Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 111 112 480 (5D, 7F) def2SVP 129 129 C1[X(C16H18BCl3N3O4)] C1[X(C16H18BCl3N3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 415.35889999999984 0 2 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-2.0704,1.3059,-.2023;-.6158,-.279,-.7437;.8153,-.5867,-1.0308;1.3818,.8249,-1.3294;.4395,1.8278,-.626;1.2769,-1.0271,-.1321;.9591,-1.2998,-1.8515;1.3628,1.0028,-2.4149;.2653,2.7499,-1.1931;-.7841,1.0538,-.5175;-1.7322,-.9162,-.6078;-2.6266,.0721,-.2811;2.4129,.943,-.9775;.7874,2.1031,.3803;-3.9874,-.29,-.0538;-5.0137,.6141,-.3247;-4.2673,-1.5697,.4291;-6.3325,.2298,-.091;-5.59,-1.9412,.6494;-6.626,-1.0427,.3945;-7.1373,.938,-.2977;-5.8106,-2.9415,1.0275;-2.6498,2.7505,.1637;-3.1848,3.1933,-.8565;-1.6835,3.4439,.477;3.7793,-1.4838,.7001;3.6582,-2.5446,.9254;3.5693,-.5552,1.8198;4.1472,-1.1543,-.683;3.7097,-.892,2.9698;3.8843,-1.8841,-1.6102;4.7891,.0076,-.8104;3.1833,.6675,1.4437;2.9831,1.6113,2.4884;2.7165,2.5549,2.0004;2.173,1.2857,3.1568;3.9007,1.7359,3.0798;5.1577,.3797,-2.1308;5.6895,1.3326,-2.0409;5.809,-.3814,-2.5833;4.2653,.4993,-2.7624;-3.4726,2.6446,1.0656;-4.6366,2.2195,-.9397;-2.943,-2.6878,.7348;-8.2967,-1.5158,.6819; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_2COOMe_add2.log chk=4tay_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 26 12 15 32 33 41 35 16 17 18 43 19 44 20 21 20 22 45 24 25 42 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3481 1.3556 1.599 1.4917 1.3623 1.2927 1.5501 1.1021 1.0967 1.5455 1.1001 1.0959 1.0965 1.4519 1.0998 2.6764 1.3723 1.4265 2.5592 2.5558 2.6104 2.5594 1.3943 1.3961 1.3934 1.76 1.3914 1.76 1.3932 1.0917 1.3949 1.0919 1.76 1.2341 1.2299 1.2254 1.0912 1.4698 1.4686 1.2065 1.3362 1.209 1.3335 1.4205 1.422 1.0953 1.0994 1.0988 1.095 1.0992 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 1 1 2 2 1 1 11 4 4 4 32 32 33 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 6 6 6 27 27 28 26 26 30 26 26 31 13 13 29 13 13 28 33 33 33 35 35 36 14 32 32 32 39 39 40 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 10 10 10 11 12 12 12 13 13 13 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 32 32 32 33 33 33 34 34 34 34 34 34 35 38 38 38 38 38 38 41 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 26 2 5 5 12 11 15 15 32 33 41 33 41 41 35 16 17 17 18 43 43 19 44 44 20 21 21 20 22 22 19 45 45 24 25 42 25 42 42 27 28 29 28 29 29 30 33 33 31 32 32 29 38 38 28 34 34 35 36 37 36 37 37 34 39 40 41 40 41 41 38 101.987 124.6242 133.3869 110.6261 138.343 110.9874 101.5259 109.101 113.8276 111.5901 113.5843 107.1842 106.2894 109.3281 112.3395 109.4912 110.9529 108.4009 114.0276 101.6478 112.7054 110.6805 108.2386 109.3714 135.5055 109.853 136.2092 113.8959 103.4646 113.6972 127.8183 118.4807 148.7814 125.187 115.4551 67.5938 47.4375 114.5514 149.5282 120.441 118.6227 120.9322 119.0279 120.108 120.8621 119.3443 119.4424 121.2111 120.6435 119.1508 120.2051 120.3389 119.441 120.2197 119.7085 120.1582 120.1332 106.9792 106.4378 109.492 110.4222 110.3885 112.8742 97.2589 89.7415 84.4367 116.1728 116.128 127.6956 122.2204 113.892 123.8694 122.1659 113.9585 123.8756 82.9787 94.8481 116.2328 116.8947 125.5915 116.1803 106.183 110.7223 110.6759 110.2818 110.2012 108.7664 108.2657 106.1254 110.7927 110.5907 110.4033 110.2827 108.6416 101.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 4 7 3 3 3 8 8 8 13 13 13 3 3 3 5 5 5 8 8 8 4 4 9 9 14 14 4 9 10 3 3 3 2 2 1 1 11 11 4 4 33 33 41 41 4 4 32 32 41 41 4 32 33 5 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 21 21 17 17 22 22 6 6 27 27 29 29 6 6 27 27 28 28 26 26 30 30 26 26 31 31 13 13 13 29 29 29 13 13 13 28 28 28 33 36 37 32 39 40 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 38 38 38 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 26 26 26 12 12 15 15 15 15 32 32 32 32 32 32 33 33 33 33 33 33 41 41 41 35 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 32 32 32 32 38 38 38 38 38 38 34 34 34 34 34 34 35 35 35 41 41 41 2 5 2 5 11 15 11 15 24 25 42 24 25 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 26 26 26 9 10 14 9 10 14 9 10 14 32 33 41 32 33 41 32 33 41 1 2 1 2 1 2 35 35 35 27 28 29 1 15 16 17 16 17 29 38 29 38 29 38 28 34 28 34 28 34 38 38 38 34 18 43 18 43 19 44 19 44 20 21 20 21 20 22 20 22 19 45 19 45 18 45 18 45 30 33 30 33 30 33 31 32 31 32 31 32 13 34 13 34 13 38 13 38 39 40 41 39 40 41 35 36 37 35 36 37 14 14 14 13 13 13 -1.007 -178.407 178.5401 1.1402 1.0017 -179.7334 -178.4855 0.7794 98.8803 -19.1845 -141.4839 -81.7292 160.206 37.9065 -15.3644 102.5424 -137.8059 167.3714 -74.7217 44.93 -177.3212 0.7111 0.7315 178.7638 177.1711 -0.0865 23.5056 -94.5854 