Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 63 63 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 569.2354191999998 1 3 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.5261,-.309,-.4288;-.9329,1.1826,-.3305;-1.8425,2.2203,-.1583;-1.3734,3.5303,-.2431;-.0323,3.7712,-.5064;.8111,2.6736,-.6532;.3684,1.4245,-.5554;-2.8968,2.0244,.0368;.3656,4.7817,-.5926;1.874,2.807,-.8614;-1.3038,-.2544,-.3222;-2.6149,-.6943,-.1914;-.2863,-1.1273,-.4941;-2.8748,-2.0612,-.2517;-3.43,.0152,-.0512;-.5444,-2.4316,-.574;-1.8306,-2.9488,-.4583;.3068,-3.0889,-.742;-1.9896,-4.0245,-.5269;-2.3521,4.6675,-.0495;-3.322,4.6266,-.967;-1.7632,5.8583,-.1378;-2.9378,4.5935,1.1488;-4.3021,-2.539,-.0992;-5.0794,-2.035,-1.0612;-4.3975,-3.8653,-.1558;-4.8129,-2.1449,1.0701;3.1278,1.2784,1.7736;3.6491,1.8566,2.5349;2.049,.4832,2.1744;3.6322,1.2978,.4644;3.1101,.6729,-.5117;1.6063,.477,3.607;2.3473,.9404,4.2692;.6598,1.0364,3.6823;1.407,-.5546,3.9286;4.8374,2.1238,.1321;4.505,3.0304,-.3999;5.3897,2.4254,1.0302;5.4962,1.565,-.5467;1.3567,-.2665,1.4083;2.2451,-1.6508,-2.5492;2.4434,-3.8536,1.0719;2.8136,-4.3866,1.9528;1.647,-4.3343,.4983;2.9655,-2.6708,.7048;4.0555,-2.0363,1.5016;4.0124,-2.0159,2.9023;5.1472,-1.443,.8542;5.0301,-1.4092,3.6369;3.1574,-2.4571,3.4202;6.1711,-.8461,1.5877;5.1883,-1.4439,-.2375;6.1124,-.8204,2.9818;4.9722,-1.3887,4.728;7.0162,-.39,1.0667;6.908,-.3402,3.5566;2.498,-1.9517,-.4972;2.6869,-2.3004,-1.7722;3.4476,-3.4851,-2.294;3.9176,-4.0576,-1.4818;2.7811,-4.1626,-2.8529;4.2328,-3.1613,-2.9963;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 /usr/local/CompChem/Gaussian/g16/g16 Output=CoIII_alk_ins_T.log chk=CoIII_alk_ins_T.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. 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 R62 R63 R64 R65 R66 R67 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 43 46 46 47 47 48 48 49 49 50 50 52 52 54 58 59 60 60 60 7 13 32 41 58 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 59 44 45 46 47 58 48 49 50 51 52 53 54 55 54 56 57 59 60 61 62 63 2.0884 1.9897 1.8654 1.8454 1.9099 1.3907 1.3425 1.4841 1.394 1.09 1.3878 1.5128 1.392 1.0895 1.3288 1.0913 1.3891 1.3516 1.3927 1.0897 1.332 1.3859 1.5129 1.3911 1.0885 1.0895 1.3358 1.3313 1.3358 1.3355 1.3309 1.3355 1.0889 1.3988 1.4032 1.4994 1.276 1.2711 1.4984 1.0965 1.102 1.0988 1.1025 1.0966 1.0986 1.105 1.0941 1.0928 1.344 1.4918 1.4767 1.4015 1.4011 1.394 1.0927 1.3938 1.0924 1.3955 1.0928 1.3956 1.0926 1.0926 1.3352 1.5015 1.0992 1.1026 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 44 44 45 43 43 47 46 46 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 1 1 46 42 42 58 59 59 59 61 61 62 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 59 59 59 60 60 60 60 60 60 13 32 41 41 58 41 58 58 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 45 46 46 47 58 58 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 46 59 59 58 60 60 61 62 63 62 63 63 80.469 91.7857 89.4456 87.6215 96.2345 96.3173 91.09 95.863 121.3481 123.942 114.6883 118.2678 121.3844 120.3478 119.9918 118.7485 121.2592 117.9434 121.9411 120.1145 122.1142 120.9184 116.9665 112.1843 126.8708 120.3086 122.8909 115.8812 121.1955 118.8709 120.7951 120.3326 114.5767 125.537 119.6164 119.6356 118.7918 121.5708 122.565 116.6782 120.7559 118.0886 122.1276 119.7833 111.0251 112.1954 110.9052 107.6385 107.2221 107.6365 110.9361 112.2139 110.8454 107.6829 107.2591 107.693 118.0816 118.2214 123.5375 120.2532 125.4728 114.2699 124.1917 120.2433 115.5395 124.9906 112.0698 108.4649 109.7021 108.9384 110.037 107.5042 108.532 112.0326 109.8086 108.7174 107.513 110.1111 124.1551 117.0611 121.1392 121.7902 120.8166 121.8638 117.3185 121.1677 120.1724 118.6597 120.7011 119.4623 119.8154 120.7 119.3893 119.909 120.1623 119.7134 120.122 120.1834 119.7397 120.0746 119.5882 120.2128 120.1988 123.4239 109.3172 127.2502 117.4757 114.9643 127.5589 111.765 110.7778 110.5182 108.241 108.6171 106.7522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A116 A117 A118 A119 7 13 7 13 1 1 1 1 58 32 58 32 13 7 13 7 -1 -1 -2 -2 176.7035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2548 174.5213 183.9846 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 13 13 32 32 41 41 7 7 41 41 58 58 7 41 58 7 13 32 58 13 13 32 32 41 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 44 44 45 45 43 43 58 58 43 43 47 47 46 46 49 49 46 46 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 1 1 46 46 42 42 42 58 58 58 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 59 59 59 59 59 59 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 58 58 58 58 58 58 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 46 46 46 46 47 47 47 47 58 58 58 58 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 59 59 59 59 60 60 60 60 60 60 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 30 46 59 46 59 46 59 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 47 58 47 58 48 49 48 49 1 59 1 59 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 42 60 42 60 61 62 63 61 62 63 13.2131 -175.9996 -170.7715 0.0158 -74.4682 96.3191 -12.1193 173.9075 77.7176 -96.2556 173.3594 -0.6138 79.3251 -10.3146 -106.3359 -79.8995 -160.3831 11.8358 103.5898 -93.7985 87.203 90.9039 -88.0946 -5.5605 175.441 0.8745 -179.2203 -177.3439 2.5613 169.7058 -1.7626 -11.9209 176.6108 2.5708 -179.4794 -175.7546 2.1952 0.613 -179.6458 -179.2932 0.448 -1.1903 179.1706 179.0751 -0.564 -60.4305 179.0772 58.6712 119.3073 -1.185 -121.591 0.3295 179.9744 179.9754 -0.3797 -168.9637 1.1485 11.3781 -178.5096 177.2844 -2.2786 -0.5592 179.8779 9.3738 -176.2663 -172.6388 1.7212 -0.9023 179.5709 178.6627 -0.8641 172.2606 -8.0693 -1.4338 178.2363 1.1833 -179.0874 -179.3034 0.4259 60.5224 -178.9781 -58.529 -118.9948 1.5047 121.9538 -0.0224 -179.7582 -179.6794 0.5848 2.115 -178.6661 177.4351 -3.3459 -179.539 -1.4582 5.147 -176.7723 -13.7222 106.583 -136.2625 166.9756 -72.7193 44.4352 -7.0808 172.1791 3.7129 -174.4496 -103.6388 16.4124 139.0977 74.6018 -165.347 -42.6617 -0.9447 178.6614 -179.7913 -0.1852 -43.0206 137.1321 137.3559 -42.4914 111.3989 -69.7884 -68.9819 109.8308 -179.3931 -1.0717 0.4564 178.7778 179.9488 0.4158 0.0977 -179.4353 -0.4197 179.0246 -178.7351 0.7091 -0.6908 179.8612 178.8398 -0.6082 -0.1757 179.6862 -179.6177 0.2442 0.7266 -179.1353 -179.8272 0.3109 -2.3345 177.2559 178.7155 -1.694 176.348 -62.8564 55.2534 -3.2512 117.5444 -124.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 69 out of a maximum of 355 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00119 0.00199 0.00231 0.00326 0.00559 0.00756 0.00886 0.01104 0.01402 0.01523 0.01598 0.01621 0.01670 0.01674 0.01910 0.01953 0.02000 0.02051 0.02080 0.02093 0.02114 0.02134 0.02149 0.02151 0.02162 0.02168 0.02185 0.02202 0.02215 0.02245 0.02273 0.02320 0.02332 0.02362 0.02396 0.02478 0.02539 0.02640 0.02750 0.02777 0.02937 0.03065 0.03158 0.03384 0.03542 0.03746 0.04187 0.04592 0.05314 0.06600 0.07043 0.07117 0.07206 0.07355 0.07615 0.07680 0.09375 0.09626 0.10759 0.10950 0.11257 0.11475 0.11880 0.12497 0.13221 0.14749 0.15497 0.15757 0.15840 0.15877 0.15966 0.15973 0.15987 0.15996 0.15998 0.16000 0.16002 0.16008 0.16014 0.16021 0.16032 0.16049 0.16074 0.16112 0.16171 0.16200 0.16282 0.16437 0.16480 0.16587 0.17230 0.18093 0.20147 0.21330 0.22015 0.22144 0.22494 0.22575 0.22940 0.23382 0.23548 0.23705 0.23851 0.24136 0.24508 0.24741 0.24878 0.24959 0.25019 0.25080 0.25204 0.25355 0.25380 0.26056 0.26264 0.27109 0.27402 0.28677 0.30258 0.31171 0.31473 0.32386 0.32488 0.32832 0.33193 0.33406 0.33435 0.33479 0.33498 0.33786 0.33818 0.33880 0.34069 0.34091 0.34328 0.34389 0.34497 0.34513 0.34515 0.34521 0.34534 0.34739 0.34773 0.34826 0.34883 0.34916 0.34984 0.35041 0.36555 0.36948 0.38555 0.42094 0.42258 0.42721 0.43511 0.44048 0.44480 0.44854 0.45696 0.46014 0.46285 0.46472 0.46753 0.47435 0.47822 0.48205 0.49972 0.51487 0.53243 0.57068 0.57555 0.57844 0.58138 0.58504 0.58697 0.59181 0.59481 0.60051 0.63825 0.69773 0.70177 0.75660 -4.81362521e-09 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 R62 R63 R64 R65 R66 R67 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 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 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2.64829 2.84157 2.38861 2.41216 2.83984 2.07311 2.08297 2.07752 2.08314 2.07300 2.07753 2.07942 2.06676 2.06387 2.55281 2.81774 2.74942 2.64859 2.64675 2.63338 2.06463 2.63384 2.06422 2.63733 2.06472 2.63666 2.06452 2.06463 2.50561 2.83859 2.07638 2.08197 2.08158 1.35618 1.64497 1.51879 1.67322 1.66940 1.63496 1.58682 1.76548 2.11715 2.15333 2.01251 2.06613 2.11824 2.09882 2.09307 2.07170 2.11841 2.05730 2.12897 2.09691 2.13355 2.10848 2.04115 1.98122 2.18473 2.09883 2.13905 2.02905 2.11468 2.07407 2.11120 2.09789 1.99732 2.18885 2.08891 2.08972 2.07514 2.11832 2.14031 2.03893 2.10394 2.05837 2.13146 2.09335 1.93810 1.95986 1.93524 1.87852 1.87017 1.87821 1.93838 1.95711 1.93426 1.87981 1.87175 1.87905 2.04488 2.04312 2.19226 2.07739 2.18125 2.02454 2.19124 2.08522 2.00663 2.17842 1.96670 1.89391 1.91119 1.89912 1.91780 1.87256 1.89843 1.96424 1.91031 1.90009 1.87147 1.91688 2.16496 2.04960 2.11354 2.11971 2.12909 2.09284 2.06124 2.10933 2.10016 2.07365 2.10524 2.08750 2.09004 2.10473 2.08591 2.09250 2.09676 2.08927 2.09709 2.09761 2.08948 2.09607 2.08833 2.09763 2.09721 2.01496 1.91229 2.35583 2.07391 2.02465 2.18462 1.94984 1.92369 1.92202 1.89726 1.90075 1.86822 3.02558 3.00115 3.01048 3.31854 0.25771 -3.08964 -3.06083 -0.12500 -1.42949 1.50635 -0.23381 3.04547 1.26103 -1.74288 3.03890 0.03499 1.33911 -0.18421 -1.95117 -1.43922 -2.78847 0.20265 1.80248 -1.73543 1.41943 1.59929 -1.52904 -0.04008 3.11478 0.00977 -3.13088 -3.10956 0.03298 2.92121 -0.02583 -0.24096 3.09519 0.05269 -3.11920 -3.06785 0.04344 0.01202 -3.13049 -3.13051 0.01017 -0.01752 3.12778 3.12501 -0.01287 -1.04176 3.13721 1.03538 2.09890 -0.00532 -2.10714 0.00173 3.13828 3.13968 -0.00695 -2.90294 0.02003 0.24351 -3.11670 3.10192 -0.03193 -0.00792 3.14142 0.18259 -3.08812 -2.98885 0.02362 -0.01235 3.12434 3.12156 -0.02493 2.97800 -0.16813 -0.01925 3.11780 0.01660 -3.12609 -3.11998 0.02052 0.90600 3.01018 -1.17267 -2.24057 -0.13640 1.96394 -0.00093 -3.14145 -3.13782 0.00484 0.02812 -3.11404 3.08487 -0.05729 3.13736 -0.01962 0.08053 -3.07645 -0.21111 1.89315 -2.35124 2.93100 -1.24792 0.79087 -0.11951 3.02153 0.08314 -3.04367 -1.90948 0.19753 2.33415 1.21831 -2.95787 -0.82125 -0.05384 3.09324 3.11621 -0.01990 -0.66656 2.48547 2.46964 -0.66151 1.86474 -1.29453 -1.27158 1.85234 -3.12932 -0.01836 0.00199 3.11295 3.13693 0.00490 0.00557 -3.12647 -0.00406 3.12562 -3.11498 0.01471 -0.01108 3.13874 3.12092 -0.01245 -0.00140 3.13502 -3.13103 0.00539 0.00893 -3.12750 -3.14092 0.00585 -0.05371 3.08590 3.10482 -0.03876 3.12138 -1.05051 1.00681 -0.01828 2.09302 -2.13284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000866 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.281504e-09 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 R62 R63 R64 R65 R66 R67 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 43 46 46 47 47 48 48 49 49 50 50 52 52 54 58 59 60 60 60 7 13 32 41 58 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 59 44 45 46 47 58 48 49 50 51 52 53 54 55 54 56 57 59 60 61 62 63 2.1416 2.0965 1.9352 1.9889 2.019 1.3913 1.3414 1.488 1.394 1.0899 1.3877 1.5126 1.3924 1.0895 1.3288 1.0913 1.3906 1.3491 1.3926 1.0896 1.3328 1.3867 1.5132 1.3909 1.0896 1.0896 1.336 1.3315 1.3361 1.3353 1.3311 1.3359 1.0898 1.4134 1.4014 1.5037 1.264 1.2765 1.5028 1.097 1.1023 1.0994 1.1024 1.097 1.0994 1.1004 1.0937 1.0922 1.3509 1.4911 1.4549 1.4016 1.4006 1.3935 1.0926 1.3938 1.0923 1.3956 1.0926 1.3953 1.0925 1.0926 1.3259 1.5021 1.0988 1.1017 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 44 44 45 43 43 47 46 46 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 1 1 46 42 42 58 59 59 59 61 61 62 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 59 59 59 60 60 60 60 60 60 13 32 41 41 58 41 58 58 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 45 46 46 47 58 58 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 46 59 59 58 60 60 61 62 63 62 63 63 77.7031 94.25 87.0206 95.8621 95.6482 93.6778 90.9203 101.1529 121.3032 123.3771 115.3086 118.3807 121.3659 120.2534 119.9245 118.6996 121.3759 117.8742 121.981 120.1445 122.2435 120.8069 116.949 113.5152 125.1748 120.2545 122.5589 116.2557 121.1621 118.8356 120.9625 120.2003 114.4368 125.413 119.6858 119.7321 118.8962 121.3711 122.6308 116.8227 120.546 117.9363 122.1236 119.9401 111.0449 112.2913 110.8808 107.6311 107.1531 107.6136 111.0611 112.135 110.8242 107.7048 107.2431 107.6615 117.1629 117.0617 125.6079 119.0258 124.9769 115.9973 125.5498 119.4736 114.9713 124.8114 112.6841 108.5132 109.5025 108.8129 109.8812 107.2893 108.7715 112.5431 109.4528 108.8669 107.2274 109.8293 124.042 117.4343 121.0977 121.4489 121.9888 119.9094 118.101 120.8556 120.3303 118.8115 120.6215 119.605 119.7503 120.592 119.5144 119.8914 120.1353 119.7065 120.1547 120.1841 119.7186 120.0956 119.6527 120.1851 120.1615 115.4524 109.5634 134.9782 118.8269 116.0033 125.1697 111.7173 110.2194 110.123 108.7053 108.9047 107.