Gaussian 09 GINC-KIMIK2024 CBGUSER 000241065 EM64L-G09RevD.01 21-Jan-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 371.70799999999974 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,16,17,5,6,12,13,21,22,18,19,9,10,7,8,20,14,15,11,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(26,27)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ClOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s2s7s8;s7;s8;s3s9;s4s10;s9;s10;s14;s15;s1s12s13;s16;s17;s18s21;s19s22;s18;s19;s21;s22;s5;s5;s6;s6;s12;s13;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3573.inp" -scrdir="/scratch/" chk=000241065.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 000241065 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 20 11 51 14 52 15 53 7 9 29 30 8 10 31 32 11 12 11 13 14 16 15 17 20 33 20 34 18 19 21 35 22 36 23 25 24 26 23 27 24 28 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.7291 1.3808 0.9978 1.3847 0.9962 1.3836 0.997 1.5024 1.5032 1.1138 1.1156 1.5035 1.5039 1.1176 1.1137 1.4124 1.3985 1.4091 1.4008 1.4115 1.3958 1.4106 1.3964 1.3968 1.0955 1.3939 1.0943 1.4067 1.4077 1.4058 1.0901 1.4055 1.0884 1.4016 1.4936 1.4006 1.4932 1.4003 1.4952 1.4011 1.4947 1.0881 1.0886 1.0998 1.1011 1.1004 1.1 1.1012 1.1007 1.0995 1.0971 1.099 1.1001 1.0989 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 15 7 7 7 9 9 29 8 8 8 10 10 31 5 5 11 6 6 11 5 5 14 6 6 15 2 2 7 7 7 20 8 8 20 3 3 9 4 4 10 9 9 21 10 10 22 14 14 23 15 15 24 1 1 12 16 16 23 17 17 24 18 18 21 19 19 22 18 18 18 39 39 40 19 19 19 42 42 43 21 21 21 45 45 46 22 22 22 48 48 49 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 51 52 53 9 29 30 29 30 30 10 31 32 31 32 32 11 12 12 11 13 13 14 16 16 15 17 17 7 8 8 20 33 33 20 34 34 9 18 18 10 19 19 21 35 35 22 36 36 23 25 25 24 26 26 12 13 13 23 27 27 24 28 28 21 37 37 22 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.7542 110.6185 110.6796 111.1342 110.3603 109.4762 110.3042 109.8303 105.5855 111.2074 109.3203 110.9178 109.6442 110.3422 105.2301 121.0351 120.7576 118.2072 121.156 120.2897 118.5543 120.527 121.2785 118.1944 120.137 121.5932 118.2686 115.6103 122.1307 122.257 119.386 119.4797 121.1327 119.0682 119.6284 121.3017 115.5224 122.4418 122.0357 115.4843 122.509 122.0067 120.8633 119.2242 119.9111 120.8053 119.6953 119.4951 118.2695 121.0735 120.6567 118.2491 121.0141 120.7363 118.71 118.7658 122.5242 119.8806 119.5233 120.5958 119.8743 119.547 120.5779 120.7538 119.2578 119.9882 120.7933 119.2811 119.925 111.2441 112.5947 111.0573 107.216 107.3169 107.1435 111.2876 112.6545 111.0727 107.1964 107.2562 107.0953 110.9395 112.7607 111.3381 107.1214 107.3182 107.0835 110.9589 111.4757 112.7858 107.2993 107.0004 107.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 52 52 53 53 9 9 29 29 30 30 7 7 29 29 30 30 10 10 31 31 32 32 8 8 31 31 32 32 5 5 12 12 5 5 11 11 6 6 13 13 6 6 11 11 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 7 7 33 33 8 8 34 34 3 3 9 9 4 4 10 10 9 9 35 35 10 10 36 36 14 14 25 25 14 14 14 23 23 23 15 15 26 26 15 15 15 24 24 24 16 16 27 27 16 16 16 23 23 23 17 17 28 28 17 17 17 24 24 24 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 11 11 14 14 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 23 23 23 23 27 27 27 27 27 27 24 24 24 24 28 28 28 28 28 28 7 8 9 18 10 19 11 12 11 12 11 12 14 16 14 16 14 16 11 13 11 13 11 13 15 17 15 17 15 17 2 8 2 8 20 33 20 33 2 7 2 7 20 34 20 34 3 18 3 18 21 35 21 35 4 19 4 19 22 36 22 36 1 13 1 13 1 12 1 12 23 25 23 25 24 26 24 26 23 27 23 27 24 28 24 28 21 37 21 37 39 40 41 39 40 41 22 38 22 38 42 43 44 42 43 44 18 37 18 37 45 46 47 45 46 47 19 38 19 38 48 49 50 48 49 50 178.4817 -1.0051 178.0091 -2.0188 -178.8738 1.0668 110.2596 -69.871 -12.4426 167.4268 -128.2417 51.6277 91.6518 -88.2536 -145.6135 34.481 -29.6396 150.455 -109.0073 70.9184 129.7839 -50.2904 14.1883 -165.8861 -93.4206 86.1724 27.5983 -152.8086 143.0547 -37.3522 -0.239 179.2471 179.8883 -0.6255 -179.6357 0.8082 0.2373 -179.3188 0.0419 -179.4109 -179.885 0.6622 179.765 -0.6955 -0.3074 179.2321 -0.5537 179.474 179.3546 -0.6177 -179.602 0.8314 0.4904 -179.0762 0.1595 -179.7814 -179.4469 0.6121 179.8966 -0.8649 -0.503 178.7355 -179.9645 0.0978 -0.4159 179.6464 179.9999 -0.0625 0.4684 -179.594 -179.6357 0.1743 0.3346 -179.8554 179.7652 0.0118 -0.2981 179.9485 -0.095 -179.8826 179.4686 -0.319 0.094 179.7735 -179.1459 0.5336 0.0815 179.9012 -179.7293 0.0904 122.2656 1.8853 -118.2696 -57.9289 -178.3092 61.5358 -0.1311 -179.8581 179.623 -0.104 -122.1182 -1.6905 118.4545 58.1346 178.5622 -61.2927 -0.2 179.9816 179.5853 -0.2331 64.3389 -175.5037 -55.1114 -115.4472 4.7103 125.1025 0.2328 179.958 -179.4434 0.2818 -64.1196 55.4107 175.8473 115.5576 -124.912 -4.