145.0304 -92.5897 149.3192 28.9351 146.1146 28.0235 -92.3606 -164.7427 -53.369 71.5746 -142.2586 -23.1353 93.8246 -24.2755 94.8478 -148.1922 95.3347 -145.542 -28.582 46.2972 -58.9828 95.0045 165.1182 59.8382 -146.1745 -74.6216 -179.9016 -25.9143 -168.3282 14.3467 -46.8492 135.8257 72.3156 -105.0095 33.6121 -93.4452 145.8903 -127.1897 116.4463 -11.4915 -0.5972 -179.9365 30.3834 -150.3495 -150.3824 28.8847 -36.859 79.0226 84.6273 -159.4911 -103.943 11.9386 90.2269 -76.0289 -57.0343 136.7099 -63.9652 129.779 -163.8522 -15.7715 -7.0595 -89.8657 -179.9624 -0.4774 0.7877 -179.7274 -179.6535 -0.1823 -0.3902 179.081 -0.5915 179.6924 179.9275 0.2115 -0.2116 -179.9664 -179.6732 0.572 0.0036 -179.8697 179.7167 -0.1567 0.4031 -179.7235 -179.8439 0.0295 122.5525 -55.9509 24.5873 -153.9162 -154.6864 26.8102 -70.0748 109.9981 25.2973 -154.6298 -155.4288 24.6441 13.2337 -179.1988 -165.2415 2.326 -87.5096 -179.4718 92.5647 0.6026 96.8851 -143.2492 -22.7249 -178.5644 -58.6987 61.8257 -16.0439 103.6716 -135.6372 177.6133 -62.6712 58.0201 51.8458 -68.1566 171.7486 22.6612 -94.4134 144.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 507 A 480 A 837 507 2933.5570110909 45 1.00e+00 60 F 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00093 0.00127 0.00464 0.00539 0.00833 0.00856 0.00907 0.01137 0.01240 0.01338 0.01429 0.01612 0.01658 0.01805 0.01920 0.01996 0.02003 0.02109 0.02135 0.02175 0.02179 0.02203 0.02253 0.02370 0.02425 0.02524 0.02742 0.02787 0.02924 0.03016 0.03247 0.03427 0.03692 0.03770 0.03936 0.04970 0.05041 0.05310 0.05349 0.05467 0.05906 0.06267 0.06340 0.06478 0.06919 0.07372 0.07554 0.07560 0.07847 0.08031 0.09099 0.09262 0.09848 0.10767 0.10902 0.11337 0.11589 0.13061 0.13208 0.13325 0.14513 0.14748 0.15862 0.15988 0.16090 0.16528 0.16601 0.19620 0.20483 0.22029 0.22259 0.22508 0.22797 0.22887 0.23224 0.23310 0.24159 0.24280 0.24977 0.25016 0.25043 0.25184 0.25259 0.25615 0.26879 0.27691 0.28648 0.29165 0.29589 0.29692 0.30884 0.31097 0.31735 0.32455 0.32875 0.33092 0.33199 0.33670 0.33731 0.33758 0.33796 0.33836 0.34059 0.34107 0.34166 0.34245 0.34611 0.34647 0.34679 0.36436 0.38003 0.40833 0.42005 0.43261 0.43500 0.45796 0.46870 0.47043 0.47710 0.49875 0.50173 0.51022 0.52445 0.55263 0.57409 0.67159 1.00439 1.01628 -2.30465771e-08 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 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 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 2.54251 2.55245 3.00016 2.81995 2.58089 2.44372 2.93085 2.08229 2.07228 2.92123 2.07866 2.07105 2.07370 2.73893 2.07878 5.06269 2.59708 2.67262 4.83838 4.83100 4.92729 4.84256 2.64231 2.64210 2.62869 3.26704 2.62897 3.26708 2.63148 2.05802 2.63135 2.05802 3.27839 2.32912 2.33114 2.31244 2.06207 2.77721 2.77558 2.27974 2.52566 2.28448 2.52000 2.68430 2.68697 2.06989 2.07769 2.07645 2.06917 2.07714 2.07835 1.77495 2.22551 2.28265 1.92520 2.41493 1.94246 1.77453 1.90358 1.98491 1.94707 1.98174 1.87166 1.85487 1.90848 1.95955 1.91080 1.93736 1.89230 1.99278 1.77408 1.96733 1.92666 1.89077 1.90902 2.35909 1.91682 2.37390 1.99216 1.79124 1.99928 2.19136 2.09249 2.59417 2.18378 2.01431 1.17993 0.82832 1.99988 2.61379 2.10379 2.10431 2.07506 2.11260 2.08532 2.08524 2.11242 2.08582 2.08493 2.07149 2.10084 2.11083 2.07162 2.10069 2.11086 2.12317 2.07987 2.08014 1.85276 1.83948 1.92013 1.90811 1.97243 1.96304 1.70427 1.55617 1.47707 2.02796 2.02705 2.22813 2.13377 1.98750 2.16159 2.13253 1.98867 2.16199 1.44842 1.65423 2.02845 2.04317 2.18989 2.02771 1.85343 1.93254 1.93186 1.92465 1.92307 1.89830 1.90239 1.85234 1.93358 1.93033 1.92708 1.92471 1.89593 1.77646 -0.00774 -3.12016 3.12192 0.00950 0.00595 -3.12418 -3.12314 0.02992 0.93397 -1.08923 3.07364 -2.22306 2.03692 -0.08339 -0.26906 1.78922 -2.40600 2.91465 -1.31025 0.77771 -3.10402 0.01537 0.00754 3.12694 3.09574 -0.00346 0.40940 -1.65151 2.53064 -1.61732 2.60496 0.50393 2.54852 0.48761 -1.61342 -2.89450 -0.94821 1.23191 -2.47486 -0.40059 1.64100 -0.41549 1.65878 -2.58282 1.67296 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0.00042 0.00017 0.00018 0.00019 -0.00019 -0.00020 -0.00021 0.00017 0.00017 0.00018 2.54251 2.55243 3.00015 2.81995 2.58088 2.44373 2.93086 2.08229 2.07228 2.92124 2.07866 2.07106 2.07370 2.73893 2.07878 5.06245 2.59709 2.67262 4.83816 4.83101 4.92708 4.84196 2.64231 2.64210 2.62869 3.26704 2.62897 3.26706 2.63147 2.05802 2.63135 2.05801 3.27840 2.32911 2.33118 2.31242 2.06207 2.77721 2.77558 2.27974 2.52566 2.28448 2.52001 2.68430 2.68696 2.06989 2.07768 2.07645 2.06917 2.07714 2.07835 1.77495 2.22556 2.28260 1.92519 2.41493 1.94247 1.77453 1.90360 1.98491 1.94705 1.98175 1.87166 1.85488 1.90848 1.95953 1.91078 