1.5563 0.591 179.7388 179.9466 0.3581 0.0071 -179.5814 -179.9498 0.5498 -0.0104 -179.5107 -179.997 0.0545 0.0103 -179.9382 -179.9992 -0.0637 -0.0066 179.929 0.0195 179.9701 -179.9202 0.0304 -0.2003 179.6711 -179.3771 0.4943 -0.1105 -179.9819 179.9389 0.0675 0.0017 -179.881 179.5992 -0.2835 0.0048 -178.2428 179.5147 1.2671 -0.0105 179.9932 179.9389 -0.0573 0.003 -179.9861 -179.9337 0.0772 -179.971 -0.0072 -0.0891 179.8747 179.9677 0.0039 -1.8739 178.1624 0.007 179.9892 -179.9967 -0.0146 -0.0032 -179.9854 179.9859 0.0037 179.2636 -58.0345 56.7753 59.7638 -177.5343 -62.7245 -62.7475 59.9543 174.7642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 348 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 22032 LenP2D= 66420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.52D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00472 0.00629 0.00746 0.00834 0.00956 0.00983 0.01174 0.01211 0.01325 0.01445 0.01626 0.01706 0.01727 0.01906 0.02001 0.02042 0.02095 0.02098 0.02110 0.02129 0.02132 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02169 0.02170 0.02172 0.02175 0.02179 0.02183 0.02190 0.02205 0.02222 0.02243 0.02362 0.02563 0.02911 0.03490 0.04057 0.04311 0.04716 0.05293 0.05641 0.05650 0.05752 0.05787 0.06427 0.06921 0.06926 0.07491 0.07529 0.07922 0.08052 0.09351 0.09422 0.09837 0.10995 0.11155 0.12401 0.13154 0.13508 0.15177 0.15720 0.15982 0.15991 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16020 0.16028 0.16056 0.16077 0.16146 0.17748 0.19370 0.19688 0.19987 0.21639 0.21974 0.22000 0.22003 0.22021 0.22132 0.22495 0.22698 0.23317 0.23445 0.24105 0.24170 0.24629 0.24799 0.25028 0.25776 0.26623 0.27542 0.28171 0.28499 0.30305 0.30501 0.30742 0.31359 0.33564 0.33798 0.33905 0.33921 0.33938 0.33956 0.33972 0.33983 0.34007 0.34075 0.34086 0.34122 0.34137 0.34225 0.34255 0.34321 0.34399 0.34732 0.35056 0.35136 0.35154 0.35182 0.35210 0.35244 0.35263 0.35270 0.35274 0.35277 0.35299 0.35322 0.35865 0.36379 0.36588 0.37311 0.38576 0.39754 0.41580 0.41877 0.42259 0.42386 0.42952 0.43558 0.44556 0.45811 0.45917 0.46352 0.46443 0.46487 0.46712 0.46818 0.46996 0.47110 0.47678 0.49501 0.51985 0.53602 RFO step: Lambda=-1.53713552D-07. 1 2 3 0.00180485 0.00000139 0.00000000 0.00000059 0.00000017 0.00000017 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 R56 R57 R58 R59 R60 R61 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.65367 2.78120 2.78330 2.78048 2.77997 2.93971 2.93945 2.09366 2.09247 2.88982 2.08729 2.09128 2.87266 2.08964 2.09297 2.62218 2.82559 2.83577 2.82890 2.71155 2.67680 2.68855 2.69381 2.68353 2.69072 2.69187 2.66948 2.07329 2.66457 2.07034 2.67271 2.07110 2.07072 2.65290 2.06831 2.66817 2.07088 2.66831 2.07208 2.66439 2.06945 2.67961 2.06793 2.67758 2.06747 2.67198 2.07138 2.67457 2.07123 2.07073 2.92714 2.09657 2.09678 2.09038 2.09055 2.09011 2.11568 2.08805 2.11562 2.09016 2.08816 2.06042 2.01949 2.02047 1.99021 1.93966 1.89199 1.92943 1.92767 1.90091 1.87314 1.97001 1.89584 1.88520 1.92716 1.90872 1.87403 1.97720 1.91366 1.87747 1.92360 1.89729 1.87100 2.08000 2.03721 2.16505 2.08966 2.15712 2.03581 2.10064 2.10349 2.07878 2.11453 2.09566 2.07294 2.12531 2.10738 2.05007 2.11493 2.11092 2.05624 2.12035 2.07394 2.08887 2.11907 2.07236 2.09172 2.08558 2.09731 2.10027 2.08940 2.09449 2.09930 2.11985 2.08085 2.08246 2.12720 2.07904 2.07694 2.11460 2.08770 2.08052 2.11368 2.07682 2.09267 2.09482 2.11697 2.07138 2.08366 2.08486 2.11466 2.01761 2.17515 2.09040 2.09914 2.08917 2.09487 2.10098 2.08808 2.09412 2.08161 2.10074 2.10083 1.84636 1.91676 1.91499 1.94150 1.94280 1.90092 2.01633 1.89878 1.90004 1.88715 1.88774 1.86849 1.91031 1.99977 1.91231 1.87221 1.88256 1.88300 1.99951 1.91037 1.91251 1.87225 1.88317 1.88233 -3.12870 0.00547 -3.12438 -1.02755 1.06138 1.20512 -0.92035 -2.95084 -1.19019 2.96753 0.93703 2.87049 -1.30933 0.80952 -1.00457 1.09880 -3.06554 1.31385 -2.86605 -0.80520 -1.09385 1.00943 3.07028 -0.78958 -2.93287 1.32287 -2.91114 1.22875 -0.79869 1.32343 -0.81987 -2.84730 -0.72038 -2.87718 1.37695 1.38019 -0.77661 -2.80566 -2.85006 1.27633 -0.75273 1.38298 -1.71432 -2.77448 0.41141 -0.71605 2.46984 1.24968 -1.91724 -2.88217 0.23410 -0.83634 2.27993 -0.13770 2.96571 2.95614 -0.22364 -0.80594 2.28428 2.38234 -0.81063 -0.77819 2.37475 2.39899 -0.73125 -0.73445 2.43917 2.37005 -0.73952 -0.02962 3.10077 3.13694 -0.01586 -3.11781 0.01666 -0.00123 3.13324 -3.12863 0.00444 0.02405 -3.12607 -3.13272 0.00153 -0.02215 3.11210 3.13814 -0.00769 0.02724 -3.11860 3.10917 -0.06182 0.01739 3.12959 -3.10073 0.03578 -0.00883 3.12768 0.01076 -3.13817 -3.12365 0.01061 -0.01473 3.12695 3.13548 -0.00602 -0.00284 3.13866 -3.13709 0.00441 0.00133 3.13804 -3.13291 0.00380 -0.01135 3.13301 3.13448 -0.00435 -0.01460 3.12557 -3.12692 0.01326 -0.00258 3.13566 -3.13904 -0.00080 -3.13326 0.01537 0.01309 -3.12147 3.13885 -0.01045 -0.00555 3.12834 0.00274 -3.13564 -3.13743 0.00737 0.00574 -3.13906 -3.13249 0.00589 -3.12295 -0.99126 1.02645 1.07967 -3.07183 -1.05413 -1.04380 1.08789 3.10559 0.00008 0.00010 0.00004 0.00006 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00005 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 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0.00000 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00013 -0.00013 -0.00022 -0.00029 0.00011 -0.00002 0.00018 -0.00005 0.00009 0.00011 -0.00002 -0.00001 0.00008 -0.00014 -0.00002 0.00001 0.00012 -0.00027 0.00000 0.00012 0.00001 -0.00014 0.00019 -0.00006 0.00012 -0.00013 0.00004 