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A116 A117 A118 7 13 7 1 1 1 58 32 58 13 7 13 -1 -1 -2 173.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9531 172.4889 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 D151 D152 D153 D154 D155 D156 D157 D158 13 13 32 32 41 41 7 7 41 41 58 58 7 41 58 7 13 32 58 13 13 32 32 41 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 44 44 45 45 43 43 58 58 43 43 47 47 46 46 49 49 46 46 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 1 1 46 46 42 42 42 58 58 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 59 59 59 59 59 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 58 58 58 58 58 58 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 46 46 46 46 47 47 47 47 58 58 58 58 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 59 59 59 59 60 60 60 60 60 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 30 46 59 46 59 46 59 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 47 58 47 58 48 49 48 49 1 59 1 59 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 42 60 42 60 61 62 63 61 62 14.7701 -177.0252 -175.3633 -7.1585 -81.8923 86.3124 -13.3983 174.4923 72.2512 -99.8582 174.1128 2.0034 76.7238 -10.5564 -111.7944 -82.4619 -159.7687 11.6105 103.2767 -99.4332 81.3271 91.627 -87.6127 -2.3041 178.4562 0.5602 -179.3854 -178.1647 1.8898 167.3657 -1.4809 -13.8121 177.3412 3.0234 -178.7118 -175.7714 2.4934 0.6887 -179.3629 -179.3651 0.5833 -1.0047 179.2082 179.0483 -0.7389 -59.681 179.7564 59.3311 120.2667 -0.296 -120.7212 0.0993 179.8106 179.8905 -0.3982 -166.3192 1.1482 13.959 -178.5736 177.7291 -1.827 -0.4523 179.9917 10.4612 -176.9383 -171.2479 1.3526 -0.7087 179.0087 178.8508 -1.4319 170.6255 -9.6329 -1.1028 178.6387 0.9513 -179.1115 -178.7589 1.1784 51.9166 172.4775 -67.1821 -128.3709 -7.81 112.5305 -0.0532 -179.9919 -179.7854 0.2759 1.6109 -178.4227 176.7505 -3.2831 179.7557 -1.1253 4.6117 -176.2693 -12.0839 108.4835 -134.7031 167.9468 -71.4858 45.3276 -6.8458 173.1216 4.7674 -174.3865 -109.3967 11.3252 133.7454 69.8126 -169.4655 -47.0453 -3.0867 177.2305 178.5444 -1.1383 -38.1911 142.4076 141.4971 -37.9042 106.8459 -74.1669 -72.849 106.1381 -179.2963 -1.0513 0.114 178.3589 179.7329 0.2804 0.3195 -179.133 -0.2333 179.0845 -178.4758 0.842 -0.6354 179.8358 178.8151 -0.7138 -0.08 179.6233 -179.3947 0.3085 0.5116 -179.1918 -179.9614 0.3353 -3.083 176.8019 177.8876 -2.2276 178.8472 -60.1841 57.6919 -1.0406 119.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0661903914 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 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3.19517 3.20120 3.21046 3.21467 3.23209 3.25047 3.25103 3.26307 3.31944 3.31994 3.34137 3.40192 3.46043 3.49836 3.50629 3.51887 3.52227 3.60847 3.61611 3.61746 3.67452 3.67962 3.71532 3.72256 3.72837 3.76066 3.76857 3.77676 3.92068 3.92093 3.95966 3.97112 4.93380 4.94482 4.96140 4.97414 5.00841 5.04152 5.08297 4.2388 0.7118 -1.4290 4.5294 -201.5440 -194.2873 -208.2469 12.2751 3.3816 5.0870 -0.1846 7.0721 -6.8875 12.2751 3.3816 5.0870 -380.6445 33.9341 -191.3708 -122.2419 102.9857 -60.8219 -114.3772 11.0348 -112.0667 17.3382 -13696.6699 -8544.8599 -2803.9558 1225.4617 -1259.4701 1195.2489 87.5219 -1187.0081 104.7616 -3995.3677 -2705.5730 -1944.5931 168.1604 -515.6766 284.7986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.551,-.3456,-.343;-.9943,1.1375,-.3402;-1.9154,2.1626,-.1491;-1.4506,3.4768,-.1338;-.1002,3.7356,-.3213;.7524,2.6492,-.4991;.3129,1.3952,-.4957;-2.9764,1.9538,-.0127;.2973,4.75,-.3284;1.8224,2.7979,-.6534;-1.3727,-.2996,-.4152;-2.6941,-.7294,-.3605;-.3597,-1.1758,-.5772;-2.9636,-2.0899,-.4858;-3.5097,-.0189,-.2294;-.626,-2.4746,-.7144;-1.9201,-2.983,-.6761;.2253,-3.1377,-.8652;-2.0875,-4.0534,-.7931;-2.4436,4.5959,.088;-3.3839,4.5982,-.8611;-1.8633,5.7943,.0837;-3.0678,4.4532,1.2607;-4.3991,-2.5616,-.4037;-5.1776,-1.8783,-1.2464;-4.52,-3.8539,-.6984;-4.8896,-2.3785,.8254;3.2497,1.4017,1.7759;3.8078,2.0262,2.4732;2.1637,.6632,2.2981;3.7302,1.3273,.4615;3.208,.6443,-.482;1.8186,.8044,3.7548;2.5964,1.3273,4.3251;.8761,1.3698,3.838;1.6423,-.1904,4.1884;4.9504,2.1146,.0746;4.6448,2.938,-.5915;5.472,2.5357,.9429;5.6354,1.4713,-.496;1.4367,-.1265,1.6305;2.2326,-1.7806,-2.5284;2.3088,-3.7804,1.2499;2.6258,-4.2686,2.1758;1.471,-4.2247,.7082;2.9522,-2.6891,.7808;4.0766,-2.0538,1.5261;4.0491,-1.9581,2.9241;5.1764,-1.5297,.8351;5.0958,-1.3504,3.6147;3.1852,-2.3384,3.4743;6.2278,-.9297,1.5259;5.203,-1.5853,-.2555;6.1885,-.8333,2.9173;5.052,-1.2705,4.7035;7.0799,-.528,.9728;7.0067,-.3512,3.4574;2.547,-2.0961,-.4845;2.6885,-2.4245,-1.7613;3.4356,-3.6249,-2.2684;3.8779,-4.2054,-1.4469;2.7597,-4.2805,-2.8403;4.2374,-3.3101,-2.955;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 0.1077916 0.0683599 0.0487402 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 697 697 698 698 MxSgAt= 63 MxSgA2= 63. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 698 698 698 698 MxSgAt= 63 MxSgA2= 63. 1 2.0444 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.21741 -0.00103 0.00014 0.00069 0.00076 0.00124 0.05037 0.00006 0.00011 0.00019 -0.00261 -0.00010 0.01153 -0.00027 -0.00005 0.00146 0.00190 0.00028 0.00004 -0.00019 0.00012 0.00002 0.00010 0.00007 -0.00004 0.00003 -0.00008 0.00200 -0.00035 -0.00158 -0.00356 0.03865 0.01221 0.00041 -0.00045 -0.00022 0.00378 -0.00033 -0.00012 -0.00017 0.19642 -0.00390 -0.01965 0.00072 0.00119 0.00442 -0.00343 0.00189 0.00206 -0.00067 -0.00012 -0.00048 -0.00008 0.00075 0.00004 0.00004 -0.00006 -0.16783 0.01783 -0.01498 0.00042 0.00127 0.00120 115.00056 -0.58116 0.07783 0.38748 0.42763 0.69539 8.13681 0.14247 0.25348 0.42819 -1.46850 -0.05540 1.86334 -0.15254 -0.11590 0.82224 1.06584 0.61974 0.09801 -0.10710 0.24284 0.03945 0.21973 0.03875 -0.09365 0.06131 -0.15806 1.12527 -0.77739 -0.88696 -2.00009 -11.71386 6.86138 0.91784 -1.00004 -0.48093 2.12300 -0.73087 -0.26491 -0.37912 -59.53365 -8.72011 -11.04528 1.61665 2.65494 2.48260 -1.92904 1.05962 1.15596 -0.37803 -0.25781 -0.27046 -0.16886 0.41961 0.09947 0.09766 -0.13835 -94.33462 10.02270 -8.41911 0.94907 2.84077 2.68155 41.03506 -0.20737 0.02777 0.13826 0.15259 0.24813 2.90341 0.05084 0.09045 0.15279 -0.52400 -0.01977 0.66489 -0.05443 -0.04136 0.29340 0.38032 0.22114 0.03497 -0.03822 0.08665 0.01408 0.07841 0.01383 -0.03342 0.02188 -0.05640 0.40152 -0.27739 -0.31649 -0.71368 -4.17980 2.44831 0.32751 -0.35684 -0.17161 0.75754 -0.26079 -0.09453 -0.13528 -21.24309 -3.11155 -3.94123 0.57686 0.94735 0.88585 -0.68833 0.37810 0.41248 -0.13489 -0.09199 -0.09651 -0.06025 0.14973 0.03549 0.03485 -0.04937 -33.66094 3.57635 -3.00415 0.33865 1.01366 0.95684 38.36006 -0.19385 0.02596 0.12925 0.14264 0.23196 2.71415 0.04752 0.08455 0.14283 -0.48984 -0.01848 0.62154 -0.05088 -0.03866 0.27427 0.35553 0.20672 0.03269 -0.03573 0.08100 0.01316 0.07329 0.01293 -0.03124 0.02045 -0.05272 0.37535 -0.25931 -0.29586 -0.66716 -3.90732 2.28871 0.30616 -0.33358 -0.16042 0.70816 -0.24379 -0.08836 -0.12646 -19.85829 -2.90872 -3.68431 0.53926 0.88559 0.82810 -0.64346 0.35345 0.38559 -0.12610 -0.08600 -0.09021 -0.05632 0.13997 0.03318 0.03258 -0.04615 -31.46664 3.34321 -2.80831 0.31658 0.94758 0.89447 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 -1.348792 0.015035 0.004876 -0.001126 -0.001620 -0.012076 -0.000310 0.003361 -0.001872 -0.009184 0.024852 0.006738 0.040990 0.005110 0.004929 0.001440 0.003104 -0.007851 0.000420 0.000183 0.000827 -0.000338 0.000640 0.001876 0.001608 0.001106 0.001120 0.002241 -0.000880 -0.014243 0.007670 0.149711 -0.009224 -0.002252 -0.003058 -0.004640 0.004405 0.001257 0.002446 0.005762 -0.213812 -0.011499 -0.026617 -0.000589 -0.007769 0.010383 0.002952 -0.000911 0.003528 0.001055 -0.001334 0.003677 0.006505 0.001168 0.000104 0.002798 0.001095 0.008539 0.041663 0.003526 0.000046 -0.002205 -0.000047 -0.439500 -0.004184 0.001088 0.000897 0.007578 0.019487 0.051515 -0.000923 0.004183 0.018548 -0.011404 -0.004446 -0.014017 -0.000625 -0.002554 0.011593 -0.000110 0.016571 0.001715 0.001035 0.000386 0.001192 0.000424 -0.000681 -0.000714 -0.000120 -0.000486 -0.000063 -0.001082 -0.016756 -0.008714 -0.071771 -0.009153 -0.002766 -0.003194 -0.003918 -0.000121 0.002200 -0.000510 -0.002163 -0.126975 0.001065 0.036776 0.005016 0.009625 -0.003420 -0.003294 0.001087 0.001652 -0.003170 -0.000537 -0.003840 -0.002946 0.001016 -0.001068 -0.001680 -0.000976 -0.135085 0.012858 -0.005077 0.003044 0.003222 0.000878 1.788292 -0.010851 -0.005963 0.000229 -0.005958 -0.007412 -0.051204 -0.002438 -0.002311 -0.009363 -0.013448 -0.002292 -0.026973 -0.004485 -0.002375 -0.013034 -0.002994 -0.008721 -0.002135 -0.001217 -0.001213 -0.000854 -0.001065 -0.001195 -0.000893 -0.000985 -0.000635 -0.002178 0.001962 0.030999 0.001044 -0.077940 0.018377 0.005018 0.006252 0.008557 -0.004285 -0.003457 -0.001936 -0.003599 0.340787 0.010434 -0.010160 -0.004428 -0.001856 -0.006963 0.000342 -0.000176 -0.005180 0.002115 0.001870 0.000163 -0.003559 -0.002184 0.000964 -0.001118 -0.000119 0.126546 -0.054521 0.001551 -0.003090 -0.001017 -0.000830 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 -0.216380 -0.015354 -0.006346 -0.004354 -0.004556 -0.005499 -0.074969 -0.002945 -0.001476 0.003601 0.001989 0.001290 0.046270 0.003084 -0.000340 0.016888 0.006090 0.009142 0.003358 -0.001850 -0.001817 -0.001159 -0.001802 0.001326 0.000714 0.001237 0.000985 -0.002029 0.003619 0.021505 0.026745 -0.005996 -0.000132 0.000834 -0.001223 0.000473 0.007151 0.005317 0.003403 0.004073 -0.066849 -0.009544 0.031774 0.002635 -0.003639 -0.030237 -0.004001 -0.005857 -0.006124 0.000595 -0.001950 0.000617 -0.005466 -0.003473 -0.000424 -0.000341 -0.000093 0.090750 0.026970 0.008203 -0.002376 -0.002524 -0.003516 0.990549 -0.000724 -0.000818 0.000890 -0.000811 0.000898 0.000648 -0.000611 0.000022 -0.000602 -0.004898 -0.000454 -0.013460 -0.000731 -0.000544 -0.002166 0.001289 -0.000181 -0.000010 -0.000118 0.000149 -0.000067 -0.000649 -0.000335 0.000209 -0.000056 -0.000388 0.011913 0.005511 0.013756 0.007562 -0.048440 -0.003464 0.001756 -0.002641 -0.000369 0.000579 -0.000025 0.001722 -0.000338 -0.089903 -0.011178 0.064187 -0.000790 -0.002244 -0.030714 0.003894 0.004977 0.003048 0.002436 0.002005 0.002268 0.000703 0.002258 0.001596 0.001231 0.001610 0.036662 -0.007775 0.004198 -0.000375 -0.001513 -0.001271 0.854324 0.001483 0.000297 0.000176 0.000307 -0.004718 0.001289 0.000282 -0.000234 -0.004177 0.002919 -0.000136 -0.004475 -0.000392 0.000009 -0.001887 0.000228 0.002080 0.000112 0.000166 -0.000169 0.000098 0.000629 -0.000101 0.000067 -0.000089 -0.000213 0.001917 0.005066 0.022170 0.012809 0.005180 0.003942 0.002147 0.003690 -0.001956 0.000530 0.000017 0.001152 -0.000065 -0.075041 0.020451 -0.032947 0.001401 -0.005572 0.026964 -0.004617 -0.005077 -0.001839 -0.000984 -0.004272 -0.000226 -0.000314 -0.000425 -0.000720 -0.000000 0.000023 -0.058731 0.002180 -0.006383 0.001626 0.002431 0.002952 0.8807 0.3445 -0.3252 -0.4099 0.8983 -0.1585 0.2375 0.2729 0.9323 -1.7992 -0.4915 2.2907 -227.201 -62.069 289.271 -81.071 -22.148 103.219 -75.786 -20.704 96.49 1 Co 59 0.432 0.8102 -0.396 0.2239 0.329 0.9174 0.8736 -0.485 -0.0392 -0.0131 -0.0105 0.0236 -1.757 -1.408 3.166 -0.627 -0.503 1.13 -0.586 -0.47 1.056 2 C 13 0.1045 0.0516 0.9932 0.589 0.8014 -0.1036 0.8013 -0.5958 -0.0533 -0.006 -0.0036 0.0096 -0.81 -0.485 1.295 -0.289 -0.173 0.462 -0.27 -0.162 0.432 3 C 13 0.7774 0.6079 -0.1616 0.0635 0.1797 0.9817 -0.6258 0.7734 -0.1011 -0.0047 3.0E-4 0.0044 -0.633 0.043 0.59 -0.226 0.015 0.211 -0.211 0.014 0.197 4 C 13 0.2296 0.0545 0.9718 0.8952 0.38 -0.2328 -0.382 0.9234 0.0384 -0.0061 -0.0033 0.0095 -0.823 -0.449 1.271 -0.294 -0.16 0.454 -0.274 -0.15 0.424 5 C 13 0.9863 0.164 -0.02 -0.0077 0.1664 0.986 -0.165 0.9723 -0.1654 -0.013 -0.0082 0.0212 -1.746 -1.102 2.848 -0.623 -0.393 1.016 -0.582 -0.368 0.95 6 C 13 0.7503 0.5365 -0.3863 0.3169 0.2209 0.9224 -0.5802 0.8145 0.0043 -0.0543 -0.0507 0.1049 -2.092 -1.954 4.047 -0.747 -0.697 1.444 -0.698 -0.652 1.35 7 N 14 0.2115 0.2239 0.9514 0.4093 0.8637 -0.2942 0.8876 -0.4516 -0.091 -0.0025 -0.0024 0.0049 -1.338 -1.288 2.626 -0.477 -0.46 0.937 -0.446 -0.43 0.876 8 H 1 0.2496 0.0913 0.964 0.942 0.208 -0.2635 -0.2246 0.9739 -0.0341 -0.0023 -0.0022 0.0045 -1.242 -1.176 2.418 -0.443 -0.42 0.863 -0.414 -0.392 0.807 9 H 1 0.2065 0.1162 0.9715 0.9703 -0.1519 -0.1881 0.1257 0.9815 -0.1441 -0.01 -0.0096 0.0196 -5.331 -5.139 10.469 -1.902 -1.834 3.736 -1.778 -1.714 3.492 10 H 1 0.1251 -0.5558 0.8219 0.0314 0.8302 0.5566 0.9917 0.0438 -0.1213 -0.0162 -0.0094 0.0255 -2.17 -1.257 3.427 -0.774 -0.449 1.223 -0.724 -0.419 1.143 11 C 13 -0.1116 0.9931 0.0364 0.0544 -0.0305 0.9981 0.9923 0.1133 -0.0506 -0.0046 -0.0023 0.0069 -0.617 -0.31 0.927 -0.22 -0.111 0.331 -0.206 -0.103 0.309 12 C 13 -0.5067 0.8333 -0.2209 0.0118 0.2629 0.9647 0.862 0.4863 -0.1431 -0.041 -0.0284 0.0693 -1.58 -1.094 2.674 -0.564 -0.39 0.954 -0.527 -0.365 0.892 13 N 14 0.0584 0.0536 0.9969 -0.4016 0.9155 -0.0257 0.914 0.3988 -0.075 -0.0045 -0.002 0.0065 -0.61 -0.264 0.874 -0.218 -0.094 0.312 -0.204 -0.088 0.292 14 C 13 0.0521 0.9938 0.0982 0.0688 -0.1017 0.9924 0.9963 -0.045 -0.0737 -0.0026 -0.0024 0.005 -1.372 -1.288 2.66 -0.489 -0.46 0.949 -0.458 -0.43 0.887 15 H 1 0.2496 -0.0958 0.9636 0.7632 -0.5931 -0.2566 0.5961 0.7994 -0.0749 -0.0134 -0.011 0.0244 -1.799 -1.47 3.269 -0.642 -0.525 1.167 -0.6 -0.49 1.09 16 C 13 -0.603 0.7375 0.3043 0.1053 -0.3045 0.9467 0.7908 0.6028 0.106 -0.005 -0.0029 0.0079 -0.67 -0.392 1.063 -0.239 -0.14 0.379 -0.224 -0.131 0.354 17 C 13 0.8879 -0.3174 0.3329 -0.3367 0.0446 0.9406 0.3134 0.9472 0.0672 -0.0112 -0.0086 0.0197 -5.968 -4.566 10.534 -2.13 -1.629 3.759 -1.991 -1.523 3.514 18 H 1 0.7308 -0.608 0.3104 -0.2467 0.1888 0.9505 0.6365 0.7712 0.012 -0.0024 -0.0021 0.0045 -1.269 -1.126 2.395 -0.453 -0.402 0.855 -0.423 -0.376 0.799 19 H 1 0.7647 0.6206 -0.1736 0.1693 0.0664 0.9833 -0.6217 0.7813 0.0543 -0.0013 -0.0012 0.0025 -0.173 -0.165 0.338 -0.062 -0.059 0.121 -0.058 -0.055 0.113 20 C 13 0.4235 0.5441 0.7243 -0.5128 -0.5152 0.6868 0.7468 -0.6622 0.0608 -0.0013 -0.0012 0.0025 -0.629 -0.602 1.231 -0.225 -0.215 0.439 -0.21 -0.201 0.411 21 F 19 0.877 0.4661 0.1169 -0.0823 -0.094 0.9922 -0.4735 0.8797 0.0441 -0.001 -9.0E-4 0.0018 -0.484 -0.431 0.915 -0.173 -0.154 0.326 -0.161 -0.144 0.305 22 F 19 -0.1726 -0.4925 0.853 0.6871 0.5603 0.4625 0.7058 -0.6659 -0.2417 -0.0013 -0.0013 0.0026 -0.651 -0.636 1.287 -0.232 -0.227 0.459 -0.217 -0.212 0.429 23 F 19 -0.3594 0.6971 -0.6204 -0.1752 0.6026 0.7786 0.9166 0.3885 -0.0944 -0.0013 -0.0012 0.0025 -0.171 -0.161 0.332 -0.061 -0.057 0.118 -0.057 -0.054 0.111 24 C 13 -0.1806 0.8048 -0.5654 -0.218 0.5277 0.8209 0.9591 0.2716 0.0802 -9.0E-4 -9.0E-4 0.0018 -0.463 -0.455 0.918 -0.165 -0.162 0.327 -0.154 -0.152 0.306 25 F 19 -0.1651 0.3242 0.9315 -0.502 0.7853 -0.3623 0.849 0.5274 -0.0331 -0.001 -9.0E-4 0.0019 -0.506 -0.437 0.942 -0.18 -0.156 0.336 -0.169 -0.146 0.314 26 F 19 -0.4103 0.9061 0.1035 0.2143 -0.0145 0.9767 0.8864 0.4229 -0.1882 -0.001 -7.0E-4 0.0017 -0.48 -0.36 0.84 -0.171 -0.128 0.3 -0.16 -0.12 0.28 27 F 19 -0.6267 -0.2144 0.7492 -0.1155 0.9763 0.1828 0.7706 -0.028 0.6367 -0.0127 5.0E-4 0.0122 -1.703 0.072 1.631 -0.608 0.026 0.582 -0.568 0.024 0.544 28 C 13 -0.6451 -0.2971 0.7039 -0.5549 0.8155 -0.1644 0.5252 0.4967 0.691 -0.0052 -0.0046 0.0098 -2.789 -2.436 5.225 -0.995 -0.869 1.864 -0.93 -0.813 1.743 29 H 1 -0.6285 0.7682 -0.1218 0.7025 0.4935 -0.5128 0.3339 0.4079 0.8498 -0.0379 -0.0092 0.047 -5.081 -1.232 6.313 -1.813 -0.44 2.253 -1.695 -0.411 2.106 30 C 13 -0.5413 0.8151 -0.2063 -0.4412 -0.0665 0.8949 0.7157 0.5755 0.3957 -0.0297 -0.0036 0.0334 -3.988 -0.488 4.476 -1.423 -0.174 1.597 -1.33 -0.163 1.493 31 C 13 0.1885 -0.2255 0.9558 0.0737 0.9738 0.2152 0.9793 -0.0298 -0.2002 -0.0887 -0.0711 0.1598 6.419 5.143 -11.563 2.291 1.835 -4.126 2.141 1.716 -3.857 32 O 17 -0.6683 0.7214 -0.1816 0.7341 0.679 -0.0048 -0.1199 0.1366 0.9834 -0.01 -0.0093 0.0193 -1.345 -1.251 2.596 -0.48 -0.446 0.926 -0.449 -0.417 0.866 33 C 13 -0.4059 0.9025 -0.1441 0.8857 0.3495 -0.3055 0.2254 0.2516 0.9412 -0.0035 -0.0025 0.006 -1.859 -1.349 3.208 -0.663 -0.481 1.145 -0.62 -0.45 1.07 34 H 1 0.3395 0.9125 -0.2282 0.9074 -0.2537 0.3351 -0.2479 0.3209 0.9141 -0.0046 -0.0037 0.0083 -2.439 -1.97 4.409 -0.87 -0.703 1.573 -0.814 -0.657 1.471 35 H 1 0.8567 -0.5133 -0.0511 0.5148 0.8446 0.147 -0.0323 -0.1523 0.9878 -0.0049 -0.004 0.0089 -2.615 -2.118 4.733 -0.933 -0.756 1.689 -0.872 -0.707 1.579 36 H 1 -0.5855 0.8066 -0.0818 -0.0933 0.0332 0.9951 0.8053 0.5902 0.0558 -0.0054 -0.0043 0.0097 -0.72 -0.58 1.3 -0.257 -0.207 0.464 -0.24 -0.193 0.434 37 C 13 0.7247 -0.6632 0.1871 -0.1377 0.1266 0.9823 0.6751 0.7377 -4.0E-4 -0.0036 -0.0035 0.0071 -1.929 -1.841 3.77 -0.688 -0.657 1.345 -0.643 -0.614 1.258 38 H 1 -0.5269 0.8458 -0.0835 -0.2777 -0.0784 0.9575 0.8033 0.5277 0.2762 -0.0027 -0.0025 0.0053 -1.464 -1.35 2.814 -0.522 -0.482 1.004 -0.488 -0.45 0.939 39 H 1 -0.3843 0.8919 -0.2383 -0.0655 0.2311 0.9707 0.9209 0.3886 -0.0304 -0.0039 -0.0036 0.0075 -2.081 -1.917 3.998 -0.743 -0.684 1.426 -0.694 -0.639 1.333 40 H 1 0.8522 0.4895 0.185 -0.5048 0.8621 0.0446 -0.1377 -0.1315 0.9817 -0.2717 -0.0917 0.3634 19.662 6.636 -26.298 7.016 2.368 -9.384 6.559 2.214 -8.772 41 O 17 0.8988 0.4365 0.0414 -0.2978 0.6769 -0.6732 -0.3218 0.5927 0.7383 -0.0166 -0.0151 0.0317 -8.883 -8.043 16.926 -3.17 -2.87 6.04 -2.963 -2.683 5.646 42 H 1 0.7058 -0.3197 -0.6321 0.7051 0.4025 0.5838 -0.0678 0.8578 -0.5096 -0.0985 0.0447 0.0538 -13.217 5.993 7.225 -4.716 2.138 2.578 -4.409 1.999 2.41 43 C 13 0.2922 -0.2077 0.9335 0.8891 -0.3005 -0.3452 0.3522 0.9309 0.0969 -0.005 -0.0012 0.0062 -2.661 -0.625 3.286 -0.949 -0.223 1.173 -0.888 -0.209 1.096 44 H 1 0.8608 0.2795 0.4253 -0.492 0.2433 0.8359 -0.1302 0.9288 -0.347 -0.0101 -0.0022 0.0122 -5.367 -1.151 6.518 -1.915 -0.411 2.326 -1.79 -0.384 2.174 45 H 1 0.1919 -0.5518 0.8116 0.7273 0.6352 0.2599 0.659 -0.5404 -0.5232 -0.0326 -0.027 0.0596 -4.369 -3.624 7.993 -1.559 -1.293 2.852 -1.457 -1.209 2.666 46 C 13 0.1655 0.8622 0.4788 0.7032 0.2372 -0.6702 0.6915 -0.4476 0.567 -0.0066 -0.0021 0.0087 -0.889 -0.283 1.172 -0.317 -0.101 0.418 -0.297 -0.094 0.391 47 C 13 0.8301 0.472 -0.2968 -0.0721 0.6187 0.7823 -0.5529 0.628 -0.5476 -0.006 -0.0047 0.0107 -0.808 -0.624 1.432 -0.288 -0.223 0.511 -0.27 -0.208 0.478 48 C 13 -0.3132 -0.0221 0.9494 0.5891 0.7796 0.2125 0.7449 -0.6259 0.2312 -0.0061 -0.0035 0.0096 -0.824 -0.467 1.291 -0.294 -0.166 0.461 -0.275 -0.156 0.431 49 C 13 -0.2581 0.928 0.2688 0.7434 0.3685 -0.5582 0.617 -0.0557 0.785 -0.0036 -5.0E-4 0.0041 -0.486 -0.064 0.55 -0.173 -0.023 0.196 -0.162 -0.021 0.184 50 C 13 0.2039 0.817 0.5393 0.9148 0.0372 -0.4022 0.3487 -0.5754 0.7398 -0.0038 -0.0023 0.0061 -2.051 -1.224 3.275 -0.732 -0.437 1.169 -0.684 -0.408 1.092 51 H 1 -0.115 0.9863 0.118 -0.4235 -0.1561 0.8923 0.8986 0.0527 0.4357 -0.0039 -9.0E-4 0.0048 -0.529 -0.117 0.646 -0.189 -0.042 0.23 -0.176 -0.039 0.215 52 C 13 0.4161 0.9093 -0.0039 -0.0538 0.0289 0.9981 0.9077 -0.4151 0.0609 -0.0054 -0.0036 0.0091 -2.906 -1.924 4.83 -1.037 -0.687 1.723 -0.969 -0.642 1.611 53 H 1 -0.5834 -0.3576 0.7292 0.3749 0.6779 0.6324 0.7205 -0.6423 0.2614 -0.0038 -0.0013 0.0051 -0.508 -0.175 0.682 -0.181 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0.000214847 0.040229933 0.004399826 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 2.2865 2.4076 2.4568 2.4571 2.4827 2.5044 2.5283 2.5350 2.5445 2.5478 2.5478 2.5460 2.5466 2.5475 2.5471 2.5479 2.5473 2.5464 2.5260 2.5209 2.5200 2.5123 2.5159 2.5130 2.4132 2.4663 2.4132 2.4663 2.5621 2.5208 2.4789 2.3889 2.4826 2.4802 2.4451 2.4676 2.4693 2.4606 2.4748 2.4058 2.4594 2.4715 2.4620 2.4617 2.4626 2.4672 2.4986 2.4846 2.4723 2.4636 2.4296 2.4626 2.4623 2.4644 2.4655 2.4659 2.4654 2.4647 2.4642 2.4637 2.4632 2.4634 2.4634 2.4635 2.4637 2.4638 2.4638 open 1 1 1 -3321.00853023049 -3321.00853057313 -0.000000342638 -3321.00853059348 -0.000000020349 -3321.00853059436 -0.000000000880 -3321.00853059498 -0.000000000628 -3321.00853059508 -0.000000000091 -3321.00853059518 -0.000000000106 -3321.00853059511 0.000000000068 -3321.00853059523 -0.000000000114 -3321.00853059526 -0.000000000037 -3321.00853059527 -0.000000000009 -3321.00853059531 -0.000000000032 -3321.00853059532 -0.000000000014 -3321.00853059536 -0.000000000045 -3321.00853059531 0.000000000056 -3321.00853059533 -0.000000000024 -3321.00853059538 -0.000000000047 -3321.00853059543 -0.000000000046 -3321.00853059537 0.000000000056 -3321.00853059542 -0.000000000053 -3321.00853059545 -0.000000000025 -3321.00853059554 -0.000000000092 -3321.00853059554 0.000000000004 -3321.00853059565 -0.000000000112 -3321.00853059554 0.000000000111 -3321.00853059560 -0.000000000064 -3321.00853059559 0.000000000010 -3321.00853059563 -0.000000000038 -3321.00853059560 0.000000000028 -3321.00853059561 -0.000000000009 -3321.00853059553 0.000000000075 -3321.00853059557 -0.000000000033 -3321.00853060 32 2.4637 3.300895400960e+03 -1.847969819868e+04 6.514786469232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526129724 LenY= 7525601922 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.4637 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.04623 -0.00288 0.00167 -0.00052 0.00247 -0.00112 0.07792 0.00008 0.00006 0.00046 -0.00115 -0.00101 0.02961 0.00121 0.00006 0.00293 0.00106 0.00025 0.00011 0.00011 -0.00009 0.00003 -0.00009 -0.00033 0.00017 0.00002 0.00022 0.00160 -0.00013 -0.00033 -0.00037 0.05614 0.00857 0.00020 -0.00023 -0.00014 0.00490 -0.00020 -0.00006 -0.00013 0.13087 -0.00863 -0.04640 0.00258 0.00320 0.00989 -0.00780 0.00417 0.00460 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AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.551,-.3456,-.343;-.9943,1.1375,-.3402;-1.9154,2.1626,-.1491;-1.4506,3.4768,-.1338;-.1002,3.7356,-.3213;.7524,2.6492,-.4991;.3129,1.3952,-.4957;-2.9764,1.9538,-.0127;.2973,4.75,-.3284;1.8224,2.7979,-.6534;-1.3727,-.2996,-.4152;-2.6941,-.7294,-.3605;-.3597,-1.1758,-.5772;-2.9636,-2.0899,-.4858;-3.5097,-.0189,-.2294;-.626,-2.4746,-.7144;-1.9201,-2.983,-.6761;.2253,-3.1377,-.8652;-2.0875,-4.0534,-.7931;-2.4436,4.5959,.088;-3.3839,4.5982,-.8611;-1.8633,5.7943,.0837;-3.0678,4.4532,1.2607;-4.3991,-2.5616,-.4037;-5.1776,-1.8783,-1.2464;-4.52,-3.8539,-.6984;-4.8896,-2.3785,.8254;3.2497,1.4017,1.7759;3.8078,2.0262,2.4732;2.1637,.6632,2.2981;3.7302,1.3273,.4615;3.208,.6443,-.482;1.8186,.8044,3.7548;2.5964,1.3273,4.3251;.8761,1.3698,3.838;1.6423,-.1904,4.1884;4.9504,2.1146,.0746;4.6448,2.938,-.5915;5.472,2.5357,.9429;5.6354,1.4713,-.496;1.4367,-.1265,1.6305;2.2326,-1.7806,-2.5284;2.3088,-3.7804,1.2499;2.6258,-4.2686,2.1758;1.471,-4.2247,.7082;2.9522,-2.6891,.7808;4.0766,-2.0538,1.5261;4.0491,-1.9581,2.9241;5.1764,-1.5297,.8351;5.0958,-1.3504,3.6147;3.1852,-2.3384,3.4743;6.2278,-.9297,1.5259;5.203,-1.5853,-.2555;6.1885,-.8333,2.9173;5.052,-1.2705,4.7035;7.0799,-.528,.9728;7.0067,-.3512,3.4574;2.547,-2.0961,-.4845;2.6885,-2.4245,-1.7613;3.4356,-3.6249,-2.2684;3.8779,-4.2054,-1.4469;2.7597,-4.2805,-2.8403;4.2374,-3.3101,-2.955;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.551,-.3456,-.343;-.9943,1.1375,-.3402;-1.9154,2.1626,-.1491;-1.4506,3.4768,-.1338;-.1002,3.7356,-.3213;.7524,2.6492,-.4991;.3129,1.3952,-.4957;-2.9764,1.9538,-.0127;.2973,4.75,-.3284;1.8224,2.7979,-.6534;-1.3727,-.2996,-.4152;-2.6941,-.7294,-.3605;-.3597,-1.1758,-.5772;-2.9636,-2.0899,-.4858;-3.5097,-.0189,-.2294;-.626,-2.4746,-.7144;-1.9201,-2.983,-.6761;.2253,-3.1377,-.8652;-2.0875,-4.0534,-.7931;-2.4436,4.5959,.088;-3.3839,4.5982,-.8611;-1.8633,5.7943,.0837;-3.0678,4.4532,1.2607;-4.3991,-2.5616,-.4037;-5.1776,-1.8783,-1.2464;-4.52,-3.8539,-.6984;-4.8896,-2.3785,.8254;3.2497,1.4017,1.7759;3.8078,2.0262,2.4732;2.1637,.6632,2.2981;3.7302,1.3273,.4615;3.208,.6443,-.482;1.8186,.8044,3.7548;2.5964,1.3273,4.3251;.8761,1.3698,3.838;1.6423,-.1904,4.1884;4.9504,2.1146,.0746;4.6448,2.938,-.5915;5.472,2.5357,.9429;5.6354,1.4713,-.496;1.4367,-.1265,1.6305;2.2326,-1.7806,-2.5284;2.3088,-3.7804,1.2499;2.6258,-4.2686,2.1758;1.471,-4.2247,.7082;2.9522,-2.6891,.7808;4.0766,-2.0538,1.5261;4.0491,-1.9581,2.9241;5.1764,-1.5297,.8351;5.0958,-1.3504,3.6147;3.1852,-2.3384,3.4743;6.2278,-.9297,1.5259;5.203,-1.5853,-.2555;6.1885,-.8333,2.9173;5.052,-1.2705,4.7035;7.0799,-.528,.9728;7.0067,-.3512,3.4574;2.547,-2.0961,-.4845;2.6885,-2.4245,-1.7613;3.4356,-3.6249,-2.2684;3.8779,-4.2054,-1.4469;2.7597,-4.2805,-2.8403;4.2374,-3.3101,-2.955;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_ins_T.chk" Berny optimization. 