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 20232 LenP2D= 60649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.93D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00325 0.00422 0.00719 0.00750 0.00832 0.00836 0.00854 0.00993 0.01422 0.01486 0.01498 0.01520 0.01535 0.01543 0.01569 0.01592 0.01778 0.01893 0.01912 0.01984 0.01994 0.02000 0.02051 0.02060 0.02062 0.02068 0.02076 0.02084 0.02092 0.02106 0.02114 0.02135 0.02139 0.02149 0.02173 0.02347 0.02773 0.05571 0.06242 0.06509 0.06570 0.07005 0.07017 0.07151 0.07165 0.07210 0.07215 0.07250 0.07306 0.09878 0.10163 0.13210 0.13527 0.14961 0.15466 0.15891 0.15961 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16014 0.16020 0.16023 0.16051 0.16058 0.16182 0.16271 0.16495 0.18952 0.20673 0.22183 0.23352 0.23469 0.23491 0.23499 0.23729 0.24343 0.24631 0.24854 0.24961 0.24998 0.25000 0.25006 0.25036 0.25045 0.25184 0.25544 0.25958 0.26366 0.27793 0.29121 0.30711 0.31850 0.31948 0.32072 0.32121 0.32211 0.32346 0.32370 0.32906 0.32998 0.33090 0.33254 0.33542 0.33609 0.33672 0.33676 0.33691 0.33725 0.33735 0.33797 0.33831 0.33904 0.33987 0.34110 0.34200 0.34349 0.34536 0.34912 0.34991 0.35045 0.35702 0.40982 0.41439 0.41622 0.41894 0.42220 0.42628 0.44539 0.44580 0.44887 0.45002 0.45323 0.45371 0.45622 0.45893 0.46048 0.46265 0.46644 0.47398 0.48183 0.48325 0.48394 0.48773 0.49176 0.53139 RFO step: Lambda=-5.83579049D-08. 1 2 0.00115640 0.00000096 0.00000089 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.46480 2.67591 1.86915 2.67882 1.86856 2.67546 1.86838 2.88616 2.88794 2.08431 2.08481 2.89374 2.88980 2.08366 2.09846 2.68436 2.67353 2.68753 2.67772 2.67998 2.66944 2.68019 2.66918 2.65607 2.06628 2.65196 2.06663 2.68273 2.68253 2.67846 2.07243 2.67782 2.07508 2.67596 2.87150 2.67466 2.87074 2.67460 2.87244 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2.10287 2.12086 2.07601 2.07377 2.13341 2.06079 2.10759 2.11480 2.05885 2.10818 2.11611 2.12894 2.07009 2.08415 2.12974 2.07078 2.08267 1.93033 1.96100 1.95869 1.86279 1.86450 1.88126 1.93118 1.95970 1.95824 1.86321 1.86414 1.88219 1.94333 1.94615 1.94590 1.87756 1.86741 1.87974 1.94213 1.94753 1.94535 1.86893 1.87723 1.87895 3.02071 -0.12450 3.11385 -0.02539 -3.12773 0.01319 1.61747 -1.50616 -0.49094 2.66861 -2.55394 0.60561 1.57609 -1.54603 -2.59857 0.56249 -0.53235 2.62871 -1.63171 1.47586 2.54577 -0.62985 0.51584 -2.65978 -1.63353 1.47841 0.46761 -2.70364 2.47709 -0.69415 0.01308 -3.12489 3.13709 -0.00088 3.12704 -0.00250 0.00297 -3.12657 -0.03264 3.10512 -3.14049 -0.00273 -3.10464 0.02093 0.00421 3.12978 0.01649 -3.12746 3.13921 -0.00474 3.12076 -0.00671 -0.00184 -3.12931 -0.02409 3.11817 -3.13722 0.00504 -3.11086 0.01804 0.00165 3.13055 3.13867 -0.00148 -0.01526 3.12776 3.14083 -0.00220 0.01560 -3.12742 -3.13755 0.00019 0.00652 -3.13893 3.13514 -0.00294 -0.00715 3.13795 0.00627 -3.13066 3.13346 -0.00347 -0.00585 3.12641 -3.13480 -0.00254 -0.00183 3.13885 -3.13953 0.00115 3.13458 1.05501 -1.06838 -0.01100 -2.09058 2.06922 0.00270 -3.13630 3.14075 0.00175 -3.13179 -1.05197 1.07135 0.01343 2.09326 -2.06661 -0.00437 3.13814 3.13254 -0.00813 1.09613 -3.08982 -0.98804 -2.04065 0.05658 2.15836 0.00360 -3.14060 -3.12862 0.01037 -1.09381 0.99258 3.09391 2.03814 -2.15865 -0.05732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005685 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.666893e-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 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 20 11 51 14 52 15 53 7 9 29 30 8 10 31 32 11 12 11 13 14 16 15 17 20 33 20 34 18 19 21 35 22 36 23 25 24 26 23 27 24 28 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.8335 1.416 0.9891 1.4176 0.9888 1.4158 0.9887 1.5273 1.5282 1.103 1.1032 1.5313 1.5292 1.1026 1.1105 1.4205 1.4148 1.4222 1.417 1.4182 1.4126 1.4183 1.4125 1.4055 1.0934 1.4034 1.0936 1.4196 1.4195 1.4174 1.0967 1.417 1.0981 1.4161 1.5195 1.4154 1.5191 1.4153 1.52 1.4152 