0.00007 -0.00012 0.00005 0.00003 0.00009 -0.00013 -0.00021 0.00019 0.00001 0.00012 -0.00004 -0.00009 0.00004 -0.00007 0.00003 0.00007 -0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00010 0.00011 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00007 0.00004 0.00002 -0.00007 -0.00003 0.00012 -0.00009 -0.00003 -0.00001 0.00004 -0.00013 0.00007 0.00005 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00001 -0.00025 0.00010 0.00019 -0.00011 0.00006 0.00015 0.00006 -0.00022 -0.00003 -0.00001 0.00005 -0.00011 -0.00013 -0.00010 0.00013 0.00007 0.00014 -0.00024 -0.00002 -0.00006 0.00015 0.00014 0.00005 -0.00059 -0.00076 0.00113 0.00123 0.00120 -0.00011 -0.00021 -0.00018 0.00059 0.00048 0.00051 -0.00006 -0.00005 -0.00003 -0.00070 -0.00070 -0.00067 0.00010 0.00011 0.00013 0.00074 0.00076 0.00077 0.00056 0.00040 0.00044 0.00045 0.00029 0.00033 0.00029 0.00013 0.00017 -0.00071 -0.00080 -0.00074 -0.00064 -0.00074 -0.00067 -0.00046 -0.00056 -0.00049 0.00077 0.00089 0.00088 0.00099 0.00082 0.00093 0.00025 0.00005 0.00042 0.00021 0.00050 0.00030 -0.00140 -0.00053 -0.00152 -0.00065 0.00062 0.00039 0.00074 0.00051 0.00103 0.00155 0.00023 0.00074 -0.00125 -0.00077 -0.00040 0.00008 -0.00005 -0.00056 0.00016 -0.00035 0.00035 0.00018 0.00014 -0.00003 -0.00015 -0.00030 0.00035 0.00021 0.00024 0.00045 -0.00023 -0.00002 -0.00062 -0.00051 -0.00015 -0.00004 -0.00036 -0.00034 -0.00014 -0.00012 0.00029 0.00020 0.00007 -0.00002 0.00008 -0.00006 0.00026 0.00012 -0.00013 -0.00008 0.00002 0.00006 -0.00009 -0.00014 0.00005 0.00000 0.00051 0.00019 0.00030 -0.00002 0.00023 0.00004 0.00012 -0.00007 0.00006 0.00009 0.00003 0.00006 0.00008 0.00005 0.00017 0.00014 -0.00059 -0.00042 -0.00027 -0.00010 0.00024 0.00005 0.00044 0.00025 0.00009 -0.00003 0.00006 -0.00006 -0.00016 -0.00004 -0.00013 -0.00001 0.00197 0.00213 0.00216 0.00217 0.00232 0.00236 0.00204 0.00219 0.00223 2.65387 2.78150 2.78347 2.78078 2.78019 2.93979 2.93953 2.09364 2.09248 2.88980 2.08729 2.09122 2.87271 2.08964 2.09296 2.62235 2.82543 2.83565 2.82882 2.71163 2.67677 2.68865 2.69393 2.68344 2.69081 2.69193 2.66946 2.07330 2.66453 2.07034 2.67273 2.07110 2.07073 2.65283 2.06834 2.66825 2.07090 2.66831 2.07204 2.66432 2.06948 2.67970 2.06793 2.67747 2.06746 2.67197 2.07138 2.67460 2.07124 2.07074 2.92716 2.09654 2.09673 2.09039 2.09051 2.09007 2.11565 2.08802 2.11558 2.09015 2.08815 2.06040 2.01936 2.02033 1.98999 1.93936 1.89209 1.92941 1.92785 1.90086 1.87323 1.97012 1.89582 1.88519 1.92724 1.90857 1.87401 1.97722 1.91378 1.87721 1.92359 1.89741 1.87101 2.07986 2.03740 2.16499 2.08977 2.15699 2.03586 2.10071 2.10336 2.07883 2.11457 2.09575 2.07281 2.12510 2.10757 2.05008 2.11506 2.11088 2.05615 2.12039 2.07387 2.08890 2.11914 2.07235 2.09166 2.08554 2.09733 2.10029 2.08942 2.09446 2.09931 2.11985 2.08075 2.08257 2.12721 2.07907 2.07690 2.11462 2.08774 2.08045 2.11372 2.07685 2.09261 2.09479 2.11710 2.07129 2.08363 2.08485 2.11470 2.01748 2.17522 2.09046 2.09917 2.08914 2.09488 2.10102 2.08807 2.09409 2.08156 2.10079 2.10083 1.84637 1.91651 1.91509 1.94169 1.94269 1.90098 2.01648 1.89884 1.89982 1.88711 1.88773 1.86853 1.91020 1.99964 1.91221 1.87234 1.88263 1.88314 1.99928 1.91034 1.91245 1.87239 1.88331 1.88238 -3.12929 0.00471 -3.12325 -1.02632 1.06258 1.20501 -0.92056 -2.95103 -1.18961 2.96801 0.93754 2.87043 -1.30938 0.80949 -1.00527 1.09810 -3.06621 1.31395 -2.86593 -0.80507 -1.09311 1.01019 3.07105 -0.78902 -2.93247 1.32331 -2.91069 1.22904 -0.79836 1.32372 -0.81974 -2.84713 -0.72109 -2.87799 1.37621 1.37955 -0.77735 -2.80634 -2.85052 1.27577 -0.75322 1.38375 -1.71343 -2.77360 0.41240 -0.71524 2.47076 1.24993 -1.91720 -2.88175 0.23431 -0.83583 2.28023 -0.13910 2.96518 2.95462 -0.22429 -0.80532 2.28467 2.38308 -0.81012 -0.77715 2.37630 2.39922 -0.73051 -0.73570 2.43841 2.36964 -0.73944 -0.02967 3.10021 3.13710 -0.01621 -3.11747 0.01683 -0.00109 3.13321 -3.12878 0.00415 0.02439 -3.12586 -3.13248 0.00198 -0.02238 3.11208 3.13753 -0.00820 0.02709 -3.11863 3.10881 -0.06216 0.01725 3.12947 -3.10044 0.03598 -0.00876 3.12766 0.01084 -3.13822 -3.12339 0.01073 -0.01486 3.12687 3.13549 -0.00596 -0.00294 3.13852 -3.13704 0.00441 0.00184 3.13822 -3.13261 0.00377 -0.01111 3.13304 3.13461 -0.00442 -0.01454 3.12566 -3.12688 0.01333 -0.00250 3.13572 -3.13887 -0.00066 -3.13385 0.01495 0.01282 -3.12157 3.13909 -0.01039 -0.00511 3.12859 0.00284 -3.13568 -3.13737 0.00731 0.00558 -3.13910 -3.13263 0.00589 -3.12097 -0.98913 1.02861 1.08184 -3.06950 -1.05177 -1.04176 1.09008 3.10782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.008635 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.709962e-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 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 29 22 26 27 28 29 4 5 30 31 6 32 33 8 34 35 7 11 9 10 9 12 13 16 17 18 19 14 36 15 37 15 38 39 20 40 21 41 23 42 24 43 22 44 22 45 25 46 25 47 48 27 49 50 51 52 53 54 55 56 57 58 1.4043 1.4717 1.4729 1.4714 1.4711 1.5556 1.5555 1.1079 1.1073 1.5292 1.1045 1.1067 1.5201 1.1058 1.1076 1.3876 1.4952 1.5006 1.497 1.4349 1.4165 1.4227 1.4255 1.4201 1.4239 1.4245 1.4126 1.0971 1.41 1.0956 1.4143 1.096 1.0958 1.4039 1.0945 1.4119 1.0959 1.412 1.0965 1.4099 1.0951 1.418 1.0943 1.4169 1.0941 1.414 1.0961 1.4153 1.0961 1.0958 1.549 1.1095 1.1096 1.1062 1.1063 1.106 1.1196 1.1049 1.1195 1.1061 1.105 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 22 27 27 28 4 4 4 5 5 30 3 3 3 6 6 32 3 3 3 8 8 34 4 4 7 6 6 9 5 5 9 7 7 8 7 7 16 6 6 18 8 8 14 9 9 15 12 12 15 13 