1.93740 1.89229 1.99276 1.77408 1.96739 1.92664 1.89076 1.90900 2.35928 1.91682 2.37389 1.99218 1.79123 1.99928 2.19136 2.09249 2.59420 2.18365 2.01432 1.17994 0.82836 1.99994 2.61380 2.10374 2.10434 2.07507 2.11260 2.08532 2.08524 2.11241 2.08584 2.08493 2.07148 2.10087 2.11082 2.07162 2.10070 2.11084 2.12318 2.07987 2.08013 1.85283 1.83936 1.92017 1.90812 1.97249 1.96297 1.70437 1.55617 1.47699 2.02796 2.02705 2.22812 2.13377 1.98750 2.16160 2.13253 1.98867 2.16198 1.44855 1.65418 2.02845 2.04323 2.18986 2.02771 1.85342 1.93255 1.93185 1.92466 1.92307 1.89830 1.90263 1.85234 1.93358 1.93034 1.92708 1.92471 1.89593 1.77638 -0.00771 -3.12023 3.12184 0.00931 0.00591 -3.12388 -3.12306 0.03033 0.93380 -1.08940 3.07361 -2.22337 2.03661 -0.08356 -0.26905 1.78922 -2.40600 2.91461 -1.31031 0.77766 -3.10407 0.01540 0.00753 3.12700 3.09578 -0.00347 0.40936 -1.65153 2.53065 -1.61738 2.60492 0.50392 2.54848 0.48759 -1.61341 -2.89447 -0.94817 1.23195 -2.47478 -0.40054 1.64106 -0.41541 1.65883 -2.58276 1.67303 -2.53591 -0.49431 0.81832 -1.01424 1.67001 2.89170 1.05914 -2.53979 -1.29203 -3.12459 -0.44034 -2.92483 0.24674 -0.80399 2.36758 1.27481 -1.83682 0.54202 -1.68045 2.50187 -2.19695 2.05599 -0.17737 -0.00167 3.12885 1.56045 -1.57273 -1.56877 1.58125 -0.64208 1.38037 1.47474 -2.78599 -1.81616 0.20628 1.57627 -1.33010 -0.99043 2.38639 -1.11127 2.26555 -2.85392 -0.27266 -0.12082 -1.51800 -3.13946 -0.00479 -0.00615 3.12853 3.13941 0.00388 0.00610 -3.12943 0.00325 3.13794 -3.13142 0.00327 -0.00317 -3.13810 3.13237 -0.00256 -0.00022 3.14029 -3.13487 0.00564 0.00017 -3.14033 3.13507 -0.00544 2.14239 -0.97293 0.42988 -2.68545 -2.69999 0.46788 -1.22819 1.91456 0.44563 -2.69481 -2.70769 0.43505 0.22633 -3.12838 -2.88851 0.03996 -1.53083 -3.13465 1.61194 0.00811 1.69544 -2.49549 -0.39220 -3.11234 -1.02008 1.08321 -0.27840 1.81104 -2.36553 3.09657 -1.09718 1.00943 0.90136 -1.19322 2.99422 0.39203 -1.65148 2.51764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.001398 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.125720e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 26 12 15 32 33 41 35 16 17 18 43 19 44 20 21 20 22 45 24 25 42 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3454 1.3507 1.5876 1.4923 1.3657 1.2932 1.5509 1.1019 1.0966 1.5458 1.1 1.096 1.0974 1.4494 1.1 2.6791 1.3743 1.4143 2.5604 2.5565 2.6074 2.5626 1.3982 1.3981 1.391 1.7288 1.3912 1.7289 1.3925 1.0891 1.3924 1.0891 1.7349 1.2325 1.2336 1.2237 1.0912 1.4696 1.4688 1.2064 1.3365 1.2089 1.3335 1.4205 1.4219 1.0953 1.0995 1.0988 1.095 1.0992 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 1 1 2 2 1 1 11 4 4 4 32 32 33 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 6 6 6 27 27 28 26 26 30 26 26 31 13 13 29 13 13 28 33 33 33 35 35 36 14 32 32 32 39 39 40 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 10 10 10 11 12 12 12 13 13 13 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 32 32 32 33 33 33 34 34 34 34 34 34 35 38 38 38 38 38 38 41 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 26 2 5 5 12 11 15 15 32 33 41 33 41 41 35 16 17 17 18 43 43 19 44 44 20 21 21 20 22 22 19 45 45 24 25 42 25 42 42 27 28 29 28 29 29 30 33 33 31 32 32 29 38 38 28 34 34 35 36 37 36 37 37 34 39 40 41 40 41 41 38 101.697 127.5123 130.7865 110.3057 138.3655 111.2948 101.6729 109.0669 113.7271 111.5589 113.5453 107.2385 106.2762 109.3476 112.2742 109.4805 111.0025 108.4208 114.1776 101.6474 112.7197 110.3892 108.3334 109.3786 135.1658 109.8255 136.0145 114.1426 102.6306 114.55 125.5558 119.891 148.6348 125.1212 115.4112 67.6048 47.4591 114.5845 149.7591 120.5383 120.568 118.892 121.0432 119.48 119.4756 121.0327 119.5089 119.4575 118.6875 120.3695 120.9417 118.6951 120.3606 120.9432 121.6485 119.168 119.1835 106.1552 105.3942 110.0156 109.3264 113.0118 112.4738 97.6474 89.1618 84.6299 116.1934 116.1414 127.6622 122.2561 113.8752 123.8503 122.185 113.9423 123.8727 82.9886 94.7807 116.2218 117.0647 125.4714 116.1791 106.1936 110.7266 110.6875 110.2745 110.184 108.7644 108.999 106.1312 110.7858 110.5999 110.4135 110.2777 108.6289 101.