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 R62 R63 R64 R65 R66 R67 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 43 46 46 47 47 48 48 49 49 50 50 52 52 54 58 59 60 60 60 7 13 32 41 58 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 59 44 45 46 47 58 48 49 50 51 52 53 54 55 54 56 57 59 60 61 62 63 2.1416 2.0965 1.9352 1.9889 2.019 1.3913 1.3414 1.488 1.394 1.0899 1.3877 1.5126 1.3924 1.0895 1.3288 1.0913 1.3906 1.3491 1.3926 1.0896 1.3328 1.3867 1.5132 1.3909 1.0896 1.0896 1.336 1.3315 1.3361 1.3353 1.3311 1.3359 1.0898 1.4134 1.4014 1.5037 1.264 1.2765 1.5028 1.097 1.1023 1.0994 1.1024 1.097 1.0994 1.1004 1.0937 1.0922 1.3509 1.4911 1.4549 1.4016 1.4006 1.3935 1.0926 1.3938 1.0923 1.3956 1.0926 1.3953 1.0925 1.0926 1.3259 1.5021 1.0988 1.1017 1.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 44 44 45 43 43 47 46 46 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 1 1 46 42 42 58 59 59 59 61 61 62 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 59 59 59 60 60 60 60 60 60 13 32 41 41 58 41 58 58 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 45 46 46 47 58 58 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 46 59 59 58 60 60 61 62 63 62 63 63 77.7031 94.25 87.0206 95.8621 95.6482 93.6778 90.9203 101.1529 121.3032 123.3771 115.3086 118.3807 121.3659 120.2534 119.9245 118.6996 121.3759 117.8742 121.981 120.1445 122.2435 120.8069 116.949 113.5152 125.1748 120.2545 122.5589 116.2557 121.1621 118.8356 120.9625 120.2003 114.4368 125.413 119.6858 119.7321 118.8962 121.3711 122.6308 116.8227 120.546 117.9363 122.1236 119.9401 111.0449 112.2913 110.8808 107.6311 107.1531 107.6136 111.0611 112.135 110.8242 107.7048 107.2431 107.6615 117.1629 117.0617 125.6079 119.0258 124.9769 115.9973 125.5498 119.4736 114.9713 124.8114 112.6841 108.5132 109.5025 108.8129 109.8812 107.2893 108.7715 112.5431 109.4528 108.8669 107.2274 109.8293 124.042 117.4343 121.0977 121.4489 121.9888 119.9094 118.101 120.8556 120.3303 118.8115 120.6215 119.605 119.7503 120.592 119.5144 119.8914 120.1353 119.7065 120.1547 120.1841 119.7186 120.0956 119.6527 120.1851 120.1615 115.4524 109.5634 134.9782 118.8269 116.0033 125.1697 111.7173 110.2194 110.123 108.7053 108.9047 107.0413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A116 A117 A118 A119 7 13 7 13 1 1 1 1 58 32 58 32 13 7 13 7 -1 -1 -2 -2 173.3513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9531 172.4889 190.1333 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 13 13 32 32 41 41 7 7 41 41 58 58 7 41 58 7 13 32 58 13 13 32 32 41 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 44 44 45 45 43 43 58 58 43 43 47 47 46 46 49 49 46 46 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 1 1 46 46 42 42 42 58 58 58 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 59 59 59 59 59 59 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 58 58 58 58 58 58 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 46 46 46 46 47 47 47 47 58 58 58 58 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 59 59 59 59 60 60 60 60 60 60 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 30 46 59 46 59 46 59 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 47 58 47 58 48 49 48 49 1 59 1 59 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 42 60 42 60 61 62 63 61 62 63 14.7701 -177.0252 -175.3633 -7.1585 -81.8923 86.3124 -13.3983 174.4923 72.2512 -99.8582 174.1128 2.0034 76.7238 -10.5564 -111.7944 -82.4619 -159.7687 11.6105 103.2767 -99.4332 81.3271 91.627 -87.6127 -2.3041 178.4562 0.5602 -179.3854 -178.1647 1.8898 167.3657 -1.4809 -13.8121 177.3412 3.0234 -178.7118 -175.7714 2.4934 0.6887 -179.3629 -179.3651 0.5833 -1.0047 179.2082 179.0483 -0.7389 -59.681 179.7564 59.3311 120.2667 -0.296 -120.7212 0.0993 179.8106 179.8905 -0.3982 -166.3192 1.1482 13.959 -178.5736 177.7291 -1.827 -0.4523 179.9917 10.4612 -176.9383 -171.2479 1.3526 -0.7087 179.0087 178.8508 -1.4319 170.6255 -9.6329 -1.1028 178.6387 0.9513 -179.1115 -178.7589 1.1784 51.9166 172.4775 -67.1821 -128.3709 -7.81 112.5305 -0.0532 -179.9919 -179.7854 0.2759 1.6109 -178.4227 176.7505 -3.2831 179.7557 -1.1253 4.6117 -176.2693 -12.0839 108.4835 -134.7031 167.9468 -71.4858 45.3276 -6.8458 173.1216 4.7674 -174.3865 -109.3967 11.3252 133.7454 69.8126 -169.4655 -47.0453 -3.0867 177.2305 178.5444 -1.1383 -38.1911 142.4076 141.4971 -37.9042 106.8459 -74.1669 -72.849 106.1381 -179.2963 -1.0513 0.114 178.3589 179.7329 0.2804 0.3195 -179.133 -0.2333 179.0845 -178.4758 0.842 -0.6354 179.8358 178.8151 -0.7138 -0.08 179.6233 -179.3947 0.3085 0.5116 -179.1918 -179.9614 0.3353 -3.083 176.8019 177.8876 -2.2276 178.8472 -60.1841 57.6919 -1.0406 119.9281 -122.1958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00028 0.00051 0.00125 0.00168 0.00170 0.00213 0.00432 0.00572 0.00589 0.00704 0.00836 0.01013 0.01074 0.01362 0.01366 0.01601 0.01706 0.01724 0.01783 0.01808 0.01818 0.01856 0.01897 0.01953 0.01979 0.02029 0.02104 0.02239 0.02335 0.02367 0.02446 0.02475 0.02502 0.02507 0.02558 0.02649 0.02650 0.02830 0.02893 0.02941 0.03012 0.03042 0.03065 0.03120 0.03243 0.03284 0.03394 0.03849 0.04047 0.04155 0.04386 0.05083 0.05113 0.05318 0.05386 0.05478 0.05488 0.05552 0.05920 0.06221 0.07719 0.08935 0.10250 0.10712 0.10771 0.10854 0.11187 0.11284 0.11353 0.11478 0.11710 0.11914 0.11968 0.12003 0.12043 0.12047 0.12122 0.12252 0.12391 0.12531 0.12660 0.12666 0.12713 0.12929 0.13263 0.13470 0.13478 0.13791 0.13829 0.13837 0.14154 0.14221 0.14416 0.14849 0.16672 0.16766 0.17985 0.18259 0.19190 0.19212 0.19337 0.19590 0.19669 0.19710 0.19786 0.20018 0.20276 0.20757 0.21539 0.21665 0.22227 0.24055 0.24183 0.24346 0.24395 0.25481 0.26239 0.26277 0.26841 0.27092 0.28403 0.29389 0.29978 0.31341 0.31978 0.32262 0.33031 0.34180 0.34257 0.34278 0.34299 0.34557 0.34634 0.34905 0.34936 0.35019 0.35108 0.35394 0.35500 0.36326 0.36391 0.36437 0.36549 0.36582 0.36760 0.37053 0.37077 0.37131 0.37204 0.37296 0.37361 0.37629 0.38265 0.38331 0.38357 0.38919 0.39524 0.39539 0.39840 0.41374 0.42697 0.43138 0.43841 0.44121 0.45527 0.46100 0.47366 0.48915 0.49026 0.50074 0.50710 0.52009 0.52617 0.52726 0.56631 0.56752 0.56819 0.57261 0.58462 0.59141 0.65105 0.68200 0.69824 Angle between quadratic step and forces= 80.81 degrees. 1 2 0.00117698 0.00000087 0.00000072 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 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 4.04703 3.96174 3.65691 3.75853 3.81545 2.62924 2.53482 2.81194 2.63427 2.05970 2.62234 2.85832 2.63126 2.05878 2.51114 2.06217 2.62787 2.54947 2.63164 2.05895 2.51869 2.62044 2.85951 2.62847 2.05895 2.05908 2.52476 2.51612 2.52486 2.52331 2.51534 2.52453 2.05946 2.67087 2.64829 2.84158 2.38862 2.41216 2.83985 2.07311 2.08297 2.07752 2.08314 2.07300 2.07753 2.07943 2.06676 2.06386 2.55281 2.81774 2.74942 2.64859 2.64675 2.63338 2.06463 2.63384 2.06421 2.63733 2.06472 2.63666 2.06452 2.06463 2.50561 2.83859 2.07639 2.08197 2.08158 1.35617 1.64497 1.51880 1.67311 1.66938 1.63499 1.58686 1.76545 2.11714 2.15334 2.01251 2.06613 2.11823 2.09882 2.09308 2.07170 2.11841 2.05729 2.12897 2.09692 2.13355 2.10848 2.04115 1.98121 2.18471 2.09884 2.13906 2.02905 2.11468 2.07407 2.11119 2.09789 1.99730 2.18887 2.08891 2.08972 2.07513 2.11833 2.14031 2.03894 2.10392 2.05838 2.13146 2.09335 1.93810 1.95985 1.93524 1.87852 1.87017 1.87821 1.93838 1.95712 1.93425 1.87980 1.87175 1.87905 2.04488 2.04311 2.19227 2.07739 2.18126 2.02454 2.19126 2.08521 2.00663 2.17837 1.96671 1.89391 1.91118 1.89914 1.91779 1.87255 1.89842 1.96425 1.91031 1.90009 1.87147 1.91688 2.16494 2.04961 2.11355 2.11968 2.12911 2.09281 2.06125 2.10933 2.10016 2.07365 2.10524 2.08750 2.09004 2.10473 2.08592 2.09250 2.09676 2.08927 2.09709 2.09761 2.08948 2.09606 2.08833 2.09763 2.09721 2.01502 1.91224 2.35581 2.07392 2.02464 2.18462 1.94983 1.92369 1.92201 1.89727 1.90074 1.86822 3.02555 3.00115 3.01050 3.31845 0.25779 -3.08967 -3.06067 -0.12494 -1.42929 1.50644 -0.23384 3.04547 1.26102 -1.74285 3.03884 0.03497 1.33908 -0.18424 -1.95118 -1.43923 -2.78849 0.20264 1.80252 -1.73544 1.41943 1.59919 -1.52913 -0.04021 3.11465 0.00978 -3.13087 -3.10956 0.03298 2.92108 -0.02585 -0.24107 3.09519 0.05277 -3.11911 -3.06779 0.04352 0.01202 -3.13047 -3.13051 0.01018 -0.01753 3.12777 3.12498 -0.01290 -1.04163 3.13734 1.03552 2.09905 -0.00517 -2.10698 0.00173 3.13829 3.13968 -0.00695 -2.90282 0.02004 0.24363 -3.11670 3.10196 -0.03189 -0.00789 3.14145 0.18258 -3.08816 -2.98884 0.02361 -0.01237 3.12429 3.12154 -0.02499 2.97798 -0.16813 -0.01925 3.11783 0.01660 -3.12608 -3.11993 0.02057 0.90612 3.01030 -1.17255 -2.24049 -0.13631 1.96403 -0.00093 -3.14145 -3.13785 0.00482 0.02811 -3.11406 3.08488 -0.05730 3.13733 -0.01964 0.08049 -3.07648 -0.21090 1.89339 -2.35101 2.93122 -1.24766 0.79112 -0.11948 3.02154 0.08321 -3.04362 -1.90933 0.19766 2.33430 1.21846 -2.95773 -0.82109 -0.05387 3.09326 3.11619 -0.01987 -0.66656 2.48548 2.46959 -0.66155 1.86481 -1.29446 -1.27146 1.85246 -3.12931 -0.01835 0.00199 3.11295 3.13693 0.00489 0.00558 -3.12646 -0.00407 3.12561 -3.11499 0.01470 -0.01109 3.13873 3.12091 -0.01246 -0.00140 3.13502 -3.13103 0.00539 0.00893 -3.12749 -3.14092 0.00585 -0.05381 3.08577 3.10472 -0.03888 3.12147 -1.05041 1.00691 -0.01816 2.09314 -2.13272 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 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DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0646128543 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.1077916 0.0683599 0.0487402 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 698 698 698 698 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3321.00853059548 -3321.00853060 1 2.4637 3.300895400896e+03 -1.847969819883e+04 6.514786469439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526129724 LenY= 7525601922 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.4637 Using compressed storage, NAtomX= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 19433 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 189 vectors produced by pass 0 Test12= 1.61D-13 1.00D-09 XBig12= 3.86D+02 6.56D+00. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 1.61D-13 1.00D-09 XBig12= 3.51D+01 7.55D-01. 189 vectors produced by pass 2 Test12= 1.61D-13 1.00D-09 XBig12= 1.84D+00 2.46D-01. 189 vectors produced by pass 3 Test12= 1.61D-13 1.00D-09 XBig12= 3.54D-02 2.15D-02. 189 vectors produced by pass 4 Test12= 1.61D-13 1.00D-09 XBig12= 5.04D-04 1.78D-03. 189 vectors produced by pass 5 Test12= 1.61D-13 1.00D-09 XBig12= 6.92D-06 1.98D-04. 189 vectors produced by pass 6 Test12= 1.61D-13 1.00D-09 XBig12= 7.92D-08 2.18D-05. 143 vectors produced by pass 7 Test12= 1.61D-13 1.00D-09 XBig12= 7.36D-10 1.82D-06. 40 vectors produced by pass 8 Test12= 1.61D-13 1.00D-09 XBig12= 6.95D-12 2.00D-07. 3 vectors produced by pass 9 Test12= 1.61D-13 1.00D-09 XBig12= 7.28D-14 1.49D-08. 3 vectors produced by pass 10 Test12= 1.61D-13 1.00D-09 XBig12= 8.32D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1512 with 192 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 499.85 Bohr**3. 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chk=CoIII_alk_ins_T.