13 14 10 10 20 10 10 21 11 11 23 11 11 24 16 16 22 17 17 22 1 1 20 18 18 25 19 19 25 23 23 24 1 1 1 27 27 49 2 2 2 26 26 51 2 2 2 53 53 54 2 2 2 56 56 57 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 8 34 35 34 35 35 7 11 11 9 10 10 9 12 12 8 13 13 16 17 17 18 19 19 14 36 36 15 37 37 15 38 38 14 39 39 20 40 40 21 41 41 23 42 42 24 43 43 22 44 44 22 45 45 20 21 21 25 46 46 25 47 47 24 48 48 27 49 50 49 50 50 26 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 118.0535 115.7081 115.7641 114.0306 111.1341 108.4028 110.5482 110.4474 108.9139 107.3232 112.8734 108.6235 108.0142 110.4181 109.3615 107.3739 113.2855 109.6444 107.5713 110.2139 108.7068 107.2001 119.1755 116.7234 124.0483 119.7286 123.5941 116.6436 120.3578 120.521 119.1056 121.1538 120.0722 118.7708 121.7713 120.744 117.4605 121.1768 120.9467 117.8138 121.4873 118.8281 119.6833 121.4139 118.7375 119.8467 119.495 120.1672 120.3365 119.7139 120.0052 120.2809 121.4587 119.2239 119.3161 121.8799 119.1199 118.9998 121.1574 119.6166 119.2049 121.1047 118.9933 119.9014 120.0244 121.2937 118.6813 119.3848 119.4538 121.1612 115.6005 124.6269 119.7712 120.272 119.7005 120.0275 120.3773 119.638 119.9844 119.2676 120.3637 120.3684 105.7888 109.8222 109.7207 111.2396 111.314 108.9148 115.5271 108.7919 108.8641 108.1255 108.1597 107.0564 109.4527 114.5782 109.5672 107.2696 107.8625 107.8878 114.5637 109.4559 109.5787 107.2718 107.8979 107.8495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 26 26 22 22 22 28 28 28 29 29 29 27 27 27 29 29 29 27 27 27 28 28 28 5 5 5 30 30 30 31 31 31 4 4 4 30 30 30 31 31 31 3 3 32 32 33 33 3 3 34 34 35 35 4 4 11 11 4 4 7 7 6 6 10 10 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 7 7 17 17 7 7 16 16 6 6 19 19 6 6 18 18 8 8 36 36 9 9 37 37 12 12 38 38 10 10 40 40 10 10 41 41 11 11 42 42 11 11 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 1 1 1 49 49 49 50 50 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 22 22 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 20 21 27 49 50 26 51 52 26 51 52 53 54 55 53 54 55 56 57 58 56 57 58 6 32 33 6 32 33 6 32 33 8 34 35 8 34 35 8 34 35 7 11 7 11 7 11 9 12 9 12 9 12 9 10 9 10 18 19 18 19 8 13 8 13 16 17 16 17 7 13 7 13 14 36 14 36 15 37 15 37 20 40 20 40 21 41 21 41 23 42 23 42 24 43 24 43 15 38 15 38 14 39 14 39 13 39 13 39 22 44 22 44 22 45 22 45 25 46 25 46 25 47 25 47 1 21 1 21 1 20 1 20 24 48 24 48 23 48 23 48 2 51 52 2 51 52 2 51 -179.2613 0.3135 -179.0138 -58.8743 60.8125 69.0481 -52.7322 -169.0709 -68.1931 170.0267 53.6879 164.4668 -75.0192 46.3819 -57.5576 62.9565 -175.6424 75.2782 -164.2124 -46.1346 -62.6731 57.8363 175.914 -45.2397 -168.0413 75.795 -166.796 70.4024 -45.7613 75.8268 -46.9748 -163.1386 -41.2749 -164.8505 78.8932 79.0792 -44.4963 -160.7527 -163.2963 73.1282 -43.1282 79.2388 -98.2232 -158.9661 23.5719 -41.0268 141.5112 71.6012 -109.8499 -165.1363 13.4127 -47.9186 130.6304 -7.8898 169.9225 169.3742 -12.8136 -46.1768 130.8798 136.4978 -46.4456 -44.5869 136.0634 137.4519 -41.8978 -42.0809 139.7544 135.7936 -42.3711 -1.6971 177.6608 179.7335 -0.9085 -178.6376 0.9543 -0.0707 179.5213 -179.2571 0.2546 1.3778 -179.1105 -179.4916 0.0876 -1.2692 178.31 179.8024 -0.4407 1.5607 -178.6823 178.1426 -3.5418 0.9966 179.3123 -177.6588 2.0499 -0.5059 179.2027 0.6167 -179.8036 -178.9718 0.6079 -0.844 179.1613 179.6495 -0.3452 -0.1629 179.8318 -179.7418 0.2528 0.0761 179.7963 -179.5027 0.2175 -0.6501 179.508 179.5927 -0.2492 -0.8366 179.0822 -179.1591 0.7598 -0.1477 179.6603 -179.8537 -0.0457 -179.5225 0.8806 0.7501 -178.8468 179.8431 -0.5987 -0.3178 179.2404 0.1571 -179.659 -179.7615 0.4224 0.3288 -179.8551 -179.4785 0.3375 -178.9316 -56.7948 58.811 61.8605 -176.0027 -60.3969 -59.8054 62.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 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0.18996 -0.20864 -0.05238 -0.07280 -0.08795 -0.10010 0.21127 0.03305 -0.02411 -0.16753 0.03617 -0.00969 -0.01022 0.01069 0.16973 0.08609 0.05025 0.19222 -0.13161 0.12441 -0.02214 0.22084 -0.19635 0.06272 -0.02633 -0.04678 0.13356 -0.06914 -0.00418 0.07283 -0.03729 0.05297 -0.03982 -0.03092 0.13193 0.00517 -0.18315 0.23145 0.20210 -0.62558 -0.09075 0.23148 0.53275 -0.02746 -0.70371 -0.77580 0.26081 0.05950 -0.15643 -0.31377 -0.18057 0.20858 -0.03491 0.31078 -0.16575 -0.37103 -0.90160 -0.26296 -0.11452 0.13581 -0.32359 -0.04453 -0.03540 -0.02947 0.02089 -0.40436 0.21071 -0.00535 -0.16985 0.13959 -0.24491 1.03412 -1.42902 0.07480 -0.30024 0.44393 0.60029 -0.00209 -0.11588 0.24038 -0.58454 0.02279 -0.17240 -0.15488 0.56858 -0.13687 -0.87021 1.20340 -0.19152 -0.02578 -0.12054 -0.15481 -0.28506 -0.27080 -0.17951 -0.11731 0.07448 -0.06038 0.00276 0.15453 0.53843 0.01512 0.01709 -0.07820 -0.01261 0.07287 -0.00926 -0.00201 -0.01227 -0.04597 -0.01418 -0.00338 -0.12533 0.00822 -0.02166 -0.01515 -0.06160 -0.02567 0.00563 -0.00181 0.02018 -0.00114 -0.00273 -0.00464 -0.00273 0.00072 0.00012 0.00146 0.00344 -0.00251 0.00084 -0.00058 0.00257 0.04619 0.00692 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.4029 1.1632 -1.8919 2.2572 -170.8820 -170.7231 -159.2888 -4.0761 6.6831 0.6347 -3.9174 -3.7584 7.6758 -4.0761 6.6831 0.6347 175.9309 -2.0951 30.7820 3.9337 -12.0147 -72.1844 12.9285 6.9384 15.7288 -16.4714 -14810.7809 -4550.3022 -1331.6443 -146.3836 138.6958 -238.8849 -17.7688 -67.8511 0.5180 -2867.1017 -2443.5596 -942.6323 70.3067 35.6820 -20.5537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.29499999999973 