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 4 7 3 3 3 8 8 8 13 13 13 3 3 3 5 5 5 8 8 8 4 4 9 9 14 14 4 9 10 3 3 3 2 2 1 1 11 11 4 4 33 33 41 41 4 4 32 32 41 41 4 32 33 5 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 21 21 17 17 22 22 6 6 27 27 29 29 6 6 27 27 28 28 26 26 30 30 26 26 31 31 13 13 13 29 29 29 13 13 13 28 28 28 33 36 37 32 39 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 38 38 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 26 26 26 12 12 15 15 15 15 32 32 32 32 32 32 33 33 33 33 33 33 41 41 41 35 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 32 32 32 32 38 38 38 38 38 38 34 34 34 34 34 34 35 35 35 41 41 2 5 2 5 11 15 11 15 24 25 42 24 25 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 26 26 26 9 10 14 9 10 14 9 10 14 32 33 41 32 33 41 32 33 41 1 2 1 2 1 2 35 35 35 27 28 29 1 15 16 17 16 17 29 38 29 38 29 38 28 34 28 34 28 34 38 38 38 34 18 43 18 43 19 44 19 44 20 21 20 21 20 22 20 22 19 45 19 45 18 45 18 45 30 33 30 33 30 33 31 32 31 32 31 32 13 34 13 34 13 38 13 38 39 40 41 39 40 41 35 36 37 35 36 37 14 14 14 13 13 -0.4433 -178.7719 178.8727 0.5441 0.3408 -179.0025 -178.9426 1.7141 53.5128 -62.4085 176.1066 -127.3719 116.7068 -4.778 -15.416 102.5149 -137.8535 166.9973 -75.0719 44.5597 -177.8473 0.8807 0.4321 179.1602 177.3727 -0.1982 23.4567 -94.6245 144.9953 -92.6656 149.2532 28.8729 146.0192 27.9379 -92.4423 -165.8428 -54.3287 70.5835 -141.799 -22.9523 94.0222 -23.8057 95.041 -147.9845 95.8533 -145.3 -28.3255 46.9002 -58.1076 95.6939 165.695 60.6871 -145.5113 -74.0151 -179.0229 -25.2214 -167.5833 14.1398 -46.0667 135.6564 73.0413 -105.2356 31.0689 -96.2687 143.3588 -125.872 117.8041 -10.158 -0.0972 179.2865 89.4197 -90.096 -89.8912 90.593 -36.797 79.0802 84.5001 -159.6226 -104.0633 11.8139 90.3083 -76.2013 -56.7525 136.7379 -63.6821 129.8083 -163.5102 -15.6153 -6.9073 -86.99 -179.8746 -0.27 -0.3508 179.2537 179.8731 0.2196 0.3495 -179.304 0.1849 179.7898 -179.4196 0.1852 -0.1824 -179.8011 179.4712 -0.1474 -0.0122 179.9252 -179.6147 0.3227 0.011 -179.9264 179.6274 -0.31 122.7439 -55.7505 24.631 -153.8635 -154.6985 26.807 -70.3633 109.7019 25.5347 -154.4 -155.1355 24.9297 12.9723 -179.2499 -165.4947 2.2831 -87.7106 -179.6033 92.3559 0.4632 97.1516 -142.9708 -22.4608 -178.3201 -58.4425 62.0675 -15.9739 103.7415 -135.5591 177.4105 -62.8742 57.8252 51.6547 -68.3551 171.5682 22.4515 -94.6327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0365146442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.35889999999984 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6.654002 5.868764 2.352901 3.288207 1.336524 2.960665 2.244530 4.038152 2.846642 0.000000 5.733702 5.182503 4.665508 4.212613 4.036381 4.066346 5.586491 5.201653 4.739716 4.846806 6.171086 6.425085 3.574343 3.097436 7.633412 8.845399 7.827919 10.046808 9.154766 10.164756 10.982938 9.496999 6.263682 6.587793 5.504024 3.662012 4.491102 2.341978 4.365010 2.650414 5.458718 4.089815 1.421882 0.000000 5.409644 5.151897 4.745852 3.980162 3.556337 4.385342 5.710585 4.875517 4.053765 4.557132 6.205126 6.296117 3.397034 2.562572 7.528602 8.665897 7.827810 9.890653 9.157984 10.090444 10.783611 9.565075 5.740829 5.912519 4.961689 4.373911 5.296255 3.230213 4.795065 3.715609 5.836328 4.323560 2.022425 1.095338 0.000000 5.416661 5.030738 4.765924 4.577623 4.208640 4.091660 5.744717 5.638941 4.996380 4.719055 5.841485 6.010760 4.154864 3.229511 7.100596 8.387313 7.124541 9.508118 8.403964 9.495737 10.492161 8.657199 5.925555 6.441872 5.095010 4.036101 4.676027 2.671028 4.958459 2.674525 5.971732 4.922385 2.082572 1.099464 1.800888 0.000000 6.827516 6.241214 5.625692 5.157819 5.079941 4.960748 6.478615 6.098535 5.724239 5.941083 7.226583 7.510926 4.392610 4.148299 8.701875 9.930551 8.839779 11.118175 10.146023 11.195548 12.065090 10.432594 7.306864 7.609973 6.488334 4.005027 4.797483 2.634539 4.751082 2.634202 5.923534 4.350429 2.081591 1.098811 1.799362 1.787022 0.000000 7.531889 5.978368 4.586581 3.884346 5.157825 4.592734 4.535475 3.851119 5.517645 6.191075 7.178776 7.997245 3.029754 5.325682 9.388829 10.114539 10.210989 11.489375 11.575322 12.141243 12.127246 12.271527 8.517818 8.286977 8.461018 3.658726 4.487212 4.359496 2.338795 5.451797 2.648807 1.420471 4.095064 5.253367 5.269629 6.140249 5.531279 0.000000 7.970947 6.642902 5.340923 4.398528 5.461328 5.361166 5.424383 4.357747 5.677064 6.656423 7.893416 8.585199 3.469966 5.520961 9.994922 10.732516 10.810637 12.118226 12.188264 12.769980 12.758482 12.876413 8.792690 8.476122 8.651151 4.369695 5.286347 4.793103 3.226023 5.828087 3.713460 2.020134 4.347916 5.288610 5.169325 6.280465 5.443973 1.094958 0.000000 8.394198 6.685114 5.235007 4.752453 6.123221 5.199219 4.991110 4.649011 6.514292 7.051831 7.815484 8.744485 3.981033 6.337082 10.107476 10.795745 10.934779 12.154246 12.279230 12.821405 12.765720 12.976403 9.465029 9.253191 9.455212 4.012424 4.645943 4.942465 2.638032 5.957673 2.625617 2.081849 4.921498 6.140251 6.262278 6.997424 6.343985 1.099177 1.801861 0.000000 6.870527 5.343886 4.016507 3.232980 4.571533 4.272837 3.883173 2.958831 4.843463 5.548610 6.533468 7.326460 2.607409 4.946744 8.705256 9.325773 9.630998 10.704961 10.974578 11.442371 11.285208 11.736235 