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0646128543 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1077916 0.0683599 0.0487402 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1711 1705 1705 1705 1711 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3322.38187220825 -3322.50124469691 -0.119372488656 -3323.35648909387 -0.855244396963 -3323.35902930945 -0.002540215583 -3323.35941500693 -0.000385697479 -3323.35959482774 -0.000179820808 -3323.35966042213 -0.000065594390 -3323.35966393122 -0.000003509091 -3323.35966496072 -0.000001029501 -3323.35966536021 -0.000000399482 -3323.35966574788 -0.000000387670 -3323.35966609999 -0.000000352111 -3323.35966629353 -0.000000193546 -3323.35966639434 -0.000000100811 -3323.35966648515 -0.000000090810 -3323.35966662989 -0.000000144735 -3323.35966678019 -0.000000150305 -3323.35966691173 -0.000000131537 -3323.35966695767 -0.000000045934 -3323.35966697223 -0.000000014567 -3323.35966697571 -0.000000003475 -3323.35966697739 -0.000000001679 -3323.35966697803 -0.000000000639 -3323.35966697838 -0.000000000355 -3323.35966697853 -0.000000000148 -3323.35966697857 -0.000000000037 -3323.35966697848 0.000000000087 -3323.35966697831 0.000000000171 -3323.35966698 28 2.4592 3.312029767907e+03 -1.849560838046e+04 6.517211147680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.4592 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.01796 -0.00205 0.00108 -0.00020 0.00178 -0.00057 0.06085 0.00010 0.00008 0.00045 -0.00154 -0.00059 0.02205 0.00049 0.00005 0.00188 0.00113 0.00026 0.00011 0.00007 -0.00007 0.00003 -0.00006 -0.00027 0.00012 0.00002 0.00015 0.00030 -0.00013 0.00042 0.00046 0.03839 0.00687 0.00024 -0.00026 -0.00016 0.00384 -0.00022 -0.00008 -0.00014 0.09581 -0.00911 -0.01779 0.00234 0.00306 -0.00319 -0.00461 0.00236 0.00260 -0.00076 -0.00026 -0.00060 -0.00018 0.00066 0.00008 0.00010 -0.00016 -0.11378 -0.00006 -0.02483 0.00075 0.00143 0.00133 9.50241 -1.15299 0.60527 -0.11279 0.99937 -0.31889 9.83110 0.21852 0.17596 1.00955 -0.86429 -0.33004 3.56247 0.27469 0.10796 1.05527 0.63357 0.57429 0.25614 0.04193 -0.13996 0.06530 -0.12132 -0.14965 0.24883 0.03545 0.31872 0.16877 -0.29071 0.23340 0.25739 -11.63479 3.86264 0.54229 -0.57460 -0.35658 2.15910 -0.49695 -0.16878 -0.30713 -29.03876 -20.36598 -10.00167 5.22525 6.84616 -1.79145 -2.59313 1.32850 1.46358 -0.42848 -0.57345 -0.33577 -0.41158 0.37036 0.18897 0.23083 -0.36042 -63.95378 -0.03623 -13.95407 1.66881 3.19556 2.96233 3.39070 -0.41142 0.21598 -0.04025 0.35660 -0.11379 3.50798 0.07797 0.06279 0.36023 -0.30840 -0.11777 1.27118 0.09802 0.03852 0.37655 0.22608 0.20492 0.09140 0.01496 -0.04994 0.02330 -0.04329 -0.05340 0.08879 0.01265 0.11373 0.06022 -0.10373 0.08328 0.09184 -4.15158 1.37829 0.19350 -0.20503 -0.12724 0.77042 -0.17732 -0.06023 -0.10959 -10.36175 -7.26709 -3.56885 1.86450 2.44288 -0.63924 -0.92529 0.47404 0.52224 -0.15289 -0.20462 -0.11981 -0.14686 0.13215 0.06743 0.08237 -0.12861 -22.82030 -0.01293 -4.97916 0.59547 1.14025 1.05703 3.16966 -0.38460 0.20190 -0.03762 0.33336 -0.10637 3.27930 0.07289 0.05869 0.33675 -0.28830 -0.11009 1.18831 0.09163 0.03601 0.35200 0.21134 0.19156 0.08544 0.01399 -0.04669 0.02178 -0.04047 -0.04992 0.08300 0.01182 0.10631 0.05629 -0.09697 0.07785 0.08586 -3.88095 1.28844 0.18089 -0.19167 -0.11894 0.72020 -0.16576 -0.05630 -0.10245 -9.68629 -6.79336 -3.33620 1.74295 2.28363 -0.59756 -0.86497 0.44314 0.48820 -0.14293 -0.19128 -0.11200 -0.13729 0.12354 0.06303 0.07700 -0.12022 -21.33268 -0.01208 -4.65458 0.55665 1.06592 0.98813 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 0.863240 0.020133 0.003449 0.002017 -0.003593 -0.008938 0.003019 0.003988 -0.002158 -0.010309 0.021794 0.009796 0.067913 0.001163 0.005130 -0.003134 0.005826 -0.009365 0.000434 0.000274 0.000253 -0.000135 -0.000055 0.001894 0.002805 0.000844 0.002667 -0.000805 -0.000241 -0.011123 0.003536 0.130762 -0.007834 -0.001983 -0.003262 -0.004014 0.004990 0.001773 0.002487 0.006547 -0.092930 -0.007811 -0.043632 0.003228 -0.015427 0.024215 0.004540 -0.003176 -0.000037 0.002110 -0.000999 0.004671 0.004668 0.000291 0.000363 0.002869 0.001372 0.017849 0.048436 0.008249 0.000804 -0.002061 -0.000469 -2.127140 -0.001830 -0.001277 0.004146 0.005976 0.024646 0.052295 -0.001363 0.004659 0.021160 -0.014628 -0.002242 -0.019066 -0.004816 -0.002523 0.005717 0.002443 0.017391 0.001740 0.001065 0.000552 0.001281 0.000752 -0.000732 -0.001365 -0.000115 -0.001317 0.000957 -0.000913 -0.010845 0.000510 -0.094204 -0.007149 -0.002411 -0.002595 -0.004189 0.000435 0.001952 -0.000486 -0.002856 -0.197627 0.004122 0.044337 0.008089 0.014895 0.008236 -0.008296 0.006269 0.009685 -0.005846 -0.000601 -0.006645 -0.002122 0.005514 -0.001216 -0.001804 -0.000926 -0.275013 0.024432 -0.016321 0.002652 0.003082 0.001513 1.263900 -0.018302 -0.002172 -0.006163 -0.002383 -0.015708 -0.055313 -0.002625 -0.002500 -0.010850 -0.007165 -0.007554 -0.048846 0.003653 -0.002607 -0.002583 -0.008269 -0.008026 -0.002174 -0.001339 -0.000806 -0.001145 -0.000697 -0.001162 -0.001440 -0.000729 -0.001350 -0.000152 0.001154 0.021968 -0.004047 -0.036559 0.014983 0.004394 0.005857 0.008202 -0.005425 -0.003725 -0.002001 -0.003691 0.290557 0.003690 -0.000705 -0.011318 0.000532 -0.032451 0.003756 -0.003093 -0.009648 0.003736 0.001600 0.001974 -0.002545 -0.005806 0.000852 -0.001065 -0.000447 0.257164 -0.072869 0.008072 -0.003455 -0.001021 -0.001044 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 1.490864 -0.014385 -0.007107 -0.004461 -0.005516 -0.005861 -0.097732 -0.002947 -0.001473 0.003133 0.001690 0.001789 0.055829 0.003328 -0.000007 0.017827 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2.21568 2.21918 2.22669 2.23904 2.24160 2.24883 2.25778 2.25961 2.26406 2.27456 2.27850 2.28240 2.29014 2.29753 2.30509 2.30792 2.31188 2.31572 2.32740 2.34243 2.34541 2.35389 2.36119 2.36536 2.36823 2.37419 2.38261 2.38653 2.39215 2.40392 2.41171 2.41424 2.41605 2.42446 2.42900 2.43032 2.43395 2.44117 2.44607 2.44987 2.45816 2.46044 2.46245 2.47302 2.47809 2.48813 2.49775 2.49948 2.50593 2.51010 2.51615 2.52290 2.53252 2.53717 2.54478 2.55353 2.56161 2.56815 2.57879 2.58041 2.58431 2.58950 2.59486 2.60366 2.61056 2.61222 2.62868 2.63472 2.63691 2.64294 2.64869 2.65366 2.65541 2.65923 2.66386 2.66736 2.68775 2.69415 2.70165 2.71271 2.71416 2.71862 2.72556 2.72951 2.73095 2.74073 2.74486 2.75265 2.75579 2.75819 2.76493 2.76736 2.76920 2.77488 2.78224 2.78683 2.78886 2.79732 2.79884 2.80646 2.81116 2.81841 2.82149 2.82256 2.83241 2.83973 2.84452 2.84649 2.85178 2.85427 2.85847 2.86170 2.86873 2.87155 2.87474 2.87866 2.88081 2.88574 2.88840 2.89081 2.89546 2.90194 2.90586 2.90770 2.90907 2.91305 2.91819 2.92117 2.92432 2.92966 2.93318 2.93582 2.94031 2.94474 2.94837 2.95057 2.95640 2.95863 2.96256 2.96472 2.96821 2.97628 2.97849 2.98353 2.98667 2.98942 2.99401 3.00319 3.00713 3.01104 3.01196 3.01472 3.01765 3.01960 3.02693 3.03099 3.03339 3.03431 3.04029 3.04162 3.04245 3.05110 3.05603 3.05727 3.06023 3.06415 3.06549 3.06774 3.07205 3.07317 3.08167 3.08491 3.09004 3.09256 3.10022 3.10289 3.10743 3.10789 3.11154 3.11409 3.11518 3.11792 3.12100 3.12297 3.12740 3.12879 3.13281 3.13877 3.13988 3.15092 3.15234 3.15592 3.15957 3.16390 3.16687 3.16872 3.17199 3.17480 3.17773 3.18230 3.18524 3.19025 3.19280 3.19437 3.20217 3.20282 3.20442 3.20888 3.21002 3.21501 3.21765 3.22147 3.22324 3.22605 3.23054 3.23684 3.23938 3.24253 3.24666 3.24929 3.25087 3.25489 3.25935 3.26478 3.26811 3.27042 3.27582 3.27603 3.28003 3.28097 3.28719 3.29087 3.29635 3.29779 3.30470 3.30505 3.31113 3.31223 3.31393 3.31726 3.32129 3.32538 3.32761 3.32843 3.33325 3.33990 3.34129 3.34220 3.34386 3.34789 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7.04876 7.05382 7.05468 7.05599 7.08394 7.09419 7.13103 7.13174 7.16180 7.16862 7.21419 7.21585 7.28616 7.30190 7.33113 7.39819 7.43768 7.43863 7.45160 7.45514 7.51257 7.52106 7.58656 7.59156 7.67262 7.67501 7.70753 7.71129 8.35325 8.35509 8.38523 8.38651 8.39356 8.39482 8.53413 8.53537 8.55911 8.56898 8.64931 8.65771 8.76393 8.76580 8.84302 8.84520 8.86864 8.87389 8.97058 8.97546 9.02486 9.02863 9.06318 9.06384 9.07935 9.08107 9.17135 9.17510 9.23386 9.23838 10.07604 10.07807 10.08280 10.09020 10.09233 10.11013 10.12910 10.13521 10.15910 10.63788 10.71170 10.71985 10.77269 10.85566 10.93832 10.97520 22.84006 22.88316 22.95709 22.99967 23.00443 23.06410 23.11422 23.20370 23.22438 23.24129 23.24914 23.25968 23.31631 23.32416 23.34461 23.36879 23.38954 23.40931 23.42579 23.55965 23.57655 23.65298 23.71439 23.72357 23.73524 23.74352 23.81298 24.18440 32.92083 33.05674 44.41614 44.48418 57.23042 57.24346 57.33912 57.36065 57.47678 57.51946 4.6915 -1.3588 -1.6562 5.1575 -201.2731 -193.3669 -207.6404 9.5221 4.3173 7.2858 -0.5129 7.3932 -6.8803 9.5221 4.3173 7.2858 -356.7680 19.0764 -185.3550 -112.6424 95.8160 -59.0011 -106.7183 10.0567 -109.7831 24.0641 -14214.0351 -8594.4882 -2901.9999 1165.0882 -1423.6132 1168.1584 -84.9202 -1326.2521 -74.2497 -4128.4370 -2809.2427 -1962.9409 119.8527 -567.9609 276.7720 GINC-NODO01 AIMARA 2024-09-20T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3323.359667 S2=2.459188 S2-1=0. S2A=2.016949 RMSD=2.324e-09 Dipole=0.7296824,-0.4132873,-1.230568 Quadrupole=-0.3813509,5.496658,-5.115307,7.0794806,3.2098283,5.4168231 PG=C01 [X(C28H24Co1F6N2O2)] 0 1.5510078684 -0.3455910514 -0.3429701689 0 -0.9942716893 1.1375164857 -0.3402157465 0 -1.915374643 2.1626232291 -0.1490606793 0 -1.4505715957 3.4767571257 -0.1338467644 0 -0.1001974549 3.7356311798 -0.3212868329 0 0.7523693064 2.6492164844 -0.4991032243 0 0.3129027168 1.3951558854 -0.4957399898 0 -2.9764053793 1.9538118064 -0.0127078215 0 0.2973326048 4.7499519749 -0.3283520294 0 1.8223756685 2.7978778363 -0.6534489541 0 -1.3727027308 -0.2996177333 -0.4152489899 0 -2.6940998237 -0.7293988296 -0.3605080276 0 -0.3597370125 -1.1758494944 -0.5772419913 0 -2.9636141658 -2.0899221288 -0.485763385 0 -3.5096657673 -0.0189089411 -0.2294471009 0 -0.6259866876 -2.4745930966 -0.7144245295 0 -1.9200812134 -2.9830494975 -0.6761128405 0 0.2252711913 -3.1377193915 -0.8652458599 0 -2.0875285966 -4.0533578792 -0.7930504247 0 -2.4435947893 4.5959136932 0.0880117102 0 -3.3838771997 4.5981805956 -0.8611354675 0 -1.8632849199 5.7942643428 0.0836605254 0 -3.0677777238 4.4532250702 1.2606981825 0 -4.3990727616 -2.5615694914 -0.4036901916 0 -5.1775727792 -1.8783475073 -1.2463736766 0 -4.5199732586 -3.8539481751 -0.6984044694 0 -4.8895863236 -2.3785170281 0.8253678377 0 3.2497172548 1.4017087297 1.7758703967 0 3.8077911146 2.026247741 2.4731543746 0 2.1636783138 0.6631982748 2.2980895216 0 3.7301501459 1.3273282015 0.4614816294 0 3.2079928875 0.6443013909 -0.4820095328 0 1.8186192235 0.8044263499 3.7548319821 0 2.5963604958 1.3273493545 4.3250710991 0 0.8760782585 1.3698233058 3.8380329844 0 1.6422541654 -0.1903526017 4.1883544484 0 4.9503701212 2.1145572265 0.0745847577 0 4.6447834186 2.938003553 -0.591549172 0 5.471952345 2.5356757001 0.942909628 0 5.6353667143 1.4712773877 -0.4960356993 0 1.4367200794 -0.126496181 1.6305463356 0 2.2326347931 -1.7805505655 -2.5284071925 0 2.3088232351 -3.7804201624 1.2498926936 0 2.6258484608 -4.2685580514 2.1758288613 0 1.4710074159 -4.2247159208 0.7081752895 0 2.9521894221 -2.6891237636 0.7807900845 0 4.0765822167 -2.0538228227 1.5260847176 0 4.0490994594 -1.9581279445 2.9241169301 0 5.1763813553 -1.5296991975 0.8351289846 0 5.095826085 -1.3503690204 3.6147042234 0 3.1851754541 -2.3384463353 3.4742755529 0 6.2277824639 -0.9297452456 1.5259250708 0 5.2030277446 -1.5853178034 -0.2554639505 0 6.1885317515 -0.8333098368 2.9172937795 0 5.0519588403 -1.27052217 4.7035031388 0 7.079941406 -0.5280141927 0.9727616761 0 7.0067414321 -0.3511727671 3.4574356717 0 2.5470460033 -2.0961405954 -0.4845370807 0 2.6885003805 -2.4244776923 -1.7613398776 0 3.4356231847 -3.6249337608 -2.2683622986 0 3.8778985488 -4.2053714434 -1.4469038155 0 2.7596683554 -4.2805332782 -2.8402744506 0 4.2373876125 -3.3101413273 -2.9549738522 Gaussian 16 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.551,-.3456,-.343;-.9943,1.1375,-.3402;-1.9154,2.1626,-.1491;-1.4506,3.4768,-.1338;-.1002,3.7356,-.3213;.7524,2.6492,-.4991;.3129,1.3952,-.4957;-2.9764,1.9538,-.0127;.2973,4.75,-.3284;1.8224,2.7979,-.6534;-1.3727,-.2996,-.4152;-2.6941,-.7294,-.3605;-.3597,-1.1758,-.5772;-2.9636,-2.0899,-.4858;-3.5097,-.0189,-.2294;-.626,-2.4746,-.7144;-1.9201,-2.983,-.6761;.2253,-3.1377,-.8652;-2.0875,-4.0534,-.7931;-2.4436,4.5959,.088;-3.3839,4.5982,-.8611;-1.8633,5.7943,.0837;-3.0678,4.4532,1.2607;-4.3991,-2.5616,-.4037;-5.1776,-1.8783,-1.2464;-4.52,-3.8539,-.6984;-4.8896,-2.3785,.8254;3.2497,1.4017,1.7759;3.8078,2.0262,2.4732;2.1637,.6632,2.2981;3.7302,1.3273,.4615;3.208,.6443,-.482;1.8186,.8044,3.7548;2.5964,1.3273,4.3251;.8761,1.3698,3.838;1.6423,-.1904,4.1884;4.9504,2.1146,.0746;4.6448,2.938,-.5915;5.472,2.5357,.9429;5.6354,1.4713,-.496;1.4367,-.1265,1.6305;2.2326,-1.7806,-2.5284;2.3088,-3.7804,1.2499;2.6258,-4.2686,2.1758;1.471,-4.2247,.7082;2.9522,-2.6891,.7808;4.0766,-2.0538,1.5261;4.0491,-1.9581,2.9241;5.1764,-1.5297,.8351;5.0958,-1.3504,3.6147;3.1852,-2.3384,3.4743;6.2278,-.9297,1.5259;5.203,-1.5853,-.2555;6.1885,-.8333,2.9173;5.052,-1.2705,4.7035;7.0799,-.528,.9728;7.0067,-.3512,3.4574;2.547,-2.0961,-.4845;2.6885,-2.4245,-1.7613;3.4356,-3.6249,-2.2684;3.8779,-4.2054,-1.4469;2.7597,-4.2805,-2.8403;4.2374,-3.3101,-2.955;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 chk=CoIII_alk_ins_T.