AuxInfo=1/0/N:28,29,25,23,24,14,15,3,18,19,12,5,13,4,16,17,20,21,27,26,11,8,10,22,9,6,7,2,1/E:(1,2)(4,5)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7s8;s7;s6;s8;s9;s12;s13s14;s10;s10;s11;s11;s16;s17;s1s20s21;s18;s19;s23s24;s1;s2s26;s2;s2;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2154621 0.0846456 0.0654131 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= 328 329 329 330 330 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 21319 LenP2D= 63947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 327 327 329 329 329 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1174.11148670632 -1174.28520029847 -0.173713592157 -1174.55952282571 -0.274322527238 -1174.55755787534 0.001964950369 -1174.57491725313 -0.017359377785 -1174.57739908648 -0.002481833347 -1174.57747823983 -0.000079153356 -1174.57750008724 -0.000021847407 -1174.57801825523 -0.000518167994 -1174.57803922802 -0.000020972790 -1174.57802841790 0.000010810126 -1174.57804101998 -0.000012602079 -1174.57804145624 -0.000000436261 -1174.57804146189 -0.000000005657 -1174.57804146269 -0.000000000794 -1174.57804146286 -0.000000000171 -1174.57804146282 0.000000000040 -1174.57804146 17 1.170247019310e+03 -7.970518437197e+03 3.005667148237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 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. 1.58518230e-01 4.57648748e-01 -7.44335696e-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 55 56 57 58 8 7 6 6 6 6 6 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 1 -0.013610110 -0.010735219 0.035528274 -0.002935237 0.000549509 -0.001842503 0.005190136 0.007358214 -0.005587827 0.002978278 -0.004369054 0.005583949 -0.002756072 -0.004789862 -0.000283025 0.006192882 0.008981429 -0.001954088 0.013961108 0.003884163 -0.004987012 0.005152531 0.006705732 -0.008826608 -0.014406497 0.001819089 0.005590232 0.031235868 0.004517205 -0.002702606 0.007972138 -0.019298656 0.000897324 0.002294128 0.001221794 -0.002636455 -0.002414533 -0.004785814 0.004844143 0.011116807 -0.009005353 -0.002843084 -0.002331849 -0.007476402 0.009848208 -0.009165624 -0.005073407 0.011220069 -0.007469248 -0.003589360 -0.008421612 -0.001796727 0.005338958 0.013536940 -0.003400659 0.004040148 -0.013465116 -0.001676723 -0.003102988 0.016812547 0.006801233 0.002152644 -0.017806972 0.008944164 0.001729907 -0.007581568 -0.002473993 0.004691118 0.009899836 -0.004199609 0.004667539 -0.009424494 -0.009677238 0.010037476 0.000432327 0.000063832 -0.003433954 -0.002107165 0.003683281 -0.007188846 0.012767270 -0.019644684 -0.002096285 -0.003465303 -0.017692977 0.011639778 -0.000527811 0.006987029 0.000690877 0.000646093 -0.002023085 0.005383527 -0.004898792 -0.003386344 0.004757795 0.000062625 0.003900723 -0.006695998 0.002662253 0.004777949 -0.002085848 -0.003206732 -0.007627773 0.003079321 -0.000311935 0.003063423 0.002295628 -0.005510490 -0.006444657 0.002134664 0.002163216 0.004960547 -0.004971165 -0.000632245 0.000041903 -0.004986345 0.004547030 0.004359898 0.001807795 0.003218281 0.004056417 0.001039397 -0.003911627 0.003508060 -0.004032452 0.003565940 0.002828112 -0.004153709 -0.004011788 -0.005251671 -0.001292830 0.003811464 -0.005997227 -0.001297712 -0.002479047 -0.002108066 0.002582148 0.006063260 -0.002949813 0.002431735 -0.005791291 -0.004769245 0.005039012 0.000280724 0.002556459 0.005547314 -0.004859271 -0.003863224 -0.002381763 -0.009667486 -0.002486365 -0.006056252 -0.000972526 0.001596250 0.006101577 0.001881126 -0.004977234 0.002333795 -0.004296022 0.010278173 -0.001435495 -0.008177824 0.000858792 -0.004430442 0.003986469 0.010875375 0.000831162 -0.007741365 -0.005136067 0.002276694 -0.004209088 0.002437053 0.001098066 0.005291173 0.035528274 0.007279406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.61700657800 -1174.61703274015 -0.000026162154 -1174.61703266710 0.000000073053 -1174.61742535863 -0.000392691533 -1174.61744169519 -0.000016336561 -1174.61743411577 0.000007579428 -1174.61744275541 -0.000008639642 -1174.61744307349 -0.000000318077 -1174.61744307473 -0.000000001241 -1174.61744307498 -0.000000000258 -1174.61744307507 -0.000000000091 -1174.61744308 11 1.168397217351e+03 -7.831927367269e+03 2.937539555752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 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 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1.520592 1.538754 1.818187 22.283941 22.418700 22.426958 22.488985 22.520580 22.545466 22.562665 22.580450 22.582070 22.586478 22.588429 22.592927 22.614546 22.631479 22.634133 22.657665 22.670454 22.682422 22.689822 22.703579 22.715114 22.724810 22.740603 22.785473 22.797678 22.799038 22.824254 31.507573 41.573520 29.116020 22.050318 15.956710 15.958393 15.957946 15.958178 15.958297 15.954187 15.954163 15.953457 15.953917 15.953893 15.953534 15.955567 15.954283 15.956053 15.954002 15.955774 15.955748 15.954540 15.955637 15.954044 15.954518 15.954198 15.954088 15.954150 15.958351 15.956351 15.956306 2.527271 1.763886 1.443273 1.480155 1.522269 1.470595 1.500399 1.580077 1.581841 1.593306 1.602185 1.589203 1.686448 1.630536 1.423739 1.544535 1.526776 1.559290 1.435220 1.465116 1.455862 1.534164 1.520692 1.415236 1.415779 1.209306 1.370773 1.185076 1.173331 1.040707 1.250939 1.291122 1.153665 1.290538 1.281558 1.264395 1.177437 1.256275 1.309221 1.239045 1.210185 1.265911 1.188388 1.195764 1.299309 1.289508 1.315020 1.142194 1.278686 1.121599 1.312926 1.187032 1.265057 1.151604 1.172873 1.257136 1.238556 1.421905 1.309952 1.271094 1.359162 1.373702 