7.871519 7.567379 7.950501 4.021516 4.822825 4.753212 2.661028 5.924346 2.676735 2.080062 4.345155 5.516032 5.410240 6.324991 5.981306 1.099815 1.800901 1.786089 0.000000 2.312543 4.503226 5.858369 5.822668 4.522285 6.350097 6.602800 6.150256 4.439751 3.590858 4.240255 2.892995 6.669034 4.734402 2.845633 3.284207 3.316589 4.051064 4.077605 4.379130 4.765729 4.805873 1.223690 2.048341 2.042848 8.739208 9.200824 8.284088 8.957115 8.827472 9.200880 9.157329 7.458416 7.316761 6.853931 6.868881 8.352524 9.653416 9.971989 10.570700 8.980511 0.000000 3.552269 4.241086 5.481056 5.916122 5.455180 6.305262 5.577234 5.762753 5.459277 4.263994 3.536931 2.981507 7.008191 6.276609 2.706150 1.728842 4.000112 2.700103 4.519910 3.987933 2.849003 5.608929 4.133346 4.256210 5.309368 8.970698 9.213697 9.149248 8.829566 9.918716 8.550971 9.324991 8.603518 9.085185 8.797082 8.827598 10.182277 9.513064 10.114896 10.158328 8.605622 3.858897 0.000000 3.564060 4.268913 5.472633 6.257432 5.478978 5.348441 6.182127 7.005760 6.153889 4.299120 3.549097 2.982788 6.905442 5.370486 2.706471 4.000424 1.728864 4.520140 2.700004 3.987895 5.609160 2.848590 4.108619 5.308462 4.070767 7.422011 7.470584 6.951581 8.179030 7.079541 8.442471 8.812397 6.720614 6.669818 6.810786 5.829597 7.599403 9.742233 10.300710 10.487296 9.330260 3.921924 5.403911 0.000000 6.802182 7.892474 9.320331 10.116036 9.364271 9.646597 9.619930 10.398501 9.626162 7.963873 6.723701 5.929789 11.076003 9.705912 4.515505 3.990569 3.990859 2.702520 2.702672 1.734850 2.857643 2.857951 6.863425 7.669410 7.541830 12.130646 12.092283 11.989468 12.558367 12.286825 12.447861 13.262002 11.695152 11.801134 11.739440 11.081755 12.811433 13.864132 14.502401 14.527335 13.159249 5.824533 5.393485 5.393517 0.000000 C16H18BCl3N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.35889999999984 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-.8592,.4071,1.3936;.5356,.7308,-.3009;1.9578,.9663,-.6867;2.576,1.4263,.6592;1.6649,.8579,1.7712;2.399,.0173,-1.0316;2.0803,1.6951,-1.4969;2.5701,2.5253,.7062;1.5186,1.535,2.6223;.4177,.6663,1.0582;-.6036,.5355,-.881;-1.4522,.3388,.182;3.6085,1.08,.7821;2.0178,-.1103,2.156;-2.8275,.1026,-.0485;-3.7298,1.1685,-.1164;-3.309,-1.201,-.2021;-5.085,.9481,-.34;-4.6602,-1.4446,-.4265;-5.5329,-.3616,-.4924;-5.7787,1.7863,-.3875;-5.024,-2.4647,-.5414;-1.4568,.2209,2.8527;-1.1244,1.2222,3.4898;-.8837,-.7677,3.3175;4.8862,-.863,-1.497;4.7311,-1.2007,-2.523;4.7017,-1.8741,-.4465;5.2679,.5454,-1.33;4.8281,-3.0547,-.6599;4.9812,1.3912,-2.1447;5.9506,.792,-.2113;4.3546,-1.3648,.7394;4.1793,-2.2995,1.7965;3.9471,-1.7102,2.69;3.3549,-2.9913,1.5715;5.0969,-2.8828,1.9549;6.3371,2.142,.0034;6.9054,2.1505,.9392;6.9592,2.5063,-.8263;5.4518,2.7889,.0891;-2.67,.073,2.7927;-3.1538,2.7854,.0908;-2.2101,-2.532,-.1029;-7.2208,-.651,-.7698; 0.3217129 0.0640546 0.0592578 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= 488 488 488 488 488 MxSgAt= 45 MxSgA2= 45. 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. One-electron integral symmetry used in STVInt 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= 490 490 490 490 490 MxSgAt= 45 MxSgA2= 45. 1 0.7607 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C C O O O O C H H H C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 35 35 35 -0.00005 -0.00022 0.00490 -0.00049 0.00000 0.00003 -0.00011 0.00010 -0.00000 0.00019 0.00049 0.00011 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.16484 -0.01257 -0.05352 -0.05317 0.05131 0.04849 0.00281 0.00025 0.00033 0.00006 0.00078 0.00059 0.00004 0.00003 0.00081 0.00073 0.00001 -0.00002 0.00003 0.00000 -0.05854 -0.25043 5.51038 -0.55362 0.00148 0.13947 -0.48995 0.42906 -0.00013 0.06054 0.15671 0.03658 0.16630 0.01560 -0.05025 0.02859 0.02569 -0.01921 -0.01198 0.02380 0.00288 0.00311 0.00666 -0.08369 -0.01834 185.31344 -56.18909 -60.17017 -59.77301 -31.10203 -29.39337 -1.70581 -0.15139 0.36803 0.26959 3.50032 2.61541 0.04393 0.13367 3.60884 3.28156 0.02800 -0.00671 0.01239 0.00124 -0.02089 -0.08936 1.96624 -0.19754 0.00053 0.04977 -0.17483 0.15310 -0.00005 0.02160 0.05592 0.01305 0.05934 0.00557 -0.01793 0.01020 0.00917 -0.00685 -0.00427 0.00849 0.00103 0.00111 0.00238 -0.02986 -0.00654 66.12444 -20.04966 -21.47021 -21.32850 -11.09798 -10.48829 -0.60868 -0.05402 0.13132 0.09620 1.24900 0.93324 0.01567 0.04770 1.28773 1.17094 0.00999 -0.00239 0.00442 0.00044 -0.01953 -0.08353 1.83807 -0.18467 0.00049 0.04652 -0.16343 0.14312 -0.00004 0.02019 0.05227 0.01220 0.05547 0.00520 -0.01676 0.00954 0.00857 -0.00641 -0.00400 0.00794 0.00096 0.00104 0.00222 -0.02792 -0.00612 61.81391 -18.74266 -20.07061 -19.93813 -10.37452 -9.80457 -0.56900 -0.05050 0.12276 0.08993 1.16758 0.87241 0.01465 0.04459 1.20378 1.09461 0.00934 -0.00224 0.00413 0.00041 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 0.000683 0.003192 0.000305 -0.000335 0.000187 0.011557 0.001775 -0.000466 -0.000077 0.000427 -0.000491 0.000209 -0.002495 0.000014 0.000629 0.000297 0.000512 0.000284 0.000390 0.000205 0.000188 0.000316 0.000298 0.000200 0.000174 0.813590 -0.008269 -0.056682 -0.036255 0.510740 0.437104 0.035233 0.041007 -0.001445 -0.001504 -0.001183 -0.002265 -0.001433 -0.000624 0.000008 -0.001951 0.000282 0.000266 0.000931 0.000104 -0.000148 -0.000796 -0.001364 0.001911 0.000953 -0.005174 -0.002404 0.001173 0.000760 -0.000434 -0.001558 -0.000750 0.005367 0.001078 -0.000226 -0.000220 -0.000339 -0.000088 -0.000157 -0.000190 -0.000083 -0.000157 -0.000001 0.000035 0.000133 -0.428900 0.062593 0.014572 -0.002016 -0.291493 -0.242280 -0.000830 -0.027545 0.001947 0.001699 -0.000033 0.001098 0.003708 0.001711 -0.000360 0.002256 -0.000073 -0.000147 -0.000491 -0.000118 -0.000535 -0.002396 0.001059 -0.001577 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NGot= 1572864000 LenX= 1572337478 LenY= 1572079922 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. 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2.36595 2.36926 2.37941 2.38343 2.38681 2.39437 2.40707 2.42321 2.43998 2.44436 2.45810 2.47747 2.48061 2.51097 2.52508 2.53808 2.57675 2.58543 2.59594 2.60107 2.63157 2.63601 2.67115 2.68166 2.68640 2.69244 2.69783 2.69957 2.70331 2.71815 2.72520 2.72626 2.73131 2.75255 2.76917 2.77584 2.79830 2.83532 2.83931 2.84744 2.86133 2.86705 2.88319 2.88745 2.89899 2.92438 2.92805 2.92956 2.95664 2.96011 2.97201 2.97901 3.00050 3.02650 3.03363 3.04334 3.04998 3.07786 3.08513 3.10900 3.13542 3.17090 3.17579 3.19481 3.24088 3.24578 3.26232 3.29406 3.30327 3.41335 3.44616 3.50096 3.51787 3.53095 3.59445 3.65467 3.70551 3.72996 3.75731 2-A. 2.16590262e+00 6.50388188e-01 -5.66231743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5052 1.6531 -1.4392 5.9255 -153.5207 -175.4552 -197.0684 11.8425 23.0237 0.1219 21.8274 -0.1071 -21.7203 11.8425 23.0237 0.1219 150.9611 27.9104 -76.6364 -0.6418 73.7749 24.1115 74.0929 -24.9249 13.1774 1.0350 -16723.6211 -2759.1549 -1776.5221 441.0408 308.9234 211.0524 -57.4255 205.6157 -0.6560 -3334.5287 -3280.1469 -722.9846 -5.1977 153.9590 -84.1316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2489.4807754 0.760691 0. 0.750089 4.77E-9 5.069E-6 14.4475378,-13.5174572,-0.9300806,19.9041037,-4.4487676,-4.5258876 C01 [X(C16H18B1Cl3N3O4)] 2.1635019 -0.2977282 -0.8157051 0.000021960 0.000007879 -0.000004813 -0.000002119 0.000000318 -0.000000562 -0.000007211 -0.000001947 0.000003087 -0.000002358 -0.000006076 0.000005747 0.000001971 -0.000000518 0.000002958 0.000012447 0.000003420 -0.000003637 0.000000264 -0.000000636 0.000000657 0.000001095 0.000000366 0.000000468 0.000001176 -0.000000819 -0.000000712 -0.000004787 -0.000006885 -0.000002226 0.000003395 -0.000009746 -0.000004408 -0.000009326 0.000017002 0.000011971 0.000014228 0.000006067 -0.000008961 -0.000001407 0.000007351 -0.000001131 -0.000004117 0.000000272 -0.000005922 0.000010960 0.000003415 -0.000001953 0.000002458 0.000000252 0.000006219 -0.000007213 -0.000000500 0.000001591 0.000004618 0.000000210 0.000002710 0.000003533 0.000004442 -0.000009641 -0.000000220 0.000000171 -0.000000837 -0.000002715 0.000002341 -0.000001418 -0.000010343 -0.000001370 -0.000013493 -0.000000015 -0.000000381 -0.000000584 -0.000001353 -0.000003018 0.000004907 -0.000012090 -0.000004064 0.000000462 0.000001470 -0.000001004 0.000001612 0.000004440 0.000004953 0.000000935 -0.000000133 -0.000000400 0.000001858 -0.000000736 -0.000000759 0.000000651 0.000001024 -0.000001843 0.000000912 0.000003476 -0.000005532 0.000002350 -0.000012016 -0.000006171 0.000003200 0.000004937 0.000002138 0.000002781 -0.000004606 -0.000005378 -0.000002114 0.000000126 -0.000000335 0.000000733 0.000000060 0.000000196 -0.000000132 -0.000004393 0.000001211 0.000001253 -0.000000308 -0.000000947 0.000001046 0.000001898 -0.000000840 0.000001682 -0.000001406 -0.000002700 -0.000000809 0.000002433 -0.000000222 0.000005707 -0.000001502 -0.000000521 0.000000162 -0.000004840 -0.000000259 -0.000002230 -0.000002754 0.000000868 -0.000000076 415.35889999999984 