1.5195 1.0976 1.0973 1.1025 1.1097 1.1094 1.1023 1.1095 1.1092 1.1074 1.104 1.1064 1.107 1.1063 1.1036 -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|-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 11 14 15 7 7 7 9 9 29 8 8 8 10 10 31 5 5 11 6 6 11 5 5 14 6 6 15 2 2 7 7 7 20 8 8 20 3 3 9 4 4 10 9 9 21 10 10 22 14 14 23 15 15 24 1 1 12 16 16 23 17 17 24 18 18 21 19 19 22 18 18 18 39 39 40 19 19 19 42 42 43 21 21 21 45 45 46 22 22 22 48 48 49 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 51 52 53 9 29 30 29 30 30 10 31 32 31 32 32 11 12 12 11 13 13 14 16 16 15 17 17 7 8 8 20 33 33 20 34 34 9 18 18 10 19 19 21 35 35 22 36 36 23 25 25 24 26 26 12 13 13 23 27 27 24 28 28 21 37 37 22 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.147 110.5116 110.7005 112.2617 108.9729 108.8529 108.958 109.1886 108.5371 112.5939 108.482 111.6332 108.9426 109.0445 105.8932 120.9352 120.6028 118.4543 122.208 119.316 118.4484 120.6526 121.2557 118.0826 119.9877 122.014 117.9773 116.0653 121.9234 122.0109 119.4657 119.085 121.4456 119.3794 119.2442 121.3699 116.6581 121.4821 121.8597 116.5405 121.5917 121.8678 122.0221 117.9662 120.0066 122.1676 119.1202 118.7083 117.9793 120.5756 121.4447 117.9977 120.4893 121.5126 118.9432 118.816 122.2407 118.0736 120.7577 121.1682 117.9622 120.7917 121.244 121.981 118.6061 119.4128 122.0257 118.6461 119.328 110.5932 112.3554 112.2336 106.7423 106.819 107.7843 110.6434 112.279 112.2065 106.7611 106.8048 107.8378 111.3459 111.5056 111.4905 107.5778 106.9941 107.7009 111.2774 111.5841 111.4597 107.0817 107.5586 107.6554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 52 52 53 53 9 9 29 29 30 30 7 7 29 29 30 30 10 10 31 31 32 32 8 8 31 31 32 32 5 5 12 12 5 5 11 11 6 6 13 13 6 6 11 11 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 7 7 33 33 8 8 34 34 3 3 9 9 4 4 10 10 9 9 35 35 10 10 36 36 14 14 25 25 14 14 14 23 23 23 15 15 26 26 15 15 15 24 24 24 16 16 27 27 16 16 16 23 23 23 17 17 28 28 17 17 17 24 24 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 14 14 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 23 23 23 23 27 27 27 27 27 27 24 24 24 24 28 28 28 28 28 7 8 9 18 10 19 11 12 11 12 11 12 14 16 14 16 14 16 11 13 11 13 11 13 15 17 15 17 15 17 2 8 2 8 20 33 20 33 2 7 2 7 20 34 20 34 3 18 3 18 21 35 21 35 4 19 4 19 22 36 22 36 1 13 1 13 1 12 1 12 23 25 23 25 24 26 24 26 23 27 23 27 24 28 24 28 21 37 21 37 39 40 41 39 40 41 22 38 22 38 42 43 44 42 43 44 18 37 18 37 45 46 47 45 46 47 19 38 19 38 48 49 50 48 49 173.0454 -7.1643 178.6137 -1.2269 -179.2686 0.6852 92.633 -86.3413 -28.1603 152.8655 -146.3656 34.6602 90.3037 -88.5816 -148.8945 32.2202 -30.5044 150.6103 -93.5047 84.5523 145.8436 -36.0995 29.5368 -152.4062 -93.5775 84.7226 26.8096 -154.8903 141.9452 -39.7547 0.7439 -179.0461 179.7397 -0.0503 179.1687 -0.1479 0.1694 -179.1471 -1.8623 177.9155 -179.9355 -0.1577 -177.8857 1.2002 0.2445 179.3304 0.9676 -179.1925 179.8875 -0.2726 178.8009 -0.3807 -0.1122 -179.2938 -1.3914 178.655 -179.7593 0.287 -178.2318 1.0397 0.101 179.3726 179.8381 -0.0821 -0.862 179.2178 179.9496 -0.1301 0.8837 -179.196 -179.7854 -0.0059 0.3824 -179.8381 179.6357 -0.1633 -0.413 179.788 0.3657 -179.3736 179.531 -0.2083 -0.3412 179.1307 -179.6156 -0.1438 -0.1143 179.8395 -179.8918 0.062 179.68 60.5191 -61.1421 -0.5482 -119.7091 118.6297 0.1587 -179.6934 179.9555 0.1034 -179.5202 -60.3516 61.3037 0.688 119.8566 -118.4881 -0.2485 179.7981 179.4896 -0.4638 62.7631 -177.0718 -56.6507 -116.968 3.1971 123.6182 0.2067 -179.9422 -179.2626 0.5884 -62.6365 56.905 177.3007 116.8179 -123.6407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.70799999999974 AuxInfo=1/0/N:27,28,25,26,23,24,16,17,5,6,12,13,21,22,18,19,9,10,7,8,20,14,15,11,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(26,27)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ClOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s2s7s8;s7;s8;s3s9;s4s10;s9;s10;s14;s15;s1s12s13;s16;s17;s18s21;s19s22;s18;s19;s21;s22;s5;s5;s6;s6;s12;s13;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2274053 0.0950278 0.0798410 -9.95013 -9.94728 -9.93298 -9.91391 -9.91064 -9.91030 -9.90914 -9.90590 -9.90455 -9.90315 -9.90117 -9.89980 -9.89729 -9.89641 -9.89620 -9.89326 -9.89043 -9.88705 -9.88671 -9.88515 -9.88284 -9.88176 -9.87721 -9.16507 -6.99021 -6.97696 -6.97657 -0.98210 -0.97302 -0.97144 -0.80789 -0.78974 -0.77773 -0.75975 -0.73723 -0.71823 -0.71117 -0.70225 -0.68252 -0.65534 -0.63997 -0.63158 -0.62284 -0.61809 -0.61013 -0.60511 -0.55891 -0.54104 -0.53560 -0.52544 -0.51781 -0.49814 -0.49612 -0.48667 -0.48323 -0.44887 -0.44290 -0.43183 -0.41411 -0.40863 -0.39788 -0.39421 -0.39194 -0.38899 -0.38430 -0.37996 -0.37600 -0.37294 -0.37025 -0.36975 -0.36516 -0.36274 -0.36089 -0.35691 -0.34925 -0.34375 -0.34214 -0.33858 -0.33389 -0.32939 -0.32533 -0.31953 -0.31747 -0.31288 -0.30463 -0.30327 -0.29692 -0.29430 -0.28573 -0.28440 -0.27851 -0.26795 -0.25088 -0.24882 -0.21938 -0.21001 -0.20063 -0.18720 -0.17699 -0.17408 -0.03862 -0.03095 -0.02426 -0.01528 -0.00547 -0.00415 0.01627 0.02493 0.02694 0.04722 0.08777 0.09311 0.09964 0.10251 0.10410 0.10805 0.10978 0.11392 0.11690 0.12640 0.13005 0.13797 0.14204 0.14352 0.15015 0.15194 0.15590 0.15822 0.16108 0.16348 0.16618 0.16925 0.17157 0.17803 0.17957 0.18117 0.18412 0.18694 0.19152 0.19739 0.20072 0.20255 0.20760 0.21510 0.21839 0.22283 0.23129 0.23446 0.23691 0.24265 0.24463 0.24980 0.25228 0.25348 0.26082 0.26707 0.26801 0.27840 0.28930 0.29175 0.29305 0.29788 0.30487 0.30953 0.31778 0.32411 0.32732 0.33438 0.33675 0.34181 0.34876 0.35108 0.35664 0.35803 0.36243 0.36923 0.37551 0.37773 0.38388 0.38864 0.39041 0.39907 0.40027 0.40643 0.40764 0.41157 0.41802 0.42240 0.42409 0.42987 0.43646 0.44041 0.44319 0.44499 0.44832 0.45292 0.45896 0.46236 0.46803 0.47791 0.47948 0.48177 0.48855 0.48984 0.49763 0.51388 0.52525 0.52962 0.53552 0.53872 0.54499 0.55975 0.56151 0.57248 0.57614 0.58048 0.60414 0.61870 0.62646 0.62700 0.63173 0.64376 0.65322 0.66164 0.66493 0.66733 0.67220 0.67591 0.68771 0.71179 0.72433 0.74241 0.74715 0.75203 0.75932 0.76642 0.77529 0.78380 0.80148 0.80598 0.81367 0.81750 0.83976 0.85108 0.87237 0.87580 0.88793 0.89403 0.90273 0.90828 0.91413 0.92977 0.93729 0.93992 0.94467 0.96785 0.97505 0.99527 1.00597 1.01774 1.02445 1.03818 1.04597 1.05144 1.05968 1.07077 1.07455 1.08302 1.08385 1.08865 1.08995 1.10334 1.11088 1.11316 1.12117 1.13564 1.14669 1.14930 1.16324 1.17438 1.18269 1.19391 1.21065 1.22683 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-0.22702 -0.03082 -0.13726 -0.15921 -0.17386 -0.26659 -0.06689 0.04362 -0.09340 -0.09742 0.10112 0.85984 -0.69004 0.59187 0.50201 -0.09116 0.09610 -0.49604 0.54192 0.08896 -0.34342 -0.49954 -0.00834 -0.01007 -0.00099 -0.07510 -0.11617 0.33604 0.06887 -0.06075 -0.48703 0.18004 -0.12121 0.57026 0.07092 -0.06794 -0.00506 0.00785 0.00892 0.01328 0.00439 0.00659 -0.00482 -0.02030 0.01361 0.02937 0.03614 0.01014 -0.01094 -0.00195 0.01682 0.00572 0.00281 -0.02811 -0.03202 0.03792 -0.03067 -0.00054 -0.02364 -0.01450 -0.01070 0.01923 -0.03101 -0.02720 0.00326 -0.00300 0.00066 0.00256 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 -2.0344 -2.7296 -1.2074 3.6122 -133.9397 -171.4016 -165.5628 0.5138 -3.4923 0.3677 23.0283 -14.4335 -8.5948 0.5138 -3.4923 0.3677 -18.6291 -70.8468 75.5202 -3.6864 24.3110 -123.0121 -14.7462 -13.8351 24.1290 -1.0776 -11275.2321 -4275.6539 -1859.2814 23.0398 40.5677 25.9399 303.9520 -30.4064 278.5890 -2619.2317 -2215.8429 -1030.3207 68.2403 5.4220 5.2115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.70799999999974 AuxInfo=1/0/N:27,28,25,26,23,24,16,17,5,6,12,13,21,22,18,19,9,10,7,8,20,14,15,11,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(26,27)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ClOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s2s7s8;s7;s8;s3s9;s4s10;s9;s10;s14;s15;s1s12s13;s16;s17;s18s21;s19s22;s18;s19;s21;s22;s5;s5;s6;s6;s12;s13;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1916246 0.1087700 0.0841058 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 20519 LenP2D= 61441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.86D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1613.13259330408 -1613.30556259860 -0.172969294524 -1613.64732568750 -0.341763088898 -1613.65179136247 -0.004465674976 -1613.67967049854 -0.027879136071 -1613.68148210174 -0.001811603198 -1613.68154062844 -0.000058526698 -1613.68156799619 -0.000027367752 -1613.68163857008 -0.000070573891 -1613.68165398850 -0.000015418418 -1613.68164752025 0.000006468250 -1613.68165550031 -0.000007980059 -1613.68165569632 -0.000000196007 -1613.68165569886 -0.000000002544 -1613.68165569916 -0.000000000299 -1613.68165569922 -0.000000000056 -1613.68165569918 0.000000000038 -1613.68165570 17 1.607932639544e+03 -9.139842484475e+03 3.239195848478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. -8.00403816e-01 -1.07392036e+00 -4.75037586e-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 17 8 8 8 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 0.000135744 0.025493686 -0.040925656 -0.006205249 -0.015942144 0.023798977 0.009254233 0.023893491 -0.007678517 -0.009677319 0.023687796 -0.007782868 0.008824445 0.008747232 0.019228193 -0.009297214 0.012170806 0.010141882 -0.005549540 0.002956406 0.003312919 0.004044089 0.003189755 0.002821905 0.003997334 -0.000532151 0.002527626 -0.003922187 -0.002031733 0.004055693 0.004146716 0.006380192 -0.009301190 0.005806727 0.001936026 -0.004255979 -0.005469916 0.001635582 -0.003425027 -0.003802108 -0.010348036 0.003659838 0.003176851 -0.010024531 0.003273834 0.000086352 -0.000631879 -0.000149070 -0.001538625 0.000725192 -0.001762427 -0.001082491 0.002511971 0.001064851 0.001554890 0.003082550 0.001404854 -0.000119992 -0.014042950 0.021444942 -0.000186715 -0.007652612 -0.000422379 0.000097345 -0.007811170 -0.000449730 -0.001471334 0.000059899 0.001757906 0.001837305 -0.000381883 0.001949990 0.006399676 -0.000214303 -0.007202283 -0.006658893 -0.000192224 -0.007511721 -0.002239363 -0.010404847 0.001454557 0.002777010 -0.011012842 0.000983594 -0.000988568 -0.000063420 -0.007899212 -0.003471484 -0.004717952 -0.003405141 0.004587893 -0.006627985 -0.000990101 -0.004199498 -0.000718448 -0.002356003 -0.001399872 0.000318258 0.001339403 0.000777846 0.000617624 0.000812408 -0.002585396 -0.000839779 0.003571399 0.003709227 -0.001960114 0.004480477 0.002766331 -0.004426177 -0.002933526 -0.002473545 -0.004120845 -0.002634732 0.003890003 -0.000065978 0.000232705 0.004320320 0.002465285 -0.004108666 -0.000343604 0.000503714 -0.003814646 -0.003663836 -0.000031881 0.000342826 -0.004353432 0.002329136 -0.003993421 0.000335800 0.000561676 -0.003444856 -0.004807937 -0.002223386 -0.000232882 0.003146224 -0.001768524 -0.003111670 -0.000414182 -0.001856830 0.004722050 0.004425642 -0.001944949 -0.000171822 0.000423348 -0.001821862 0.004736652 -0.003028446 -0.001462937 -0.002882190 0.007914703 0.000953921 -0.001789425 -0.005090796 0.000808560 0.005500035 0.005605489 0.000845615 0.006015625 0.040925656 0.007173391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1613.70432983393 -1613.70434334859 -0.000013514656 -1613.70434300767 0.000000340915 -1613.70434345617 -0.000000448495 -1613.70434346127 -0.000000005098 -1613.70434346592 -0.000000004651 -1613.70434346607 -0.000000000156 -1613.70434346611 -0.000000000040 -1613.70434347 8 1.606560524034e+03 -9.118689466520e+03 3.229365326042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 0.74382 1.22403 0.97450 1.01040 1.08483 0.93004 1.80315 1.79268 1.79186 0.22741 0.22853 0.22856 0.92698 0.79031 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0.90125 0.93508 0.89697 0.18794 0.30767 0.18623 1.17420 0.81430 0.72299 0.73342 0.92135 0.87916 0.92761 0.23396 0.17335 0.24568 1.17419 0.81431 0.72267 0.73553 0.92415 0.87712 0.92945 0.23515 0.16831 0.24441 0.50987 0.25334 0.50988 0.25091 0.50830 0.21765 0.51506 0.29261 0.50906 0.20121 0.50949 0.20487 0.51413 0.22784 0.51739 0.26418 0.51741 0.24934 0.51692 0.24640 0.51018 0.24121 0.50757 0.26284 0.50716 0.25829 0.50991 0.23938 0.50731 0.26144 0.50680 0.25620 0.50844 0.26831 0.51201 0.26693 0.50892 0.26374 0.50768 0.26091 0.50877 0.26465 0.51173 0.26457 0.48474 0.16817 0.48404 0.14754 0.48292 0.14488 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 Cl O O O 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 -0.093653 -0.432733 -0.448151 -0.448094 -0.701278 -0.771320 0.384181 0.412987 0.379025 0.447922 -0.118665 -0.353414 -0.356568 -0.051569 -0.056465 -0.519125 -0.520662 0.365613 0.369784 -0.125353 0.490480 0.484538 -0.636465 -0.638219 -0.875558 -0.872795 -0.826028 -0.825294 0.236787 0.239211 0.274050 0.192330 0.289735 0.285644 0.258033 0.218434 0.233255 0.236681 0.248611 0.229583 0.234550 0.250714 0.231247 0.236992 0.223241 0.221053 0.227335 0.231415 0.226580 0.223694 0.347087 0.368413 0.372202 0.00000 -7.89956166e-01 -1.38431880e+00 -5.39951738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0079 -3.5186 -1.3724 4.2773 -142.3106 -176.4054 -161.9134 0.2675 -3.3166 1.4067 17.8992 -16.1956 -1.7036 0.2675 -3.3166 1.4067 -23.6528 -151.0658 44.8034 -1.6294 12.1694 -122.7915 -11.5835 -28.6382 17.9991 -1.1873 -9862.2025 -5467.7108 -1859.1714 26.2469 5.4078 51.1477 242.2028 -68.0541 161.2723 -2553.5443 -1851.4459 -1202.9089 48.8554 -2.3923 18.8258 0 -1613.7043435 6.616E-9 1.881E-5 13.3076354,-12.0410255,-1.2666099,0.1989128,-2.4658415,1.0458119 C01 [X(C24H25Cl1O3)] 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0.000024081 0.000003135 0.000001172 0.000005557 -0.000006359 -0.000001467 -0.000000748 -0.000002445 0.000002313 0.000011600 0.000003174 -0.000000065 0.000009238 -0.000009778 0.000000781 0.000003810 -0.000001858 0.000008315 0.000005571 -0.000000927 -0.000004415 -0.000002547 0.000007981 0.000000174 -0.000004140 0.000002642 -0.000003630 -0.000005056 -0.000001701 -0.000007485 -0.000010157 -0.000007633 0.000000389 -0.000001265 0.000005926 0.000000232 0.000001359 0.000006747 0.000002556 -0.000008798 -0.000004873 -0.000004728 -0.000003757 0.000002185 -0.000008311 0.000005633 -0.000001557 0.000003406 -0.000010951 0.000013282 -0.000000556 -0.000007992 -0.000001231 -0.000002786 -0.000003684 -0.000000870 -0.000002604 -0.000006908 -0.000000749 -0.000004943 0.000001463 -0.000004568 -0.000003026 -0.000004290 -0.000000123 -0.000000756 -0.000005258 0.000003125 -0.000001673 -0.000003853 0.000000799 -0.000002159 0.000002636 0.000001348 0.000005241 0.000010935 0.000019702 -0.000000416 0.000024764 -0.000005093 0.000001637 0.000008592 371.70799999999974 AuxInfo=1/0/N:27,28,25,26,23,24,16,17,5,6,12,13,21,22,18,19,9,10,7,8,20,14,15,11,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(26,27)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ClOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s2s7s8;s7;s8;s3s9;s4s10;s9;s10;s14;s15;s1s12s13;s16;s17;s18s21;s19s22;s18;s19;s21;s22;s5;s5;s6;s6;s12;s13;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241065 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H25ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.70799999999974 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,16,17,5,6,12,13,21,22,18,19,9,10,7,8,20,14,15,11,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(26,27)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ClOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s2s7s8;s7;s8;s3s9;s4s10;s9;s10;s14;s15;s1s12s13;s16;s17;s18s21;s19s22;s18;s19;s21;s22;s5;s5;s6;s6;s12;s13;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4826.inp" -scrdir="/scratch/" chk=000241065-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 000241065 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000061 0.094117 0.023670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2669.0592798707 338 784 338 105 105 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 53 53 53 1.00e+00 60 F C24H25ClO3 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 0 371.70799999999974 AuxInfo=1/0/N:27,28,25,26,23,24,16,17,5,6,12,13,21,22,18,19,9,10,7,8,20,14,15,11,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(26,27)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ClOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s2s7s8;s7;s8;s3s9;s4s10;s9;s10;s14;s15;s1s12s13;s16;s17;s18s21;s19s22;s18;s19;s21;s22;s5;s5;s6;s6;s12;s13;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1916246 0.1087700 0.0841058 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= 24753 NPrTT= 124913 LenC2= 20519 LenP2D= 61441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.86D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1613.19453532241 -1613.34619278992 -0.151657467512 -1613.66676236966 -0.320569579744 -1613.67561129076 -0.008848921103 -1613.70205206913 -0.026440778370 -1613.70429832205 -0.002246252915 -1613.70438165794 -0.000083335888 -1613.70440577213 -0.000024114195 -1613.70428452622 0.000121245916 -1613.70429651930 -0.000011993086 -1613.70429035800 0.000006161301 -1613.70429836494 -0.000008006940 -1613.70429854411 -0.000000179166 -1613.70429854763 -0.000000003517 -1613.70429854793 -0.000000000309 -1613.70429854801 -0.000000000071 -1613.70429854798 0.000000000026 -1613.70429855 17 1.606560936087e+03 -9.118689800817e+03 3.229365286312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 6.09D+02 7.34D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.88D+02 1.85D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 6.38D-01 1.41D-01. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 5.03D-04 1.63D-03. 107 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 7.88D-08 1.41D-05. 11 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 9.70D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 4.14D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 757 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.883 -3.337 315.078 -0.378 -18.923 228.619 463.985 -11.026 607.590 1.346 -61.398 451.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11343.900S 2018-01-21T19:43:29.000+01:00 -100.68427 -18.79593 -18.79044 -18.78539 -9.96361 -9.95971 -9.95151 -9.94666 -9.91990 -9.91742 -9.91740 -9.91479 -9.91171 -9.91110 -9.91024 -9.90898 -9.90358 -9.90300 -9.90273 -9.90244 -9.90181 -9.89992 -9.89916 -9.89292 -9.89224 -9.89042 -9.88636 -9.88453 -9.16330 -6.98894 -6.97535 -6.97515 -0.97176 -0.96673 -0.96057 -0.79465 -0.78422 -0.77211 -0.75005 -0.73167 -0.71253 -0.70646 -0.69855 -0.68124 -0.65792 -0.63875 -0.62930 -0.62179 -0.61777 -0.60903 -0.60545 -0.55562 -0.53873 -0.53502 -0.52579 -0.51903 -0.50070 -0.49198 -0.48400 -0.47702 -0.44641 -0.43797 -0.42573 -0.41070 -0.40808 -0.39657 -0.39418 -0.38977 -0.38684 -0.38417 -0.37706 -0.37305 -0.37095 -0.36863 -0.36576 -0.36225 -0.36120 -0.35732 -0.35322 -0.34949 -0.34042 -0.33969 -0.33853 -0.33315 -0.33038 -0.32520 -0.32120 -0.31448 -0.31116 -0.30743 -0.30545 -0.29705 -0.29601 -0.28961 -0.28442 -0.27977 -0.26861 -0.25180 -0.25056 -0.22044 -0.21266 -0.20450 -0.19139 -0.18480 -0.17939 -0.04170 -0.03633 -0.02646 -0.02236 -0.01664 -0.01246 0.00229 0.01869 0.02706 0.03236 0.07951 0.08559 0.09135 0.09480 0.09823 0.10208 0.10476 0.10906 0.11308 0.12037 0.12690 0.13159 0.13577 0.14090 0.14600 0.14641 0.15258 0.15417 0.15701 0.16049 0.16201 0.16379 0.16568 0.16830 0.17083 0.17648 0.17852 0.18011 0.18515 0.18734 0.19176 0.19567 0.19744 0.20453 0.20762 0.21768 0.21989 0.23424 0.23856 0.24122 0.24383 0.25014 0.25235 0.25700 0.25956 0.26477 0.27097 0.27214 0.27776 0.28264 0.28890 0.29150 0.30938 0.31411 0.31544 0.31732 0.32226 0.32360 0.32643 0.33072 0.33336 0.34032 0.34523 0.34747 0.35383 0.36338 0.36868 0.37118 0.37344 0.37902 0.38013 0.38615 0.39370 0.39503 0.39983 0.40322 0.40919 0.41230 0.41447 0.41796 0.41928 0.42555 0.42995 0.43518 0.44057 0.44582 0.44871 0.45184 0.45503 0.45901 0.46270 0.46470 0.47478 0.47946 0.48351 0.51092 0.51625 0.52814 0.53243 0.53708 0.54290 0.54944 0.55725 0.56003 0.56781 0.58754 0.59870 0.60408 0.61543 0.61954 0.62328 0.63044 0.63955 0.64833 0.65020 0.65336 0.65591 0.66928 0.68624 0.71070 0.71862 0.73146 0.74251 0.74682 0.74894 0.75162 0.75901 0.76618 0.77112 0.78446 0.80042 0.81718 0.82949 0.84043 0.85556 0.86006 0.86481 0.89147 0.89861 0.90959 0.91309 0.92303 0.94286 0.95266 0.95493 0.96119 0.97677 0.98804 0.98858 1.00108 1.02103 1.02773 1.03759 1.04053 1.04950 1.05345 1.06324 1.06652 1.07971 1.08279 1.08849 1.09045 1.09846 1.11648 1.12112 1.13066 1.14032 1.14352 1.14942 1.17109 1.18178 1.18868 1.20904 1.21908 1.23840 1.24939 1.27138 1.28852 1.30160 1.31333 1.31691 1.32690 1.34347 1.40202 1.43087 1.44791 1.45759 1.48026 1.74898 1.75758 1.77833 5.89466 5.92773 5.93124 8.84200 22.26851 22.34916 22.38804 22.54095 22.55144 22.55907 22.59397 22.60719 22.62070 22.62317 22.63338 22.63943 22.65486 22.66858 22.67587 22.68812 22.69348 22.70374 22.71555 22.72630 22.73401 22.79567 22.82021 22.83369 41.52982 41.53888 41.54569 217.74573 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 Cl O O O 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 -0.093655 -0.432790 -0.448154 -0.448115 -0.701388 -0.771552 0.384476 0.413133 0.379143 0.448233 -0.118869 -0.353377 -0.356425 -0.051678 -0.056506 -0.519245 -0.520936 0.365702 0.369724 -0.125358 0.490445 0.484656 -0.636455 -0.638159 -0.875592 -0.872809 -0.826034 -0.825334 0.236851 0.239213 0.274067 0.192377 0.289641 0.285491 0.258099 0.218461 0.233254 0.236668 0.248629 0.229594 0.234551 0.250728 0.231263 0.236987 0.223253 0.221049 0.227351 0.231421 0.226590 0.223693 0.347071 0.368414 0.372201 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 Cl O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.093655 -0.085718 -0.079740 -0.075913 -0.225324 -0.305108 0.384476 0.413133 0.379143 0.448233 -0.118869 -0.063736 -0.070935 -0.051678 -0.056506 -0.261146 -0.302475 0.365702 0.369724 -0.125358 0.490445 0.484656 -0.403201 -0.401491 -0.162818 -0.153831 -0.154381 -0.143630 0.00000 -7.70347642e-01 -1.32342718e+00 -6.98112560e-01 2.86883401e+02 -3.33667416e+00 3.15077691e+02 -3.78323550e-01 -1.89228946e+01 2.28619134e+02 -9.6948 -6.0867 -2.7986 -0.0009 0.0008 0.0012 4.5569 10.8794 14.2492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9764 10.8399 14.1226 33.2580 34.5057 42.8917 46.0408 51.4997 102.4796 114.9564 115.2521 138.4553 146.6483 153.2935 158.8704 159.4034 175.8653 188.0264 205.3957 216.3837 226.2684 255.7252 270.6561 273.9047 283.8906 288.5773 308.2788 315.3075 341.5754 348.7191 352.0670 356.3048 359.5347 366.9809 388.5215 449.0960 454.3560 464.5157 480.2786 490.7387 496.7000 509.8461 529.3430 541.5092 556.2302 559.7717 561.9074 563.4307 579.2644 583.9939 628.2853 672.5487 700.5355 730.4882 736.4194 737.2296 758.6592 788.5182 850.8935 863.0160 870.2267 888.0223 893.6523 900.4628 906.3217 916.2305 917.6746 928.6883 935.7948 955.8913 972.5373 979.7479 1010.0724 1011.8545 1014.9501 1016.5458 1041.7239 1041.9757 1048.2828 1049.4137 1085.9067 1136.7471 1137.3193 1146.4747 1156.0932 1162.9552 1178.7128 1182.6223 1211.3990 1229.4709 1231.4423 1253.5352 1276.8710 1280.7976 1288.2583 1304.2062 1305.9373 1327.5767 1327.8716 1383.0464 1383.7216 1387.1960 1396.6385 1397.4858 1398.7600 1399.1634 1419.3464 1422.1355 1422.6643 1446.4420 1455.6546 1457.6563 1469.9126 1470.4354 1471.4316 1479.2112 1479.5254 1480.4212 1482.8107 1487.9608 1496.8660 1498.4124 1583.6655 1609.0354 1612.6992 1614.9605 1625.5013 1626.5834 2949.1990 2951.9537 2959.8650 2968.7259 2971.7961 3016.0947 3019.6156 3026.1357 3044.7865 3048.3460 3068.0174 3077.0546 3080.4931 3085.0596 3087.1653 3087.4265 3108.2524 3116.2023 3120.7089 3132.0998 3168.5122 3171.8191 3570.4705 3584.3486 3587.3074 4.1351 5.2707 4.2423 5.8870 3.6908 1.3133 2.7954 1.1158 5.7064 4.7661 4.9509 5.5241 3.9082 2.2682 1.2543 1.7092 3.0778 3.1157 2.5300 2.8312 4.0814 3.2137 2.6242 2.1851 1.3475 1.3114 3.1612 3.6720 1.2555 5.1568 3.8995 4.3904 3.7696 5.4326 2.9013 5.6174 5.5979 4.5478 3.9809 2.7479 3.4867 3.8337 3.9607 3.8811 3.5387 3.7487 4.0321 4.0903 4.1304 4.3469 4.8687 4.3334 5.2044 4.7676 4.5820 4.6719 4.4294 4.7702 3.5679 1.6394 1.3406 1.3566 1.6409 1.5486 2.0704 1.7882 2.0828 2.1355 2.0894 2.8898 3.4587 2.8697 1.5565 1.4910 1.6471 1.7885 1.5041 1.5061 1.5466 1.5437 2.0754 2.7098 2.2159 1.7895 1.4101 1.5878 1.3694 1.3394 2.0857 1.8299 1.8276 1.8111 1.3755 1.6023 1.5437 1.3904 1.3984 5.5072 5.4666 3.5668 3.3598 5.3171 1.2520 1.3723 1.3110 1.3890 3.5421 3.2352 2.8505 2.6550 1.8330 1.9352 1.0470 1.1466 1.0467 1.0447 1.0459 1.1822 1.1795 1.1626 1.5268 1.4728 6.8796 6.9516 6.4596 6.8745 6.4834 6.4677 1.0401 1.0401 1.0699 1.0375 1.0375 1.0979 1.0980 1.0589 1.0973 1.0976 1.0904 1.0984 1.0984 1.0942 1.1035 1.0943 1.0910 1.0913 1.0916 1.0920 1.0928 1.0932 1.0650 1.0654 1.0655 0.0002 0.0004 0.0005 0.0038 0.0026 0.0014 0.0035 0.0017 0.0353 0.0371 0.0387 0.0624 0.0495 0.0314 0.0187 0.0256 0.0561 0.0649 0.0629 0.0781 0.1231 0.1238 0.1133 0.0966 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0.1365 0.0899 0.0377 3.7252 1.2196 6.8318 6.8641 9.6005 18.9333 0.7767 46.8708 68.7597 89.0112 0.4606 1.3636 121.6305 5.1688 19.6302 5.7018 4.8075 4.2778 3.3475 0.2660 3.4672 0.3548 8.6681 2.6559 0.1387 0.5015 5.8758 11.5008 7.6474 7.9377 14.9325 3.1481 1.8466 13.2114 2.5382 1.7867 30.6143 1.1982 7.3546 14.5008 4.5380 14.3554 25.0510 32.2450 20.8083 5.9490 12.9377 19.3324 7.8413 11.6109 1.7123 10.5612 19.4181 9.3887 19.4442 5.6452 3.6774 4.9873 6.1995 7.8010 1.6004 0.8922 21.1944 11.8463 14.0639 75.8060 8.8145 181.1190 80.3274 59.5686 62.3815 37.5903 12.9455 4.8670 2.2386 7.7505 10.2569 37.4927 12.6458 5.1937 6.8195 0.1934 0.8468 1.7182 1.3850 7.8882 2.2238 15.3723 8.9048 35.8451 6.4436 6.5497 6.7688 132.4760 31.5772 15.7660 9.6610 9.8620 7.8562 13.5684 15.1156 13.0651 9.9834 49.1362 12.0962 45.6882 19.0469 15.3888 0.2064 0.9018 0.7980 1.4582 42.5026 38.7939 44.7806 54.2393 29.0640 23.2719 21.3987 20.0785 26.8538 26.1744 2.7789 20.8922 18.4901 13.1515 2.4449 12.6090 24.2951 22.7658 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