1.430837 1.582671 1.631715 1.536483 1.291814 1.130192 1.142573 1.184425 1.213221 1.500937 1.474524 1.727788 1.451519 1.327680 1.466471 1.439171 1.450132 1.498846 1.639258 1.848215 1.192414 1.217110 1.304915 1.268844 1.502769 1.355727 1.265480 1.204779 1.395189 1.351391 1.220283 1.354365 1.282656 1.187240 1.186515 1.197268 1.171076 1.183957 1.303845 1.170387 1.173225 1.190604 1.113657 1.244839 1.465491 1.316430 1.316155 1.030859 1.375156 1.328543 1.369319 1.396213 1.394676 1.307836 1.235674 1.205970 1.068072 1.139986 1.134362 1.590390 1.580368 1.376725 1.617280 1.221821 1.214235 1.259156 1.535891 1.159910 1.568807 1.171020 1.293797 1.321695 1.475240 1.463312 1.417782 1.408106 1.379288 1.471160 1.495470 1.514285 1.557113 1.422922 1.606158 1.482301 1.144664 1.502319 1.394482 1.500349 1.548593 1.730710 1.504571 1.617339 1.859515 1.804086 1.669823 1.657409 2.165058 1.853861 1.719429 1.800831 1.993042 1.735734 1.952658 1.756144 1.913873 1.764818 1.790042 1.856245 2.172819 1.955440 1.916418 1.958542 2.020242 2.107867 1.751758 2.114905 1.850414 2.056409 1.997833 1.835244 2.078573 1.942554 1.772460 2.197477 1.930114 2.308947 2.056470 1.748011 2.222092 1.923989 2.050014 2.092136 1.985924 2.131390 2.334266 2.335423 2.103436 1.723422 2.227665 2.263593 1.982191 2.187651 2.271416 1.916272 2.396606 3.291390 2.811912 1.919193 2.665418 2.057899 2.270657 2.498672 2.253451 2.279002 2.144819 2.287925 2.200513 2.397999 2.404464 2.324677 2.273250 2.297021 2.366871 2.312516 2.249066 2.579387 2.640726 2.730788 2.758998 2.841983 2.779997 2.903131 2.798482 2.941754 2.791639 2.847870 2.960191 2.750931 2.918524 2.735915 2.710209 2.897658 2.898451 2.905783 2.716678 2.874190 2.581441 2.485101 2.985567 3.019366 3.014938 2.884253 3.031526 2.846089 2.712899 2.639034 2.716064 2.829550 2.528446 2.718810 2.743304 2.702993 2.720135 2.779933 2.617498 2.849609 2.799329 2.848520 2.763722 2.760825 2.739512 2.947679 2.851902 2.629873 2.886285 3.138572 2.736456 2.867299 2.927157 2.944122 3.077691 3.031000 3.406328 2.924800 2.942484 3.020825 2.936228 5.375326 57.410742 57.406777 57.406495 57.400296 57.414424 57.391772 57.406107 57.408909 57.407017 57.405716 57.396414 57.408148 57.404443 57.402737 57.387313 57.396999 57.400012 57.388790 57.393927 57.403696 57.393678 57.397269 57.400576 57.382110 57.384334 57.379765 57.405322 80.072448 105.841191 1.168397217351D+03 PT15766.100S Mon Jul 3 03:09:31 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13217 0.85950 0.93360 0.89021 1.00630 1.26483 1.21365 0.16882 0.43097 0.35219 1.15940 0.83088 0.84091 0.70075 1.15702 0.90085 0.96312 0.36169 0.00734 0.10090 1.17430 0.81417 0.72981 0.59055 0.91293 0.87844 0.87298 0.19886 0.11939 0.09927 1.17423 0.81409 0.72257 0.67485 0.87308 0.93129 0.88854 0.12521 0.25049 0.13965 1.17421 0.81410 0.72111 0.69175 0.93276 0.87122 0.89417 0.25446 0.11945 0.17871 1.17437 0.81374 0.74934 0.44448 0.89248 0.92276 0.77272 -0.09521 -0.07644 0.25766 1.17430 0.81371 0.74316 0.48984 0.89710 0.91747 0.80082 -0.11674 -0.00079 0.28838 1.17436 0.81374 0.75373 0.42148 0.86477 0.87682 0.85491 -0.03115 0.00207 -0.05747 1.17433 0.81371 0.75201 0.44475 0.86408 0.88062 0.87045 -0.03861 0.00846 -0.04941 1.17425 0.81376 0.74737 0.46325 0.90180 0.80955 0.93174 -0.12669 0.18975 -0.29342 1.17431 0.81372 0.75468 0.45157 0.84114 0.85396 0.93294 0.01736 0.05369 -0.23982 1.17435 0.81397 0.75257 0.53557 0.87551 0.88066 0.87781 0.19697 0.11938 0.23042 1.17434 0.81393 0.75295 0.54357 0.88101 0.87560 0.87670 0.17290 0.09760 0.23222 1.17437 0.81410 0.75485 0.51526 0.87726 0.88700 0.86489 0.15545 0.13752 0.06181 1.17436 0.81408 0.75316 0.51835 0.86869 0.88889 0.87320 0.06690 0.16806 0.13659 1.17434 0.81394 0.75160 0.54175 0.91837 0.78132 0.93841 0.08875 0.22659 0.15187 1.17434 0.81387 0.75010 0.55752 0.91513 0.77741 0.94212 0.08813 0.21542 0.18420 1.17434 0.81394 0.75192 0.53677 0.84631 0.85597 0.93535 0.17201 0.13581 0.18127 1.17434 0.81393 0.75166 0.53791 0.84381 0.85826 0.93605 0.15509 0.14650 0.20312 1.17430 0.81404 0.74704 0.54133 0.92080 0.79694 0.93287 0.07100 0.23733 0.16733 1.17427 0.81403 0.74669 0.52580 0.92744 0.81170 0.92330 0.08530 0.26514 0.11972 1.17437 0.81397 0.77571 0.26972 0.79107 0.81431 0.96901 -0.01948 0.17153 -0.09224 1.17438 0.81409 0.75546 0.50820 0.83825 0.84799 0.93900 0.13018 0.12624 0.10293 1.17438 0.81408 0.75528 0.50676 0.84039 0.84828 0.93716 0.15259 0.12309 0.08757 1.17437 0.81413 0.75421 0.52076 0.84906 0.86025 0.91874 0.19972 0.19249 -0.02926 1.17430 0.81414 0.74746 0.60768 0.84210 0.94961 0.83902 0.03918 0.18892 0.11716 1.17427 0.81411 0.73267 0.63220 0.83299 0.95103 0.87617 0.08104 0.27053 0.11168 1.17424 0.81431 0.73491 0.68234 0.94595 0.88883 0.86788 0.21835 0.17326 0.15286 1.17424 0.81431 0.73489 0.68391 0.93836 0.83026 0.93415 0.22672 0.10402 0.21419 0.51887 0.26109 0.51998 0.26291 0.51747 0.24521 0.51463 0.24755 0.51934 0.25683 0.51636 0.25983 0.52157 0.23631 0.52211 0.22413 0.52127 0.24926 0.52110 0.24851 0.52021 0.23123 0.52021 0.24557 0.51998 0.23986 0.52066 0.24428 0.51675 0.23054 0.52123 0.22892 0.52131 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13232 0.85936 0.94308 0.91083 1.00303 1.24952 1.17851 0.21274 0.41421 0.36163 1.15929 0.83111 0.82665 0.68251 1.15897 0.90787 0.96986 0.37637 0.04389 0.11836 1.17436 0.81419 0.72929 0.60849 0.89539 0.89770 0.84338 0.18049 0.16900 0.07063 1.17426 0.81410 0.71861 0.71316 0.85568 0.93957 0.87881 0.13070 0.24714 0.14207 1.17425 0.81412 0.71948 0.70604 0.91686 0.87159 0.89005 0.22204 0.14958 