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1077916 0.0683599 0.0487402 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1711 1705 1705 1705 1711 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3323.57219623826 -3323.60069153107 -0.028495292811 -3323.60406921279 -0.003377681715 -3323.16088383400 0.443185378784 -3323.59231317484 -0.431429340835 -3323.62762708516 -0.035313910324 -3323.63087816659 -0.003251081426 -3323.63096393452 -0.000085767931 -3323.63100677767 -0.000042843154 -3323.63103245417 -0.000025676494 -3323.63105760594 -0.000025151776 -3323.63101913708 0.000038468863 -3323.63096785135 0.000051285734 -3323.63094238691 0.000025464435 -3323.63094346016 -0.000001073249 -3323.63094506372 -0.000001603557 -3323.63094705249 -0.000001988770 -3323.63094753608 -0.000000483591 -3323.63094782611 -0.000000290026 -3323.63094825848 -0.000000432372 -3323.63094881228 -0.000000553801 -3323.63094944087 -0.000000628587 -3323.63095010824 -0.000000667371 -3323.63095110231 -0.000000994072 -3323.63095155178 -0.000000449474 -3323.63095162816 -0.000000076380 -3323.63095163595 -0.000000007790 -3323.63095163848 -0.000000002527 -3323.63095163889 -0.000000000407 -3323.63095163895 -0.000000000066 -3323.63095163905 -0.000000000098 -3323.63095163923 -0.000000000182 -3323.63095164 33 2.2539 3.313929873314e+03 -1.849787964148e+04 6.517246405773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.2539 -3323.63095163905 -3323.63095164 2.2539 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.45755 -0.00284 0.00152 -0.00089 0.00192 -0.00163 0.04652 0.00002 0.00006 0.00042 -0.00069 -0.00095 0.01285 0.00113 0.00000 0.00180 0.00044 0.00010 0.00012 0.00028 -0.00017 0.00004 -0.00015 -0.00036 0.00011 0.00000 0.00013 0.00546 -0.00054 -0.00505 -0.00368 0.04352 0.01142 0.00039 -0.00062 -0.00044 0.00572 -0.00058 -0.00020 -0.00040 0.10639 -0.00685 -0.02795 0.00242 0.00295 0.00147 -0.00281 0.00191 0.00197 -0.00053 -0.00020 -0.00056 -0.00014 0.00082 0.00005 0.00007 -0.00012 -0.10932 0.00957 -0.01863 0.00041 0.00098 0.00072 242.02456 -1.59661 0.85577 -0.50004 1.07763 -0.91762 7.51588 0.05312 0.14056 0.94443 -0.38741 -0.53511 2.07562 0.63441 0.00635 1.01193 0.24511 0.21351 0.26425 0.15470 -0.36416 0.07774 -0.32592 -0.20079 0.24031 0.00811 0.27139 3.07069 -1.20643 -2.83851 -2.07128 -13.19166 6.41756 0.87622 -1.38756 -0.98767 3.21460 -1.29423 -0.44518 -0.90421 -32.24772 -15.30305 -15.71285 5.41743 6.59058 0.82507 -1.57680 1.07098 1.10494 -0.29523 -0.43881 -0.31633 -0.32340 0.46092 0.11888 0.16263 -0.27577 -61.44664 5.37939 -10.47184 0.92630 2.19028 1.60296 86.36038 -0.56971 0.30536 -0.17843 0.38453 -0.32743 2.68185 0.01895 0.05016 0.33699 -0.13824 -0.19094 0.74063 0.22637 0.00227 0.36108 0.08746 0.07618 0.09429 0.05520 -0.12994 0.02774 -0.11630 -0.07165 0.08575 0.00289 0.09684 1.09570 -0.43049 -1.01285 -0.73908 -4.70711 2.28994 0.31266 -0.49512 -0.35242 1.14705 -0.46182 -0.15885 -0.32264 -11.50679 -5.46051 -5.60674 1.93307 2.35168 0.29440 -0.56264 0.38215 0.39427 -0.10534 -0.15658 -0.11287 -0.11540 0.16447 0.04242 0.05803 -0.09840 -21.92569 1.91950 -3.73661 0.33053 0.78154 0.57198 80.73070 -0.53257 0.28545 -0.16680 0.35946 -0.30609 2.50703 0.01772 0.04689 0.31503 -0.12923 -0.17849 0.69235 0.21162 0.00212 0.33754 0.08176 0.07122 0.08814 0.05160 -0.12147 0.02593 -0.10872 -0.06698 0.08016 0.00271 0.09053 1.02427 -0.40242 -0.94683 -0.69090 -4.40026 2.14067 0.29228 -0.46284 -0.32945 1.07228 -0.43171 -0.14850 -0.30161 -10.75668 -5.10455 -5.24124 1.80706 2.19838 0.27521 -0.52596 0.35724 0.36857 -0.09848 -0.14637 -0.10552 -0.10788 0.15375 0.03966 0.05425 -0.09199 -20.49639 1.79437 -3.49303 0.30898 0.73060 0.53469 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 0.758911 0.018347 0.002446 0.003520 -0.004074 -0.006765 -0.001771 0.003796 -0.002102 -0.009914 0.019501 0.008893 0.051422 0.000751 0.004802 -0.001755 0.005432 -0.007624 0.000632 0.000304 -0.000299 -0.000063 -0.000397 0.001869 0.002996 0.000812 0.002895 -0.004565 -0.000428 -0.010454 0.003285 0.117309 -0.010306 -0.001862 -0.002930 -0.004469 0.005180 0.001459 0.002406 0.006359 -0.057131 -0.009160 -0.035895 0.002440 -0.013501 0.013188 0.003613 -0.002002 0.002620 0.001409 -0.001219 0.004126 0.005825 0.001186 0.000206 0.002957 0.001317 0.015005 0.024782 0.005049 0.000510 -0.002122 -0.000465 -2.538159 0.000247 -0.001980 0.005513 0.004641 0.023378 0.041972 -0.001369 0.004399 0.019797 -0.014806 -0.002060 -0.013842 -0.005092 -0.002368 0.003520 0.002079 0.015701 0.001478 0.001061 0.000740 0.001250 0.000921 -0.000741 -0.001474 -0.000143 -0.001421 0.015606 -0.000459 -0.016043 -0.008761 -0.082469 -0.009638 -0.002617 -0.002594 -0.003958 0.000395 0.002120 -0.000450 -0.002688 -0.251735 0.002363 0.039708 0.007072 0.013528 0.007675 -0.004375 0.002963 0.003898 -0.003638 -0.000608 -0.004534 -0.002445 0.001968 -0.001195 -0.001755 -0.001016 -0.170813 0.020051 -0.009553 0.002949 0.002924 0.001244 1.779248 -0.018594 -0.000466 -0.009033 -0.000567 -0.016614 -0.040201 -0.002427 -0.002297 -0.009883 -0.004695 -0.006833 -0.037580 0.004341 -0.002434 -0.001765 -0.007510 -0.008078 -0.002110 -0.001365 -0.000440 -0.001187 -0.000524 -0.001128 -0.001523 -0.000668 -0.001474 -0.011041 0.000887 0.026497 0.005476 -0.034840 0.019945 0.004480 0.005524 0.008428 -0.005574 -0.003579 -0.001956 -0.003671 0.308865 0.006797 -0.003813 -0.009512 -0.000028 -0.020863 0.000762 -0.000961 -0.006518 0.002229 0.001828 0.000408 -0.003380 -0.003154 0.000989 -0.001202 -0.000301 0.155808 -0.044833 0.004504 -0.003459 -0.000802 -0.000780 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 1.449656 -0.014444 -0.006536 -0.003999 -0.004750 -0.006177 -0.075819 -0.002777 -0.001401 0.002333 0.002142 0.001498 0.046320 0.002994 -0.000067 0.016652 0.005963 0.008529 0.003171 -0.001814 -0.000817 -0.001266 -0.000996 0.001347 0.000486 0.001270 0.001185 -0.009313 0.004543 0.026245 0.036652 0.041077 -0.000312 0.001211 -0.001330 0.000492 0.009653 0.005544 0.003786 0.003764 -0.057819 -0.008150 0.091256 0.007342 -0.005216 -0.043370 -0.005409 -0.007379 -0.007946 0.000530 -0.002553 0.000672 -0.006594 -0.004762 -0.000518 -0.000595 -0.000140 0.139813 0.028267 0.017428 -0.000829 -0.002825 -0.003684 0.618564 -0.004094 0.001050 -0.001513 0.000744 -0.000739 -0.004732 -0.000429 0.000029 -0.000101 -0.000018 0.000251 0.002417 0.001523 -0.000112 0.002072 0.000941 0.000300 0.000194 -0.000222 0.000073 -0.000108 0.000076 -0.000034 0.000219 0.000040 -0.000996 0.008557 0.006451 0.007274 0.003139 -0.028661 -0.003466 0.001894 -0.001896 0.000165 -0.000850 -0.000348 0.001608 -0.000672 -0.154578 -0.009913 0.109716 -0.001600 -0.005099 -0.036109 0.003909 0.006298 0.002772 0.002534 0.001737 0.002131 0.000270 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2.10397 2.10957 2.11287 2.11538 2.11608 2.11882 2.12495 2.12777 2.13832 2.14229 2.14581 2.15195 2.15829 2.15859 2.17336 2.17624 2.19009 2.19165 2.19597 2.20259 2.21073 2.21292 2.21469 2.22077 2.22774 2.23816 2.24463 2.25146 2.25264 2.26147 2.27709 2.27986 2.28427 2.29215 2.30171 2.30449 2.30983 2.31517 2.32133 2.32265 2.33391 2.34161 2.34369 2.34831 2.35470 2.35832 2.36050 2.36545 2.37558 2.37939 2.38416 2.38904 2.39559 2.39851 2.40991 2.41280 2.42232 2.42819 2.43578 2.44020 2.44267 2.45104 2.45730 2.46561 2.46614 2.47478 2.48221 2.49611 2.50234 2.51255 2.51365 2.51850 2.52319 2.52863 2.53515 2.53668 2.54439 2.55203 2.55583 2.56456 2.56647 2.56966 2.57675 2.58016 2.58932 2.59099 2.59719 2.61510 2.62408 2.64231 2.64765 2.65291 2.65727 2.66241 2.66680 2.67332 2.67996 2.68741 2.69643 2.69677 2.70196 2.70396 2.71346 2.71788 2.72061 2.72679 2.73359 2.73552 2.73785 2.74123 2.75057 2.75472 2.75756 2.75974 2.76548 2.76942 2.77878 2.78213 2.78467 2.79060 2.79218 2.79407 2.79687 2.79911 2.80294 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57.39033 57.48677 57.50841 57.62535 57.66836 4.3770 -0.2675 -1.2719 4.5659 -199.2521 -194.9366 -207.1052 10.6927 5.6163 6.8122 1.1792 5.4947 -6.6739 10.6927 5.6163 6.8122 -358.6750 36.8444 -188.7834 -118.8439 91.7387 -55.1935 -113.7776 15.1064 -107.4569 20.4758 -14129.4408 -8593.6334 -2911.9668 1129.8635 -1400.2953 1167.4680 -81.8227 -1335.3740 -72.7328 -4078.4659 -2805.9034 -1953.3905 92.1546 -553.1749 281.6056 GINC-NODO01 AIMARA 2024-09-20T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3323.6309516 S2=2.253887 S2-1=0. S2A=2.008362 RMSD=1.218e-09 Dipole=0.605953,0.0160522,-1.0793749 Quadrupole=0.8766995,4.0851774,-4.9618769,7.9497294,4.1755683,5.0647342 PG=C01 [X(C28H24Co1F6N2O2)] 0 1.5510078684 -0.3455910514 -0.3429701689 0 -0.9942716893 1.1375164857 -0.3402157465 0 -1.915374643 2.1626232291 -0.1490606793 0 -1.4505715957 3.4767571257 -0.1338467644 0 -0.1001974549 3.7356311798 -0.3212868329 0 0.7523693064 2.6492164844 -0.4991032243 0 0.3129027168 1.3951558854 -0.4957399898 0 -2.9764053793 1.9538118064 -0.0127078215 0 0.2973326048 4.7499519749 -0.3283520294 0 1.8223756685 2.7978778363 -0.6534489541 0 -1.3727027308 -0.2996177333 -0.4152489899 0 -2.6940998237 -0.7293988296 -0.3605080276 0 -0.3597370125 -1.1758494944 -0.5772419913 0 -2.9636141658 -2.0899221288 -0.485763385 0 -3.5096657673 -0.0189089411 -0.2294471009 0 -0.6259866876 -2.4745930966 -0.7144245295 0 -1.9200812134 -2.9830494975 -0.6761128405 0 0.2252711913 -3.1377193915 -0.8652458599 0 -2.0875285966 -4.0533578792 -0.7930504247 0 -2.4435947893 4.5959136932 0.0880117102 0 -3.3838771997 4.5981805956 -0.8611354675 0 -1.8632849199 5.7942643428 0.0836605254 0 -3.0677777238 4.4532250702 1.2606981825 0 -4.3990727616 -2.5615694914 -0.4036901916 0 -5.1775727792 -1.8783475073 -1.2463736766 0 -4.5199732586 -3.8539481751 -0.6984044694 0 -4.8895863236 -2.3785170281 0.8253678377 0 3.2497172548 1.4017087297 1.7758703967 0 3.8077911146 2.026247741 2.4731543746 0 2.1636783138 0.6631982748 2.2980895216 0 3.7301501459 1.3273282015 0.4614816294 0 3.2079928875 0.6443013909 -0.4820095328 0 1.8186192235 0.8044263499 3.7548319821 0 2.5963604958 1.3273493545 4.3250710991 0 0.8760782585 1.3698233058 3.8380329844 0 1.6422541654 -0.1903526017 4.1883544484 0 4.9503701212 2.1145572265 0.0745847577 0 4.6447834186 2.938003553 -0.591549172 0 5.471952345 2.5356757001 0.942909628 0 5.6353667143 1.4712773877 -0.4960356993 0 1.4367200794 -0.126496181 1.6305463356 0 2.2326347931 -1.7805505655 -2.5284071925 0 2.3088232351 -3.7804201624 1.2498926936 0 2.6258484608 -4.2685580514 2.1758288613 0 1.4710074159 -4.2247159208 0.7081752895 0 2.9521894221 -2.6891237636 0.7807900845 0 4.0765822167 -2.0538228227 1.5260847176 0 4.0490994594 -1.9581279445 2.9241169301 0 5.1763813553 -1.5296991975 0.8351289846 0 5.095826085 -1.3503690204 3.6147042234 0 3.1851754541 -2.3384463353 3.4742755529 0 6.2277824639 -0.9297452456 1.5259250708 0 5.2030277446 -1.5853178034 -0.2554639505 0 6.1885317515 -0.8333098368 2.9172937795 0 5.0519588403 -1.27052217 4.7035031388 0 7.079941406 -0.5280141927 0.9727616761 0 7.0067414321 -0.3511727671 3.4574356717 0 2.5470460033 -2.0961405954 -0.4845370807 0 2.6885003805 -2.4244776923 -1.7613398776 0 3.4356231847 -3.6249337608 -2.2683622986 0 3.8778985488 -4.2053714434 -1.4469038155 0 2.7596683554 -4.2805332782 -2.8402744506 0 4.2373876125 -3.3101413273 -2.9549738522 Gaussian 16 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.551,-.3456,-.343;-.9943,1.1375,-.3402;-1.9154,2.1626,-.1491;-1.4506,3.4768,-.1338;-.1002,3.7356,-.3213;.7524,2.6492,-.4991;.3129,1.3952,-.4957;-2.9764,1.9538,-.0127;.2973,4.75,-.3284;1.8224,2.7979,-.6534;-1.3727,-.2996,-.4152;-2.6941,-.7294,-.3605;-.3597,-1.1758,-.5772;-2.9636,-2.0899,-.4858;-3.5097,-.0189,-.2294;-.626,-2.4746,-.7144;-1.9201,-2.983,-.6761;.2253,-3.1377,-.8652;-2.0875,-4.0534,-.7931;-2.4436,4.5959,.088;-3.3839,4.5982,-.8611;-1.8633,5.7943,.0837;-3.0678,4.4532,1.2607;-4.3991,-2.5616,-.4037;-5.1776,-1.8783,-1.2464;-4.52,-3.8539,-.6984;-4.8896,-2.3785,.8254;3.2497,1.4017,1.7759;3.8078,2.0262,2.4732;2.1637,.6632,2.2981;3.7302,1.3273,.4615;3.208,.6443,-.482;1.8186,.8044,3.7548;2.5964,1.3273,4.3251;.8761,1.3698,3.838;1.6423,-.1904,4.1884;4.9504,2.1146,.0746;4.6448,2.938,-.5915;5.472,2.5357,.9429;5.6354,1.4713,-.496;1.4367,-.1265,1.6305;2.2326,-1.7806,-2.5284;2.3088,-3.7804,1.2499;2.6258,-4.2686,2.1758;1.471,-4.2247,.7082;2.9522,-2.6891,.7808;4.0766,-2.0538,1.5261;4.0491,-1.9581,2.9241;5.1764,-1.5297,.8351;5.0958,-1.3504,3.6147;3.1852,-2.3384,3.4743;6.2278,-.9297,1.5259;5.203,-1.5853,-.2555;6.1885,-.8333,2.9173;5.052,-1.2705,4.7035;7.0799,-.528,.9728;7.0067,-.3512,3.4574;2.547,-2.0961,-.4845;2.6885,-2.4245,-1.7613;3.4356,-3.6249,-2.2684;3.8779,-4.2054,-1.4469;2.7597,-4.2805,-2.8403;4.2374,-3.3101,-2.955;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 chk=CoIII_alk_ins_T.