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-2.0583,1.2819,-.0328;-.6158,-.2207,-.7963;.8111,-.4772,-1.1499;1.3678,.9651,-1.2739;.4363,1.8632,-.4281;1.2928,-1.0277,-.3258;.9395,-1.076,-2.0596;1.3268,1.2823,-2.3263;.2399,2.8486,-.8693;-.779,1.0741,-.3938;-1.7276,-.8776,-.7277;-2.6064,.0676,-.2553;2.4054,1.0409,-.9295;.8048,2.0106,.5978;-3.9649,-.2707,-.0552;-4.8964,-.1099,-1.0855;-4.4009,-.7619,1.1791;-6.2356,-.4368,-.8993;-5.7355,-1.0952,1.3874;-6.6379,-.927,.3404;-6.9524,-.304,-1.7084;-6.0638,-1.4739,2.3543;-2.7004,2.6235,.5226;-2.421,3.5018,-.2957;-2.114,2.8525,1.5835;3.8203,-1.5934,.3592;3.7114,-2.6766,.4344;3.6302,-.8343,1.6032;4.1529,-1.0674,-.9712;3.7998,-1.3278,2.6909;3.8691,-1.6585,-1.9868;4.7884,.1047,-.9463;3.2266,.4254,1.4119;3.0432,1.21,2.5834;2.7622,2.2113,2.2396;2.2486,.787,3.2147;3.9721,1.257,3.1686;5.1259,.6626,-2.2083;5.6608,1.5941,-1.9959;5.7651,-.0247,-2.7803;4.2189,.8692,-2.7951;-3.9057,2.4787,.6762;-4.3775,.5146,-2.6118;-3.2662,-.9499,2.4698;-8.3055,-1.3369,.587; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 129 C1[X(C16H18BCl3N3O4)] 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 0 415.35889999999984 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-2.0583,1.2819,-.0328;-.6158,-.2207,-.7963;.8111,-.4772,-1.1499;1.3678,.9651,-1.2739;.4363,1.8632,-.4281;1.2928,-1.0277,-.3258;.9395,-1.076,-2.0596;1.3268,1.2823,-2.3263;.2399,2.8486,-.8693;-.779,1.0741,-.3938;-1.7276,-.8776,-.7277;-2.6064,.0676,-.2553;2.4054,1.0409,-.9295;.8048,2.0106,.5978;-3.9649,-.2707,-.0552;-4.8964,-.1099,-1.0855;-4.4009,-.7619,1.1791;-6.2356,-.4368,-.8993;-5.7355,-1.0952,1.3874;-6.6379,-.927,.3404;-6.9524,-.304,-1.7084;-6.0638,-1.4739,2.3543;-2.7004,2.6235,.5226;-2.421,3.5018,-.2957;-2.114,2.8525,1.5835;3.8203,-1.5934,.3592;3.7114,-2.6766,.4344;3.6302,-.8343,1.6032;4.1529,-1.0674,-.9712;3.7998,-1.3278,2.6909;3.8691,-1.6585,-1.9868;4.7884,.1047,-.9463;3.2266,.4254,1.4119;3.0432,1.21,2.5834;2.7622,2.2113,2.2396;2.2486,.787,3.2147;3.9721,1.257,3.1686;5.1259,.6626,-2.2083;5.6608,1.5941,-1.9959;5.7651,-.0247,-2.7803;4.2189,.8692,-2.7951;-3.9057,2.4787,.6762;-4.3775,.5146,-2.6118;-3.2662,-.9499,2.4698;-8.3055,-1.3369,.587; 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_2COOMe_add2.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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 26 12 15 32 33 41 35 16 17 18 43 19 44 20 21 20 22 45 24 25 42 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3454 1.3507 1.5876 1.4923 1.3657 1.2932 1.5509 1.1019 1.0966 1.5458 1.1 1.096 1.0974 1.4494 1.1 2.6791 1.3743 1.4143 2.5604 2.5565 2.6074 2.5626 1.3982 1.3981 1.391 1.7288 1.3912 1.7289 1.3925 1.0891 1.3924 1.0891 1.7349 1.2325 1.2336 1.2237 1.0912 1.4696 1.4688 1.2064 1.3365 1.2089 1.3335 1.4205 1.4219 1.0953 1.0995 1.0988 1.095 1.0992 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 1 1 2 2 1 1 11 4 4 4 32 32 33 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 6 6 6 27 27 28 26 26 30 26 26 31 13 13 29 13 13 28 33 33 33 35 35 36 14 32 32 32 39 39 40 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 10 10 10 11 12 12 12 13 13 13 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 32 32 32 33 33 33 34 34 34 34 34 34 35 38 38 38 38 38 38 41 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 26 2 5 5 12 11 15 15 32 33 41 33 41 41 35 16 17 17 18 43 43 19 44 44 20 21 21 20 22 22 19 45 45 24 25 42 25 42 42 27 28 29 28 29 29 30 33 33 31 32 32 29 38 38 28 34 34 35 36 37 36 37 37 34 39 40 41 40 41 41 38 101.697 127.5123 130.7865 110.3057 138.3655 111.2948 101.6729 109.0669 113.7271 111.5589 113.5453 107.2385 106.2762 109.3476 112.2742 109.4805 111.0025 108.4208 114.1776 101.6474 112.7197 110.3892 108.3334 109.3786 135.1658 109.8255 136.0145 114.1426 102.6306 114.55 125.5558 119.891 148.6348 125.1212 115.4112 67.6048 47.4591 114.5845 149.7591 120.5383 120.568 118.892 121.0432 119.48 119.4756 121.0327 119.5089 119.4575 118.6875 120.3695 120.9417 118.6951 120.3606 120.9432 121.6485 119.168 119.1835 106.1552 105.3942 110.0156 109.3264 113.0118 112.4738 97.6474 89.1618 84.6299 116.1934 116.1414 127.6622 122.2561 113.8752 123.8503 122.185 113.9423 123.8727 82.9886 94.7807 116.2218 117.0647 125.4714 116.1791 106.1936 110.7266 110.6875 110.2745 110.184 108.7644 108.999 106.1312 110.7858 110.5999 110.4135 110.2777 108.6289 101.7835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 2 4 7 3 3 3 8 8 8 13 13 13 3 3 3 5 5 5 8 8 8 4 4 9 9 14 14 4 9 10 3 3 3 2 2 1 1 11 11 4 4 33 33 41 41 4 4 32 32 41 41 4 32 33 5 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 21 21 17 17 22 22 6 6 27 27 29 29 6 6 27 27 28 28 26 26 30 30 26 26 31 31 13 13 13 29 29 29 13 13 13 28 28 28 33 36 37 32 39 40 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 38 38 38 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 26 26 26 12 12 15 15 15 15 32 32 32 32 32 32 33 33 33 33 33 33 41 41 41 35 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 32 32 32 32 38 38 38 38 38 38 34 34 34 34 34 34 35 35 35 41 41 41 2 5 2 5 11 15 11 15 24 25 42 