0.17255 1.17439 0.81377 0.74372 0.49524 0.89403 0.89706 0.77929 -0.10890 -0.07073 0.22807 1.17434 0.81371 0.74459 0.45862 0.89207 0.90187 0.80365 -0.10337 -0.04265 0.22474 1.17441 0.81377 0.75280 0.44565 0.84346 0.90968 0.82033 -0.01631 -0.08586 0.02355 1.17436 0.81372 0.74691 0.49804 0.85702 0.90813 0.83161 0.00979 -0.06848 0.05065 1.17433 0.81380 0.74367 0.50495 0.89875 0.82734 0.88110 -0.10468 0.14546 -0.16685 1.17438 0.81381 0.75149 0.48229 0.84150 0.88140 0.86841 0.00066 -0.04381 -0.10274 1.17439 0.81400 0.75126 0.55659 0.86105 0.91298 0.83975 0.22444 0.06184 0.24426 1.17439 0.81395 0.75272 0.55777 0.87058 0.91188 0.82830 0.20326 0.03217 0.24412 1.17442 0.81414 0.75435 0.53590 0.85343 0.92611 0.82365 0.12673 0.10243 0.13497 1.17440 0.81414 0.75275 0.53421 0.85245 0.92984 0.82698 0.08758 0.13222 0.14825 1.17440 0.81392 0.75221 0.56161 0.92078 0.79590 0.89076 0.07258 0.21112 0.18618 1.17438 0.81390 0.74858 0.58317 0.91765 0.80278 0.88865 0.07023 0.20660 0.20414 1.17438 0.81399 0.74988 0.55781 0.84756 0.89105 0.87376 0.23416 0.09319 0.19322 1.17439 0.81394 0.75282 0.56288 0.82559 0.90112 0.88056 0.16064 0.09857 0.23369 1.17433 0.81407 0.74691 0.55867 0.92412 0.81673 0.89071 0.08001 0.21637 0.16359 1.17430 0.81410 0.74350 0.54141 0.92069 0.83505 0.88530 0.04724 0.25818 0.14673 1.17447 0.81400 0.77528 0.32132 0.75991 0.84628 0.92245 -0.03256 0.12026 -0.02973 1.17441 0.81412 0.75354 0.53057 0.83228 0.89358 0.87876 0.11957 0.09305 0.14992 1.17441 0.81412 0.75456 0.52438 0.83954 0.89191 0.87379 0.20865 0.03499 0.11320 1.17442 0.81416 0.75411 0.54133 0.83386 0.90608 0.86202 0.14943 0.15763 0.05773 1.17441 0.81415 0.74710 0.62029 0.85384 0.89794 0.83223 0.05319 0.16901 0.12415 1.17434 0.81416 0.73089 0.64524 0.81930 0.92617 0.88506 0.07396 0.21501 0.15159 1.17429 0.81439 0.73389 0.68367 0.93719 0.79197 0.94590 0.22754 0.08020 0.22432 1.17429 0.81439 0.73386 0.68391 0.93326 0.92054 0.82146 0.22237 0.20304 0.10679 0.51475 0.27092 0.51474 0.26609 0.51621 0.26461 0.51190 0.24936 0.51535 0.26959 0.51138 0.25784 0.51697 0.24848 0.51572 0.22388 0.51629 0.25909 0.51632 0.25712 0.51604 0.22557 0.51567 0.23178 0.51730 0.24929 0.51622 0.23024 0.51214 0.23878 0.51667 0.23915 0.51651 0.26079 0.51630 0.25943 0.51606 0.25705 0.51581 0.26825 0.51562 0.26692 0.51341 0.25587 0.51359 0.25531 0.51248 0.26351 0.51081 0.30189 0.51294 0.26006 0.51087 0.30173 0.51249 0.26347 0.51295 0.26021 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 55 56 57 58 O N C C C C C 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 H -0.265214 -0.074901 -0.382902 -0.614096 -0.636560 0.154061 0.132409 0.318535 0.178245 0.282132 0.332613 -0.440552 -0.389144 -0.246135 -0.252816 -0.379462 -0.410078 -0.428997 -0.404192 -0.385522 -0.366507 0.328317 -0.239799 -0.229544 -0.250747 -0.286309 -0.435710 -0.613363 -0.613908 0.214330 0.219166 0.219177 0.238743 0.215051 0.230774 0.234548 0.260409 0.224615 0.226558 0.258388 0.252542 0.233409 0.253533 0.249080 0.244171 0.222698 0.224273 0.226883 0.215934 0.217465 0.230725 0.231098 0.224004 0.187293 0.226997 0.187399 0.224037 0.226846 0.00000 3.48919730e-03 -2.62080561e-01 -6.82382205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 -0.6661 -1.7344 1.8580 -165.3956 -161.4065 -165.8086 4.3513 8.1182 5.0409 -1.1920 2.7971 -1.6051 4.3513 8.1182 5.0409 114.5897 -77.5310 33.9134 -9.1282 -57.0859 -65.1916 12.4942 -11.2952 26.9514 9.4618 -15379.8422 -5538.0771 -1443.0045 -990.1227 -11.5204 -1221.6453 -589.3503 -255.6186 -671.7700 -3293.2694 -2557.1274 -1176.0918 -92.0100 -38.1635 -311.1182 0 -1174.6174431 8.983E-9 2.675E-5 -0.8862515,2.0795745,-1.193323,3.2350944,6.0356532,3.7478009 C01 [X(C27H29N1O1)] 0.0034892 -0.2620806 -0.6823822 @ -0.000004984 0.000019998 0.000090011 -0.000032753 0.000027859 0.000012328 0.000054367 0.000017319 0.000002536 -0.000032219 -0.000015693 -0.000003975 -0.000012653 -0.000019095 -0.000020995 0.000014493 0.000092149 0.000022985 -0.000036953 -0.000119586 0.000023240 0.000009991 -0.000026250 0.000006438 -0.000021265 0.000077192 0.000012237 0.000020126 0.000010686 -0.000087897 0.000026425 -0.000035140 -0.000034080 0.000003497 0.000007794 0.000003133 -0.000001955 -0.000034785 -0.000026002 0.000010368 -0.000003526 -0.000014983 -0.000009931 0.000009189 0.000008631 -0.000036735 -0.000023907 0.000066238 0.000056555 0.000021214 0.000029707 0.000016681 0.000012668 0.000010392 -0.000008920 0.000004199 0.000006259 0.000034943 0.000041590 0.000009468 -0.000057054 -0.000014267 0.000038600 0.000077687 -0.000011797 -0.000061281 -0.000006839 -0.000003544 0.000007582 0.000006540 -0.000016027 -0.000006108 0.000005817 0.000016742 0.000003476 -0.000053284 -0.000051749 -0.000070472 0.000028403 -0.000004582 0.000024409 0.000013323 -0.000088183 -0.000009825 0.000004361 0.000025381 -0.000061579 -0.000005882 0.000003814 -0.000001597 -0.000005988 0.000001686 -0.000003645 0.000006736 -0.000011106 -0.000000403 -0.000000297 0.000005613 -0.000004404 -0.000007469 -0.000000125 -0.000006802 0.000006762 0.000015537 0.000005909 -0.000002380 0.000005153 -0.000005254 0.000002780 -0.000009470 -0.000000227 -0.000000359 0.000001394 -0.000004355 -0.000003180 0.000000379 -0.000003965 0.000001211 -0.000003870 -0.000005969 -0.000001695 0.000001536 -0.000006698 -0.000012660 0.000001884 0.000003210 -0.000005143 0.000001735 -0.000003019 -0.000008172 0.000000400 -0.000005460 0.000009274 0.000014496 -0.000007212 0.000001279 -0.000001862 0.000001506 -0.000003769 0.000002027 0.000005300 -0.000001376 -0.000000273 0.000002572 