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1077916 0.0683599 0.0487402 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1711 1705 1705 1705 1711 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3322.65545404300 -3322.70939210842 -0.053938065425 -3322.69851051466 0.010881593761 -3322.71272388668 -0.014213372015 -3322.71392496502 -0.001201078340 -3322.71436783324 -0.000442868224 -3322.71476621263 -0.000398379393 -3322.71529811649 -0.000531903852 -3322.71567073543 -0.000372618942 -3322.71583536560 -0.000164630173 -3322.71575125055 0.000084115051 -3322.71494984923 0.000801401315 -3322.71534304875 -0.000393199518 -3322.71402039203 0.001322656718 -3322.71403352411 -0.000013132078 -3322.71283971192 0.001193812194 -3322.71280909139 0.000030620533 -3322.71226800937 0.000541082016 -3322.71256604201 -0.000298032636 -3322.71271291927 -0.000146877267 -3322.71264252298 0.000070396298 -3322.71256519128 0.000077331699 -3322.71257261659 -0.000007425316 -3322.71254309326 0.000029523337 -3322.71253356524 0.000009528018 -3322.71248197282 0.000051592421 -3322.71246653009 0.000015442731 -3322.71247122809 -0.000004698006 -3322.71246141390 0.000009814194 -3322.71245739381 0.000004020088 -3322.71245370480 0.000003689004 -3322.71243105418 0.000022650628 -3322.71243105 33 2.4198 3.311800359466e+03 -1.849577210512e+04 6.518186903849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.4198 -3322.71243338804 -3322.71251766728 -3322.71262293061 -3322.71262957457 -3322.71262957643 -0.000084279243 -0.000105263336 -0.000006643952 -0.000000001863 -3322.71262958 2.4284 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.77813 -0.00326 0.00143 -0.00058 0.00236 -0.00102 0.06481 0.00009 0.00010 0.00066 -0.00202 -0.00052 0.02363 0.00040 0.00002 0.00107 0.00111 0.00025 0.00012 0.00020 -0.00014 0.00004 -0.00011 -0.00017 0.00004 0.00002 0.00003 0.00167 -0.00042 -0.00313 -0.00342 0.03810 0.00844 0.00030 -0.00043 -0.00026 0.00433 -0.00035 -0.00014 -0.00022 0.10178 -0.00982 -0.03208 0.00331 0.00399 0.00229 -0.00469 0.00247 0.00262 -0.00093 -0.00035 -0.00092 -0.00028 0.00114 0.00009 0.00012 -0.00020 -0.12991 0.01491 -0.02195 0.00066 0.00209 0.00200 411.59932 -1.83450 0.80154 -0.32451 1.32592 -0.57103 10.47031 0.20488 0.21317 1.47573 -1.13513 -0.29273 3.81817 0.22344 0.05409 0.60256 0.62324 0.55031 0.25716 0.11480 -0.28681 0.09020 -0.24119 -0.09647 0.07815 0.04847 0.05723 0.93812 -0.93657 -1.75979 -1.91960 -11.54811 4.74540 0.66598 -0.95342 -0.57639 2.43508 -0.79302 -0.32255 -0.50084 -30.84796 -21.95412 -18.03252 7.39024 8.92117 1.28958 -2.63652 1.38746 1.47071 -0.52163 -0.77307 -0.51704 -0.63578 0.64167 0.20890 0.27079 -0.43920 -73.02283 8.38337 -12.33884 1.46411 4.66898 4.46097 146.86887 -0.65460 0.28601 -0.11579 0.47312 -0.20376 3.73607 0.07311 0.07606 0.52658 -0.40504 -0.10445 1.36242 0.07973 0.01930 0.21501 0.22239 0.19636 0.09176 0.04096 -0.10234 0.03219 -0.08606 -0.03442 0.02789 0.01730 0.02042 0.33474 -0.33419 -0.62794 -0.68496 -4.12065 1.69328 0.23764 -0.34020 -0.20567 0.86890 -0.28297 -0.11509 -0.17871 -11.00732 -7.83378 -6.43445 2.63702 3.18330 0.46015 -0.94078 0.49508 0.52479 -0.18613 -0.27585 -0.18449 -0.22686 0.22896 0.07454 0.09662 -0.15672 -26.05636 2.99140 -4.40281 0.52243 1.66601 1.59179 137.29476 -0.61192 0.26737 -0.10824 0.44228 -0.19047 3.49252 0.06834 0.07111 0.49225 -0.37864 -0.09764 1.27360 0.07453 0.01804 0.20099 0.20789 0.18356 0.08578 0.03829 -0.09567 0.03009 -0.08045 -0.03218 0.02607 0.01617 0.01909 0.31292 -0.31241 -0.58700 -0.64031 -3.85204 1.58289 0.22215 -0.31803 -0.19226 0.81226 -0.26452 -0.10759 -0.16706 -10.28977 -7.32311 -6.01500 2.46512 2.97578 0.43016 -0.87945 0.46281 0.49058 -0.17400 -0.25787 -0.17247 -0.21207 0.21404 0.06968 0.09032 -0.14650 -24.35779 2.79639 -4.11579 0.48837 1.55741 1.48802 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 1.248306 0.021215 0.002952 0.003272 -0.004223 -0.008149 0.001843 0.004061 -0.002217 -0.010335 0.022403 0.008427 0.059693 0.003046 0.005058 -0.001642 0.004685 -0.008953 0.000406 0.000304 -0.000043 -0.000091 -0.000223 0.001854 0.002200 0.000953 0.001902 -0.001286 -0.000280 -0.011309 0.004543 0.142942 -0.008367 -0.001984 -0.003096 -0.004104 0.004809 0.001659 0.002445 0.006449 -0.099225 -0.008750 -0.045874 0.005070 -0.016592 0.020026 0.003879 -0.003318 0.000460 0.002065 -0.000944 0.004558 0.004837 0.000541 0.000362 0.002838 0.001402 0.002457 0.064166 0.007808 0.000804 -0.002226 -0.000462 -1.452441 -0.000683 -0.002036 0.005423 0.005539 0.026586 0.051812 -0.001460 0.004726 0.021044 -0.012048 -0.003005 -0.018334 -0.002788 -0.002539 0.008038 0.001674 0.017259 0.001715 0.001073 0.000655 0.001292 0.000824 -0.000669 -0.001048 -0.000109 -0.000860 0.005403 -0.000703 -0.013560 -0.004487 -0.082271 -0.007991 -0.002473 -0.002599 -0.004064 0.000334 0.002028 -0.000469 -0.002736 -0.196378 0.003588 0.046930 0.008586 0.015312 0.003162 -0.007236 0.006434 0.009041 -0.005710 -0.000588 -0.006799 -0.002296 0.005015 -0.001163 -0.001777 -0.000983 -0.246373 0.016728 -0.013527 0.003160 0.003406 0.001613 0.204134 -0.020532 -0.000915 -0.008694 -0.001315 -0.018437 -0.053655 -0.002601 -0.002510 -0.010709 -0.010355 -0.005422 -0.041359 -0.000259 -0.002518 -0.006395 -0.006359 -0.008305 -0.002121 -0.001377 -0.000612 -0.001201 -0.000601 -0.001185 -0.001152 -0.000845 -0.001042 -0.004117 0.000984 0.024869 -0.000056 -0.060671 0.016357 0.004457 0.005695 0.008168 -0.005143 -0.003686 -0.001976 -0.003713 0.295604 0.005161 -0.001056 -0.013656 0.001279 -0.023188 0.003357 -0.003117 -0.009501 0.003645 0.001532 0.002241 -0.002541 -0.005556 0.000801 -0.001061 -0.000419 0.243917 -0.080894 0.005719 -0.003964 -0.001181 -0.001151 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 0.970418 -0.014012 -0.007058 -0.004313 -0.005590 -0.005714 -0.098289 -0.002881 -0.001415 0.003066 0.001590 0.001572 0.053323 0.003276 -0.000092 0.018316 0.006429 0.008821 0.003328 -0.001908 -0.000999 -0.001340 -0.001110 0.001402 0.000636 0.001287 0.001116 -0.002165 0.004372 0.019680 0.030305 0.041025 -0.000077 0.000996 -0.001047 0.000375 0.008226 0.005666 0.003639 0.003797 -0.047746 -0.009103 0.131424 0.009813 -0.008044 -0.062761 -0.003325 -0.010862 -0.011106 0.002374 -0.002700 0.002727 -0.007072 -0.007869 -0.000471 -0.000682 -0.000058 0.194280 0.068975 0.022577 -0.000523 -0.003234 -0.004077 1.788700 -0.005084 0.000492 -0.001484 0.000576 -0.000749 -0.005986 -0.000531 0.000006 -0.000135 -0.001924 0.000137 0.001535 0.000826 -0.000202 0.001263 0.000805 -0.000610 0.000091 -0.000240 0.000103 -0.000117 -0.000108 -0.000081 0.000281 0.000045 -0.000605 0.010039 0.005725 0.008443 0.003247 -0.032600 -0.001904 0.001883 -0.001782 0.000306 -0.000074 -0.000342 0.001700 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1.97564 1.98170 1.98776 1.99644 1.99918 2.00337 2.00719 2.01899 2.02579 2.03000 2.03599 2.04731 2.04853 2.05767 2.06150 2.06721 2.07192 2.07481 2.08348 2.08423 2.08891 2.09758 2.10125 2.10615 2.10971 2.12559 2.12983 2.13058 2.13096 2.13265 2.14139 2.14795 2.15328 2.16467 2.16734 2.17801 2.18449 2.19125 2.19597 2.20187 2.20595 2.21557 2.21703 2.22883 2.23411 2.23839 2.24970 2.25490 2.26361 2.27212 2.27669 2.28101 2.28663 2.29094 2.29813 2.30039 2.30548 2.30999 2.32228 2.32567 2.32883 2.33581 2.34325 2.34806 2.34936 2.35734 2.36187 2.36445 2.37018 2.37250 2.37840 2.38611 2.38882 2.39496 2.40431 2.40781 2.41837 2.42329 2.42833 2.43666 2.44933 2.45366 2.46465 2.46776 2.47315 2.48023 2.48513 2.49172 2.49648 2.49791 2.50274 2.50675 2.50872 2.51118 2.51502 2.52389 2.52976 2.53564 2.55651 2.55770 2.56516 2.56912 2.58081 2.58602 2.59200 2.60065 2.60549 2.61590 2.62335 2.62989 2.63330 2.63789 2.64274 2.64381 2.64695 2.64905 2.65448 2.65573 2.65889 2.66586 2.67086 2.67249 2.67742 2.68128 2.68382 2.68894 2.69416 2.69659 2.70678 2.71190 2.71320 2.71764 2.72055 2.72312 2.72623 2.72819 2.73146 2.73330 2.73788 2.74553 2.74883 2.74944 2.75784 2.76018 2.76695 2.76911 2.77322 2.77743 2.78355 2.78610 2.79011 2.79470 2.79835 2.80409 2.80804 2.80982 2.81367 2.81560 2.81869 2.82125 2.82401 2.82899 2.83145 2.83449 2.84053 2.84577 2.85030 2.85300 2.85627 2.86286 2.86549 2.86982 2.87316 2.87693 2.87768 2.88635 2.89192 2.89456 2.89798 2.90105 2.90294 2.90578 2.90771 2.91382 2.91707 2.92067 2.92582 2.92877 2.93220 2.93443 2.93885 2.94267 2.94652 2.94912 2.95141 2.95272 2.95567 2.96079 2.96294 2.97189 2.97242 2.97708 2.97749 2.98429 2.98565 2.98791 2.99121 2.99442 2.99650 2.99919 3.00083 3.00284 3.00832 3.00975 3.02079 3.02712 3.03027 3.03458 3.03670 3.04102 3.04288 3.04759 3.05406 3.05597 3.05887 3.06377 3.06495 3.06736 3.07415 3.07632 3.07860 3.08280 3.08564 3.08956 3.09706 3.09909 3.10253 3.10498 3.11051 3.11301 3.11630 3.11755 3.12037 3.12456 3.13189 3.13701 3.13841 3.14285 3.14412 3.14895 3.15111 3.15382 3.15575 3.15774 3.15808 3.16354 3.16414 3.17056 3.17329 3.17566 3.18090 3.18546 3.18608 3.18841 3.19401 3.19563 3.19764 3.20404 3.20690 3.20958 3.21110 3.21381 3.21719 3.22224 3.22773 3.23005 3.23393 3.23898 3.24007 3.24394 3.24820 3.25208 3.25726 3.26444 3.26816 3.27434 3.27569 3.27851 3.28659 3.29004 3.29588 3.30117 3.30250 3.30889 3.31015 3.31506 3.31563 3.32075 3.32238 3.32768 3.33089 3.33304 3.33407 3.33989 3.34498 3.34718 3.35170 3.35367 3.35668 3.36052 3.36787 3.37064 3.37176 3.37741 3.38380 3.38588 3.38641 3.38987 3.39154 3.39816 3.40046 3.40718 3.40899 3.40944 3.41250 3.41731 3.42283 3.42678 3.43728 3.44129 3.44234 3.44451 3.45066 3.45251 3.45832 3.45881 3.46123 3.46509 3.46709 3.46863 3.46923 3.47762 3.48021 3.48252 3.48503 3.49072 3.49459 3.49919 3.50083 3.50828 3.50931 3.51190 3.51810 3.52042 3.52640 3.52768 3.53692 3.54300 3.54512 3.54991 3.55433 3.56073 3.56395 3.57050 3.57160 3.57958 3.58293 3.58638 3.59005 3.59517 3.59707 3.60922 3.61262 3.61608 3.61650 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4.15044 4.15388 4.15593 4.16106 4.16166 4.16727 4.16872 4.17409 4.18325 4.19163 4.19585 4.19931 4.20344 4.20764 4.21584 4.22035 4.22461 4.22703 4.23621 4.24093 4.24276 4.24612 4.25075 4.26455 4.27247 4.27523 4.28310 4.28625 4.28798 4.29535 4.30344 4.30620 4.30790 4.31439 4.31707 4.32016 4.32358 4.32717 4.33423 4.33896 4.34133 4.35211 4.35899 4.36320 4.36499 4.37455 4.37861 4.38433 4.38584 4.39469 4.39713 4.39858 4.40972 4.41048 4.41772 4.42253 4.42363 4.43390 4.44582 4.45215 4.46104 4.46757 4.46916 4.48175 4.48552 4.49070 4.50545 4.51113 4.52549 4.52811 4.53239 4.53536 4.53702 4.56668 4.57404 4.58033 4.58758 4.59317 4.60472 4.60757 4.61129 4.61443 4.61927 4.62459 4.62959 4.63527 4.64321 4.65106 4.65725 4.66225 4.66457 4.66812 4.67083 4.68369 4.68599 4.69026 4.70014 4.70776 4.71009 4.72298 4.73321 4.73712 4.74315 4.75412 4.75961 4.76298 4.76654 4.76795 4.77243 4.77614 4.79046 4.80006 4.80354 4.80809 4.82198 4.84687 4.85235 4.85649 4.85893 4.87046 4.87505 4.88020 4.88976 4.89704 4.90225 4.90608 4.90942 4.91481 4.93438 4.93872 4.94195 4.94935 4.96816 4.97776 4.98275 4.98790 4.99029 4.99467 5.00276 5.00869 5.01845 5.02735 5.03594 5.04333 5.04616 5.05116 5.05319 5.06016 5.07260 5.07497 5.08488 5.08533 5.09594 5.10352 5.10735 5.11561 5.12153 5.12841 5.13256 5.13917 5.14740 5.15636 5.15973 5.16840 5.17014 5.17784 5.18111 5.18345 5.18839 5.19024 5.19958 5.20762 5.21319 5.21831 5.22456 5.23068 5.23423 5.23889 5.24670 5.26400 5.26515 5.27168 5.28425 5.29032 5.30033 5.31793 5.32036 5.33497 5.33959 5.34190 5.34780 5.35382 5.35659 5.36466 5.38376 5.40288 5.40988 5.41732 5.42400 5.45106 5.45273 5.46762 5.47771 5.49022 5.49694 5.52463 5.53346 5.54300 5.56486 5.57040 5.57284 5.57866 5.58656 5.59384 5.59604 5.60572 5.61591 5.61618 5.62899 5.63657 5.63913 5.68704 5.70135 5.71373 5.72333 5.74659 5.76768 5.77264 5.78969 5.80526 5.87184 5.90224 5.91247 5.95106 5.95460 5.96218 5.97209 6.03730 6.04895 6.06633 6.08033 6.09140 6.14285 6.29180 6.35961 6.38794 6.49377 6.55022 6.56500 6.64039 6.68963 6.72649 6.81381 6.81407 6.84161 6.85231 6.85242 6.85488 6.85505 6.86235 6.86368 6.86977 6.87054 6.87113 6.87312 6.87781 6.88164 6.88608 6.88943 6.89123 6.89164 6.93113 6.95920 6.97872 6.99275 6.99747 6.99776 6.99888 7.02602 7.03557 7.07562 7.07633 7.10453 7.11034 7.15519 7.15675 7.22078 7.23594 7.28640 7.35697 7.37995 7.38088 7.39077 7.39427 7.44915 7.45653 7.53462 7.53955 7.60961 7.61191 7.64367 7.64716 8.35142 8.35322 8.38324 8.38457 8.39115 8.39233 8.53145 8.53270 8.55610 8.56588 8.64704 8.65554 8.74652 8.74836 8.82963 8.83186 8.85463 8.85984 8.95887 8.96358 9.01222 9.01611 9.04499 9.04568 9.06107 9.06276 9.16024 9.16402 9.22275 9.22724 9.99628 10.00301 10.00454 10.01004 10.02413 10.04649 10.06452 10.06867 10.09392 10.59448 10.60942 10.65539 10.68438 10.79406 10.85233 10.89547 22.70817 22.75109 22.82534 22.86864 22.87334 22.93195 22.98303 23.07449 23.09354 23.11162 23.11817 23.12870 23.18584 23.19290 23.21359 23.23795 23.25704 23.27749 23.29266 23.42893 23.44517 