0.000024119 0.000018394 0.000025483 -0.000033292 0.000008896 -0.000007270 0.000010887 0.000014293 0.000013760 -0.000013024 -0.000013161 -0.000019808 0.000000065 0.000010196 0.000007072 -0.000009079 0.000012226 0.000003640 -0.000003429 0.000006620 -0.000000040 -0.000002789 -0.000005620 0.000023867 -0.000006494 0.000003263 0.000005506 -0.000004668 0.000000096 0.000007830 354.29499999999973 AuxInfo=1/0/N:28,29,25,23,24,14,15,3,18,19,12,5,13,4,16,17,20,21,27,26,11,8,10,22,9,6,7,2,1/E:(1,2)(4,5)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7s8;s7;s6;s8;s9;s12;s13s14;s10;s10;s11;s11;s16;s17;s1s20s21;s18;s19;s23s24;s1;s2s26;s2;s2;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000128246 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C27H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.29499999999973 0 1 AuxInfo=1/0/N:28,29,25,23,24,14,15,3,18,19,12,5,13,4,16,17,20,21,27,26,11,8,10,22,9,6,7,2,1/E:(1,2)(4,5)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7s8;s7;s6;s8;s9;s12;s13s14;s10;s10;s11;s11;s16;s17;s1s20s21;s18;s19;s23s24;s1;s2s26;s2;s2;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32005.inp" -scrdir="/scratch/" chk=000128246-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 000128246 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 16 14 12 12 12 12 12 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 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 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 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| 0.000336 0.000075 0.086590 0.022705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.815206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2551.3731153464 348 812 348 103 103 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 58 58 58 1.00e+00 60 F C27H29NO 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 0 0 0 0 354.29499999999973 AuxInfo=1/0/N:28,29,25,23,24,14,15,3,18,19,12,5,13,4,16,17,20,21,27,26,11,8,10,22,9,6,7,2,1/E:(1,2)(4,5)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7s8;s7;s6;s8;s9;s12;s13s14;s10;s10;s11;s11;s16;s17;s1s20s21;s18;s19;s23s24;s1;s2s26;s2;s2;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2154621 0.0846456 0.0654131 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= 27028 NPrTT= 137199 LenC2= 21319 LenP2D= 63947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 327 327 327 327 327 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1174.19652747434 -1174.35233051653 -0.155803042192 -1174.59616583230 -0.243835315761 -1174.59664564514 -0.000479812843 -1174.61529307002 -0.018647424880 -1174.61709071309 -0.001797643068 -1174.61721893082 -0.000128217735 -1174.61724099863 -0.000022067810 -1174.61731969838 -0.000078699749 -1174.61734200948 -0.000022311101 -1174.61732925059 0.000012758890 -1174.61734360471 -0.000014354115 -1174.61734419613 -0.000000591428 -1174.61734419805 -0.000000001916 -1174.61734419824 -0.000000000191 -1174.61734419830 -0.000000000060 -1174.61734419832 -0.000000000021 -1174.61734420 17 1.168397741367e+03 -7.831928440949e+03 2.937540240038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386734 IEndB= 386734 NGot= 939524096 MDV= 939275455 LenX= 939275455 LenY= 939153910 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523164 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= 650000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 8.69D+02 1.60D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.21D+02 2.44D+00. 174 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 7.52D-01 6.41D-02. 174 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 3.01D-04 1.07D-03. 105 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 5.70D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 5.11D-12 9.83D-08. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 3.92D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 810 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.161 -2.501 378.481 -3.134 -4.425 216.117 610.683 -16.266 705.715 -2.437 -31.358 426.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12939.400S Mon Jul 3 04:04:10 2017 -18.78804 -13.99058 -9.95980 -9.94868 -9.92242 -9.91347 -9.91330 -9.91190 -9.90885 -9.90791 -9.90709 -9.90637 -9.90555 -9.90251 -9.90239 -9.90159 -9.90142 -9.90140 -9.90083 -9.90039 -9.89939 -9.89915 -9.89862 -9.89822 -9.89732 -9.89695 -9.89379 -9.89270 -9.89097 -0.96367 -0.83686 -0.78992 -0.77235 -0.76967 -0.73850 -0.71284 -0.69483 -0.68457 -0.67353 -0.66914 -0.66617 -0.65536 -0.64041 -0.63990 -0.60401 -0.59398 -0.56855 -0.54962 -0.54422 -0.53842 -0.53091 -0.52053 -0.51779 -0.49950 -0.48321 -0.47750 -0.45586 -0.44224 -0.44015 -0.42609 -0.42129 -0.41663 -0.41146 -0.40685 -0.40095 -0.39742 -0.39476 -0.39158 -0.38966 -0.38049 -0.37338 -0.37022 -0.36745 -0.36281 -0.35895 -0.34882 -0.34711 -0.34433 -0.33520 -0.33073 -0.32514 -0.32385 -0.32243 -0.31820 -0.31351 -0.31010 -0.30676 -0.30612 -0.29837 -0.29098 -0.28864 -0.27954 -0.27686 -0.27569 -0.27103 -0.23877 -0.22999 -0.22296 -0.21699 -0.21430 -0.20106 -0.16897 -0.15768 -0.06737 -0.04022 -0.03267 -0.02974 -0.02460 -0.02071 0.02662 0.04184 0.07628 0.08729 0.08917 0.09553 0.09876 0.10407 0.10475 0.10664 0.10817 0.11014 0.11639 0.12223 0.12687 0.13174 0.13226 0.13426 0.13616 0.13832 0.13978 0.14289 0.14526 0.14961 0.15130 0.15164 0.15944 0.16059 0.16518 0.16825 0.17381 0.17831 0.18212 0.18468 0.18647 0.18734 0.19367 0.20000 0.20260 0.20711 0.20770 0.21045 0.21351 0.21876 0.22233 0.23209 0.23349 0.23555 0.24263 0.24382 0.25290 0.25819 0.26295 0.26445 0.26554 0.27124 0.28077 0.28253 0.28658 0.29036 0.29111 0.29529 0.30046 0.30176 0.30670 0.31275 0.31504 0.31767 0.32782 0.32875 0.33261 0.33753 0.34029 0.35041 0.35505 0.35756 0.36098 0.36251 0.36821 0.37065 0.37224 0.37463 0.37531 0.37621 0.37941 0.38417 0.38468 0.39466 0.39677 0.40325 0.40479 0.40591 0.40980 0.41318 0.42449 0.42674 0.42758 0.43259 0.43359 0.43761 0.44500 0.44759 0.45003 0.45496 0.46034 0.46780 0.47189 0.47653 0.48301 0.48568 0.49667 0.49995 0.50349 0.50462 0.51994 0.53694 0.55030 0.55967 0.56762 0.57219 0.57634 0.58823 0.59434 0.60038 0.60175 0.61398 0.61611 0.63198 0.63523 0.63691 0.64337 0.64490 0.65210 0.65507 0.66705 0.68064 0.68639 0.69436 0.69826 0.71520 0.72422 0.74752 0.76242 0.76821 0.78098 0.78383 0.79440 0.83176 0.84677 0.86894 0.88019 0.88900 0.89988 0.91120 0.91508 0.91774 0.92376 0.93268 0.93568 0.93922 0.95870 0.96224 0.96576 0.97747 0.98180 0.98703 0.99558 1.01443 1.01616 1.02965 1.03509 1.04006 1.04984 1.05904 1.07518 1.08069 1.09179 1.10472 1.10654 1.12019 1.12169 1.13708 1.14081 1.14776 1.15998 1.16404 1.17643 1.18376 1.18967 1.20441 1.21129 1.22136 1.24491 1.24982 1.26815 1.27143 1.28014 1.29989 1.31042 1.33542 1.35331 1.36341 1.39867 1.42026 1.45993 1.49661 1.50700 1.52060 1.53877 1.81821 22.28395 22.41871 22.42696 22.48899 22.52058 22.54547 22.56268 22.58046 22.58207 22.58648 22.58843 22.59293 22.61455 22.63149 22.63414 22.65766 22.67046 22.68242 22.68983 22.70359 22.71512 22.72481 22.74060 22.78548 22.79768 22.79905 22.82426 31.50759 41.57353 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 55 56 57 58 O N C C C C C 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 H -0.265280 -0.074799 -0.383118 -0.614057 -0.636568 0.154275 0.132273 0.318273 0.178777 0.282323 0.332640 -0.440709 -0.389227 -0.246127 -0.252784 -0.379691 -0.410178 -0.428973 -0.404218 -0.385315 -0.366795 0.328564 -0.239807 -0.229479 -0.250755 -0.286204 -0.435721 -0.613352 -0.613990 0.214362 0.219230 0.219174 0.238718 0.215040 0.230747 0.234540 0.260439 0.224610 0.226550 0.258469 0.252564 0.233415 0.253475 0.249041 0.244194 0.222697 0.224233 0.226882 0.215881 0.217403 0.230714 0.231072 0.223993 0.187264 0.226997 0.187396 0.224059 0.226861 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 27 28 29 O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.265280 -0.074799 0.050473 -0.156166 -0.190781 0.154275 0.132273 0.318273 0.178777 0.282323 0.332640 -0.206169 -0.128788 -0.021517 -0.026234 -0.121223 -0.157614 -0.195558 -0.150742 -0.136273 -0.122600 0.328564 -0.017110 -0.005246 -0.023873 0.147080 0.026065 0.024903 0.024325 0.00000 9.98917552e-02 -4.34716630e-01 5.79328204e-01 3.70161301e+02 -2.50121156e+00 3.78481346e+02 -3.13377326e+00 -4.42482148e+00 2.16116750e+02 -18.7477 -7.4006 -1.9470 -0.0006 -0.0005 0.0004 5.8529 11.5206 30.8043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.3383 9.2187 30.7827 38.4466 46.8710 54.0827 58.6446 73.8733 83.0737 98.1262 124.0700 139.5024 149.4925 154.8209 187.7607 191.1943 204.0270 215.5103 226.2868 230.1647 243.9843 259.8853 311.8922 330.9737 340.1751 349.3818 383.6881 393.2581 406.1942 409.0662 416.5086 430.0538 452.6143 470.1210 479.3763 505.3874 511.1759 532.9993 569.8094 591.9968 598.3372 615.6906 624.1256 634.1530 667.1484 688.1286 703.3430 720.9872 741.6886 755.7299 765.5433 776.5679 786.2162 795.7660 799.0178 814.0161 822.6972 825.7469 841.8463 851.1176 876.1166 882.8355 913.9600 920.5310 946.4338 953.0832 971.1956 975.8002 976.9851 981.4563 987.5184 988.1181 992.3569 999.8889 1005.7661 1026.1394 1031.5637 1038.3862 1045.2118 1053.3053 1054.5201 1058.2707 1074.9544 1083.7399 1089.7565 1104.1567 1120.2186 1136.5517 1155.1648 1167.7790 1168.9312 1171.2201 1173.5290 1177.8497 1186.5416 1192.5520 1211.1965 1224.3911 1244.2711 1256.5026 1272.4903 1284.8576 1290.3245 1295.2636 1304.1482 1308.9751 1315.8939 1317.8288 1327.2566 1330.3208 1345.3167 1356.8267 1369.8516 1372.2077 1376.0703 1419.9132 1421.0104 1431.2638 1434.4369 1436.2481 1454.3723 1455.3531 1459.1115 1467.5606 1467.9229 1472.4374 1478.5829 1479.2619 1480.9616 1482.6705 1497.6316 1498.0578 1562.1607 1569.2966 1575.9352 1588.1190 1604.2768 1607.0727 1615.4148 2849.5638 2860.6617 2951.5088 2975.7289 2982.9189 2993.4459 2994.9741 3007.3230 3007.4471 3010.2541 3032.5126 3049.0387 3060.4926 3061.1242 3069.8915 3072.1623 3113.6325 3118.8398 3125.9502 3126.6936 3132.2072 3139.1180 3140.8673 3146.1840 3149.0533 3159.0582 3159.4569 3163.2424 3168.9416 2.7692 4.3351 4.3193 4.5950 4.3101 4.2487 3.9355 3.8915 4.1940 3.5826 3.4573 4.1445 2.4492 3.1214 3.9119 2.9231 3.7922 2.0059 1.5473 1.1308 5.0210 3.4126 4.0731 4.3795 3.3903 3.3842 3.3886 2.8732 2.8553 2.0424 2.9482 2.7648 4.5673 4.4823 3.1877 3.8877 3.7330 3.0564 3.8497 4.2817 4.5986 6.3563 4.4304 5.7292 5.7377 4.3294 1.6319 2.8929 2.6489 1.8057 2.3489 2.2023 2.7159 1.2725 3.0668 2.5690 1.3622 3.9551 1.6594 1.2500 1.9534 1.9091 3.9250 1.4760 1.3688 1.4052 1.4243 1.4558 2.2565 4.8854 1.3299 4.9888 1.4052 2.7718 2.4809 2.2333 4.4297 2.2854 1.3329 2.4873 2.0288 1.8843 1.9424 1.9041 1.2845 1.8429 1.3495 1.4119 1.3129 1.3663 1.4621 1.0698 1.1345 1.3365 1.8405 1.1200 2.2614 2.6914 1.4389 1.4950 2.4466 1.4719 2.8778 1.7342 1.2898 1.6482 1.5149 1.2625 1.4869 1.4694 1.5219 3.9048 5.4862 5.6499 1.4762 3.8182 1.1339 2.3170 2.2567 1.1204 1.0894 1.0537 1.1014 1.1970 1.0932 1.4674 1.4511 2.1830 1.2563 1.0522 1.9247 1.0924 7.1959 6.8484 6.0733 7.7660 6.0780 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