23.51933 23.58147 23.59180 23.60428 23.61134 23.68389 24.05378 32.79260 32.92905 44.28442 44.35379 57.09930 57.11243 57.20837 57.22988 57.34596 57.38865 4.9000 -1.5064 -1.5901 5.3673 -200.4817 -193.0174 -208.0025 7.9910 4.8104 7.1839 0.0188 7.4832 -7.5020 7.9910 4.8104 7.1839 -351.5462 18.2597 -189.9218 -109.8353 86.6472 -57.5385 -109.3295 9.2239 -110.7872 22.4682 -14216.0785 -8602.1542 -2923.0600 1121.2679 -1415.8851 1149.8094 -82.6832 -1342.3941 -71.7933 -4110.2818 -2814.1536 -1958.5598 104.7071 -569.4525 267.7123 GINC-NODO01 AIMARA 2024-09-20T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3322.7126296 S2=2.428429 S2-1=0. S2A=2.022064 RMSD=1.368e-10 Dipole=0.8117075,-0.4713483,-1.2045759 Quadrupole=0.0139855,5.5635511,-5.5775366,5.9411473,3.5763987,5.3410471 PG=C01 [X(C28H24Co1F6N2O2)] 0 1.5510078684 -0.3455910514 -0.3429701689 0 -0.9942716893 1.1375164857 -0.3402157465 0 -1.915374643 2.1626232291 -0.1490606793 0 -1.4505715957 3.4767571257 -0.1338467644 0 -0.1001974549 3.7356311798 -0.3212868329 0 0.7523693064 2.6492164844 -0.4991032243 0 0.3129027168 1.3951558854 -0.4957399898 0 -2.9764053793 1.9538118064 -0.0127078215 0 0.2973326048 4.7499519749 -0.3283520294 0 1.8223756685 2.7978778363 -0.6534489541 0 -1.3727027308 -0.2996177333 -0.4152489899 0 -2.6940998237 -0.7293988296 -0.3605080276 0 -0.3597370125 -1.1758494944 -0.5772419913 0 -2.9636141658 -2.0899221288 -0.485763385 0 -3.5096657673 -0.0189089411 -0.2294471009 0 -0.6259866876 -2.4745930966 -0.7144245295 0 -1.9200812134 -2.9830494975 -0.6761128405 0 0.2252711913 -3.1377193915 -0.8652458599 0 -2.0875285966 -4.0533578792 -0.7930504247 0 -2.4435947893 4.5959136932 0.0880117102 0 -3.3838771997 4.5981805956 -0.8611354675 0 -1.8632849199 5.7942643428 0.0836605254 0 -3.0677777238 4.4532250702 1.2606981825 0 -4.3990727616 -2.5615694914 -0.4036901916 0 -5.1775727792 -1.8783475073 -1.2463736766 0 -4.5199732586 -3.8539481751 -0.6984044694 0 -4.8895863236 -2.3785170281 0.8253678377 0 3.2497172548 1.4017087297 1.7758703967 0 3.8077911146 2.026247741 2.4731543746 0 2.1636783138 0.6631982748 2.2980895216 0 3.7301501459 1.3273282015 0.4614816294 0 3.2079928875 0.6443013909 -0.4820095328 0 1.8186192235 0.8044263499 3.7548319821 0 2.5963604958 1.3273493545 4.3250710991 0 0.8760782585 1.3698233058 3.8380329844 0 1.6422541654 -0.1903526017 4.1883544484 0 4.9503701212 2.1145572265 0.0745847577 0 4.6447834186 2.938003553 -0.591549172 0 5.471952345 2.5356757001 0.942909628 0 5.6353667143 1.4712773877 -0.4960356993 0 1.4367200794 -0.126496181 1.6305463356 0 2.2326347931 -1.7805505655 -2.5284071925 0 2.3088232351 -3.7804201624 1.2498926936 0 2.6258484608 -4.2685580514 2.1758288613 0 1.4710074159 -4.2247159208 0.7081752895 0 2.9521894221 -2.6891237636 0.7807900845 0 4.0765822167 -2.0538228227 1.5260847176 0 4.0490994594 -1.9581279445 2.9241169301 0 5.1763813553 -1.5296991975 0.8351289846 0 5.095826085 -1.3503690204 3.6147042234 0 3.1851754541 -2.3384463353 3.4742755529 0 6.2277824639 -0.9297452456 1.5259250708 0 5.2030277446 -1.5853178034 -0.2554639505 0 6.1885317515 -0.8333098368 2.9172937795 0 5.0519588403 -1.27052217 4.7035031388 0 7.079941406 -0.5280141927 0.9727616761 0 7.0067414321 -0.3511727671 3.4574356717 0 2.5470460033 -2.0961405954 -0.4845370807 0 2.6885003805 -2.4244776923 -1.7613398776 0 3.4356231847 -3.6249337608 -2.2683622986 0 3.8778985488 -4.2053714434 -1.4469038155 0 2.7596683554 -4.2805332782 -2.8402744506 0 4.2373876125 -3.3101413273 -2.9549738522 Gaussian 16 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s1s46;s42s58;s59;s60;s60;s60;/rC:1.551,-.3456,-.343;-.9943,1.1375,-.3402;-1.9154,2.1626,-.1491;-1.4506,3.4768,-.1338;-.1002,3.7356,-.3213;.7524,2.6492,-.4991;.3129,1.3952,-.4957;-2.9764,1.9538,-.0127;.2973,4.75,-.3284;1.8224,2.7979,-.6534;-1.3727,-.2996,-.4152;-2.6941,-.7294,-.3605;-.3597,-1.1758,-.5772;-2.9636,-2.0899,-.4858;-3.5097,-.0189,-.2294;-.626,-2.4746,-.7144;-1.9201,-2.983,-.6761;.2253,-3.1377,-.8652;-2.0875,-4.0534,-.7931;-2.4436,4.5959,.088;-3.3839,4.5982,-.8611;-1.8633,5.7943,.0837;-3.0678,4.4532,1.2607;-4.3991,-2.5616,-.4037;-5.1776,-1.8783,-1.2464;-4.52,-3.8539,-.6984;-4.8896,-2.3785,.8254;3.2497,1.4017,1.7759;3.8078,2.0262,2.4732;2.1637,.6632,2.2981;3.7302,1.3273,.4615;3.208,.6443,-.482;1.8186,.8044,3.7548;2.5964,1.3273,4.3251;.8761,1.3698,3.838;1.6423,-.1904,4.1884;4.9504,2.1146,.0746;4.6448,2.938,-.5915;5.472,2.5357,.9429;5.6354,1.4713,-.496;1.4367,-.1265,1.6305;2.2326,-1.7806,-2.5284;2.3088,-3.7804,1.2499;2.6258,-4.2686,2.1758;1.471,-4.2247,.7082;2.9522,-2.6891,.7808;4.0766,-2.0538,1.5261;4.0491,-1.9581,2.9241;5.1764,-1.5297,.8351;5.0958,-1.3504,3.6147;3.1852,-2.3384,3.4743;6.2278,-.9297,1.5259;5.203,-1.5853,-.2555;6.1885,-.8333,2.9173;5.052,-1.2705,4.7035;7.0799,-.528,.9728;7.0067,-.3512,3.4574;2.547,-2.0961,-.4845;2.6885,-2.4245,-1.7613;3.4356,-3.6249,-2.2684;3.8779,-4.2054,-1.4469;2.7597,-4.2805,-2.8403;4.2374,-3.3101,-2.955;/R:/0/N:60,33,37,43,59,54,50,52,48,49,5,17,6,16,28,3,12,30,31,46,47,4,14,58,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(2,3)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 chk=CoIII_alk_ins_T.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0897485706 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1077916 0.0683599 0.0487402 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1711 1705 1705 1705 1711 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3321.61500581195 -3321.64692000717 -0.031914195217 -3321.64415604041 0.002763966764 -3321.65124252728 -0.007086486869 -3321.65155416473 -0.000311637453 -3321.65175040048 -0.000196235750 -3321.65198261614 -0.000232215662 -3321.65217394126 -0.000191325115 -3321.65230737390 -0.000133432646 -3321.65236539187 -0.000058017968 -3321.65243415099 -0.000068759119 -3321.65251522864 -0.000081077654 -3321.65262079106 -0.000105562413 -3321.65265876879 -0.000037977738 -3321.65267271210 -0.000013943301 -3321.65269584691 -0.000023134816 -3321.65269899465 -0.000003147742 -3321.65270057355 -0.000001578892 -3321.65270091673 -0.000000343189 -3321.65270109485 -0.000000178114 -3321.65270120889 -0.000000114039 -3321.65270123790 -0.000000029013 -3321.65270126106 -0.000000023163 -3321.65270127667 -0.000000015607 -3321.65270129334 -0.000000016675 -3321.65270130718 -0.000000013839 -3321.65270131763 -0.000000010446 -3321.65270133514 -0.000000017512 -3321.65270136016 -0.000000025017 -3321.65270139423 -0.000000034068 -3321.65270145090 -0.000000056672 -3321.65270149548 -0.000000044586 -3321.65270150 33 2.4635 3.310704930787e+03 -1.849354911042e+04 6.518208815961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.4635 -3321.65270155075 -3321.65270163747 -0.000000086726 -3321.65270164 2.4633 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.13774 -0.00202 0.00104 -0.00020 0.00170 -0.00074 0.05445 0.00010 0.00008 0.00043 -0.00130 -0.00081 0.01223 0.00064 0.00002 0.00169 0.00089 0.00021 0.00010 0.00006 -0.00007 0.00003 -0.00006 -0.00028 0.00011 0.00002 0.00014 0.00011 -0.00014 -0.00002 0.00039 0.03363 0.00696 0.00025 -0.00028 -0.00020 0.00362 -0.00022 -0.00018 -0.00015 0.08925 -0.00899 -0.02024 0.00259 0.00334 -0.00064 -0.00479 0.00263 0.00281 -0.00086 -0.00027 -0.00071 -0.00020 0.00083 0.00010 0.00012 -0.00018 -0.11458 0.00155 -0.02374 0.00071 0.00127 0.00116 72.85855 -1.13422 0.58533 -0.11495 0.95294 -0.41628 8.79722 0.21538 0.18977 0.96809 -0.72899 -0.45763 1.97550 0.35777 0.03513 0.95211 0.50168 0.47289 0.23296 0.03487 -0.15239 0.07309 -0.11845 -0.15536 0.24144 0.04061 0.30079 0.06242 -0.30662 -0.00954 0.21938 -10.19381 3.91009 0.55663 -0.62268 -0.44028 2.03248 -0.50122 -0.39397 -0.34257 -27.05066 -20.09978 -11.37835 5.79095 7.45855 -0.36038 -2.69017 1.47763 1.57765 -0.48294 -0.60532 -0.39660 -0.44326 0.46526 0.22170 0.26682 -0.41024 -64.40668 0.87184 -13.34637 1.59234 2.83571 2.59093 25.99774 -0.40472 0.20886 -0.04102 0.34003 -0.14854 3.13907 0.07685 0.06772 0.34544 -0.26012 -0.16329 0.70491 0.12766 0.01253 0.33974 0.17901 0.16874 0.08313 0.01244 -0.05438 0.02608 -0.04226 -0.05544 0.08615 0.01449 0.10733 0.02227 -0.10941 -0.00340 0.07828 -3.63740 1.39522 0.19862 -0.22219 -0.15710 0.72524 -0.17885 -0.14058 -0.12224 -9.65235 -7.17210 -4.06008 2.06636 2.66140 -0.12859 -0.95992 0.52726 0.56294 -0.17232 -0.21599 -0.14152 -0.15817 0.16602 0.07911 0.09521 -0.14639 -22.98190 0.31110 -4.76232 0.56819 1.01185 0.92451 24.30300 -0.37833 0.19525 -0.03834 0.31787 -0.13886 2.93444 0.07184 0.06330 0.32292 -0.24317 -0.15265 0.65896 0.11934 0.01172 0.31759 0.16734 0.15774 0.07771 0.01163 -0.05083 0.02438 -0.03951 -0.05182 0.08053 0.01354 0.10033 0.02082 -0.10228 -0.00318 0.07318 -3.40029 1.30426 0.18567 -0.20770 -0.14686 0.67796 -0.16719 -0.13142 -0.11427 -9.02313 -6.70456 -3.79541 1.93165 2.48790 -0.12021 -0.89734 0.49288 0.52625 -0.16109 -0.20191 -0.13229 -0.14786 0.15520 0.07395 0.08900 -0.13684 -21.48375 0.29082 -4.45187 0.53115 0.94589 0.86424 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 0.842845 0.019861 0.003263 0.002034 -0.003654 -0.008937 0.001976 0.003972 -0.002161 -0.010420 0.021514 0.009219 0.053966 0.001040 0.005124 -0.002671 0.005613 -0.009136 0.000466 0.000273 0.000241 -0.000134 -0.000086 0.001883 0.002929 0.000840 0.002754 -0.001001 -0.000243 -0.011088 0.003553 0.126547 -0.007947 -0.001981 -0.003261 -0.003999 0.004339 0.001810 0.002526 0.006444 -0.087201 -0.008128 -0.046197 0.003106 -0.016101 0.023791 0.004610 -0.003650 -0.000181 0.002187 -0.000999 0.004828 0.004952 0.000280 0.000371 0.002888 0.001379 0.022913 0.044027 0.008372 0.000808 -0.002258 -0.000428 -2.031677 -0.001762 -0.001404 0.004149 0.005722 0.024366 0.049599 -0.001375 0.004636 0.021236 -0.014766 -0.002018 -0.012630 -0.004891 -0.002548 0.004783 0.002500 0.017293 0.001696 0.001066 0.000553 0.001288 0.000770 -0.000733 -0.001422 -0.000121 -0.001354 0.001550 -0.000888 -0.011582 -0.000559 -0.096528 -0.007293 -0.002430 -0.002618 -0.004233 0.000526 0.001886 -0.000422 -0.002791 -0.193704 0.003901 0.046835 0.008218 0.015445 0.006247 -0.008863 0.006827 0.010362 -0.006164 -0.000640 -0.007094 -0.002282 0.005962 -0.001243 -0.001838 -0.000895 -0.268573 0.023817 -0.016780 0.002877 0.003180 0.001327 1.188832 -0.018098 -0.001859 -0.006183 -0.002067 -0.015429 -0.051575 -0.002597 -0.002475 -0.010815 -0.006748 -0.007201 -0.041335 0.003852 -0.002577 -0.002111 -0.008113 -0.008157 -0.002162 -0.001340 -0.000794 -0.001154 -0.000684 -0.001150 -0.001507 -0.000719 -0.001400 -0.000550 0.001130 0.022670 -0.002994 -0.030019 0.015240 0.004410 0.005879 0.008232 -0.004866 -0.003697 -0.002104 -0.003653 0.280904 0.004227 -0.000638 -0.011325 0.000656 -0.030037 0.004253 -0.003177 -0.010181 0.003978 0.001639 0.002265 -0.002670 -0.006241 0.000872 -0.001050 -0.000484 0.245659 -0.067844 0.008408 -0.003685 -0.000922 -0.000900 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 1.336278 -0.014764 -0.007039 -0.004446 -0.005387 -0.006020 -0.091173 -0.002945 -0.001486 0.003113 0.002343 0.001654 0.048070 0.003292 0.000021 0.017669 0.006414 0.008444 0.003320 -0.001918 -0.001226 -0.001335 -0.001263 0.001451 0.000499 0.001322 0.001195 0.003678 0.004084 0.016213 0.027954 0.054297 -0.000205 0.000870 -0.000906 0.000312 0.007895 0.005690 0.003648 0.003770 -0.026248 -0.008518 0.133020 0.010636 -0.005625 -0.070543 -0.002406 -0.011737 -0.010744 0.002637 -0.002865 0.002862 -0.007197 -0.008897 -0.000446 -0.000633 -0.000131 0.235695 0.045248 0.027083 -0.000038 -0.003075 -0.003948 0.815018 -0.004927 0.000352 -0.000821 0.000642 -0.000378 -0.006691 -0.000507 0.000001 -0.000046 -0.000111 0.000015 0.003977 0.001334 -0.000180 0.002143 0.000377 -0.000404 0.000087 -0.000249 0.000130 -0.000071 -0.000221 -0.000052 0.000239 0.000032 -0.001058 0.008345 0.005215 0.009540 0.005632 -0.025977 -0.001766 0.001794 -0.001676 0.000300 -0.000221 -0.000346 0.001684 -0.000545 -0.085370 -0.011071 0.159204 -0.002312 -0.006015 -0.068530 0.002743 0.007982 0.002695 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44.40535 44.47439 57.23191 57.24498 57.34076 57.36228 57.47835 57.52104 4.8119 -1.3249 -1.5496 5.2260 -200.7952 -193.4756 -207.8227 9.5123 4.6410 7.1654 -0.0974 7.2222 -7.1249 9.5123 4.6410 7.1654 -353.5687 18.9097 -185.3765 -112.1167 95.7249 -57.4372 -106.0529 10.0660 -109.3068 24.0267 -14216.2938 -8607.8761 -2912.5693 1162.1967 -1416.3744 1166.9507 -85.2174 -1324.7990 -76.7605 -4132.7609 -2808.9199 -1966.6914 119.9021 -566.2061 277.3676 GINC-NODO01 AIMARA 2024-09-21T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3321.6527016 S2=2.463346 S2-1=0. 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