24 25 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 26 26 26 9 10 14 9 10 14 9 10 14 32 33 41 32 33 41 32 33 41 1 2 1 2 1 2 35 35 35 27 28 29 1 15 16 17 16 17 29 38 29 38 29 38 28 34 28 34 28 34 38 38 38 34 18 43 18 43 19 44 19 44 20 21 20 21 20 22 20 22 19 45 19 45 18 45 18 45 30 33 30 33 30 33 31 32 31 32 31 32 13 34 13 34 13 38 13 38 39 40 41 39 40 41 35 36 37 35 36 37 14 14 14 13 13 13 -0.4433 -178.7719 178.8727 0.5441 0.3408 -179.0025 -178.9426 1.7141 53.5128 -62.4085 176.1066 -127.3719 116.7068 -4.778 -15.416 102.5149 -137.8535 166.9973 -75.0719 44.5597 -177.8473 0.8807 0.4321 179.1602 177.3727 -0.1982 23.4567 -94.6245 144.9953 -92.6656 149.2532 28.8729 146.0192 27.9379 -92.4423 -165.8428 -54.3287 70.5835 -141.799 -22.9523 94.0222 -23.8057 95.041 -147.9845 95.8533 -145.3 -28.3255 46.9002 -58.1076 95.6939 165.695 60.6871 -145.5113 -74.0151 -179.0229 -25.2214 -167.5833 14.1398 -46.0667 135.6564 73.0413 -105.2356 31.0689 -96.2687 143.3588 -125.872 117.8041 -10.158 -0.0972 179.2865 89.4197 -90.096 -89.8912 90.593 -36.797 79.0802 84.5001 -159.6226 -104.0633 11.8139 90.3083 -76.2013 -56.7525 136.7379 -63.6821 129.8083 -163.5102 -15.6153 -6.9073 -86.99 -179.8746 -0.27 -0.3508 179.2537 179.8731 0.2196 0.3495 -179.304 0.1849 179.7898 -179.4196 0.1852 -0.1824 -179.8011 179.4712 -0.1474 -0.0122 179.9252 -179.6147 0.3227 0.011 -179.9264 179.6274 -0.31 122.7439 -55.7505 24.631 -153.8635 -154.6985 26.807 -70.3633 109.7019 25.5347 -154.4 -155.1355 24.9297 12.9723 -179.2499 -165.4947 2.2831 -87.7106 -179.6033 92.3559 0.4632 97.1516 -142.9708 -22.4608 -178.3201 -58.4425 62.0675 -15.9739 103.7415 -135.5591 177.4105 -62.8742 57.8252 51.6547 -68.3551 171.5682 22.4515 -94.6327 144.2399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00017 0.00035 0.00049 0.00060 0.00065 0.00121 0.00147 0.00154 0.00219 0.00228 0.00383 0.00409 0.00482 0.00551 0.00708 0.00730 0.00942 0.00950 0.01074 0.01149 0.01654 0.01686 0.01725 0.01808 0.01835 0.02154 0.02372 0.02445 0.02448 0.02689 0.03063 0.03183 0.03281 0.03331 0.03362 0.03382 0.03427 0.03832 0.03925 0.04098 0.04169 0.04215 0.04425 0.04684 0.04738 0.04920 0.05314 0.05405 0.05491 0.05638 0.06259 0.06335 0.07371 0.08183 0.08467 0.08975 0.10299 0.10714 0.10833 0.10896 0.11251 0.11300 0.11316 0.12253 0.12850 0.14348 0.14485 0.14733 0.15569 0.16646 0.17060 0.17264 0.17498 0.18038 0.18719 0.19020 0.20599 0.20881 0.21136 0.21447 0.21820 0.22199 0.23080 0.23104 0.23424 0.25161 0.25234 0.27193 0.27720 0.27865 0.27888 0.28422 0.29163 0.29766 0.30509 0.30837 0.31310 0.31882 0.33043 0.33818 0.34071 0.34283 0.34451 0.34462 0.34542 0.34743 0.35026 0.35348 0.35567 0.36002 0.37135 0.37241 0.37265 0.37327 0.40851 0.41529 0.42464 0.45084 0.45184 0.45371 0.47106 0.49920 0.50489 0.52352 0.53425 0.66186 0.89611 0.91291 Angle between quadratic step and forces= 77.00 degrees. 1 2 3 0.00538151 0.00003404 0.00000000 0.00002372 0.00000750 0.00000750 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 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 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 2.54251 2.55245 3.00016 2.81995 2.58089 2.44372 2.93085 2.08229 2.07228 2.92123 2.07866 2.07105 2.07370 2.73893 2.07878 5.06269 2.59708 2.67262 4.83838 4.83100 4.92729 4.84256 2.64231 2.64210 2.62869 3.26704 2.62897 3.26708 2.63148 2.05802 2.63135 2.05802 3.27839 2.32912 2.33114 2.31244 2.06207 2.77721 2.77558 2.27974 2.52566 2.28448 2.52000 2.68430 2.68697 2.06989 2.07769 2.07645 2.06917 2.07714 2.07835 1.77495 2.22551 2.28265 1.92520 2.41493 1.94246 1.77453 1.90358 1.98491 1.94707 1.98174 1.87166 1.85487 1.90848 1.95955 1.91080 1.93736 1.89230 1.99278 1.77408 1.96733 1.92666 1.89077 1.90902 2.35909 1.91682 2.37390 1.99216 1.79124 1.99928 2.19136 2.09249 2.59417 2.18378 2.01431 1.17993 0.82832 1.99988 2.61379 2.10379 2.10431 2.07506 2.11260 2.08532 2.08524 2.11242 2.08582 2.08493 2.07149 2.10084 2.11083 2.07162 2.10069 2.11086 2.12317 2.07987 2.08014 1.85276 1.83948 1.92013 1.90811 1.97243 1.96304 1.70427 1.55617 1.47707 2.02796 2.02705 2.22813 2.13377 1.98750 2.16159 2.13253 1.98867 2.16199 1.44842 1.65423 2.02845 2.04317 2.18989 2.02771 1.85343 1.93254 1.93186 1.92465 1.92307 1.89830 1.90239 1.85234 1.93358 1.93033 1.92708 1.92471 1.89593 1.77646 -0.00774 -3.12016 3.12192 0.00950 0.00595 -3.12418 -3.12314 0.02992 0.93397 -1.08923 3.07364 -2.22306 2.03692 -0.08339 -0.26906 1.78922 -2.40600 2.91465 -1.31025 0.77771 -3.10402 0.01537 0.00754 3.12694 3.09574 -0.00346 0.40940 -1.65151 2.53064 -1.61732 2.60496 0.50393 2.54852 0.48761 -1.61342 -2.89450 -0.94821 1.23191 -2.47486 -0.40059 1.64100 -0.41549 1.65878 -2.58282 1.67296 -2.53596 -0.49437 0.81856 -1.01417 1.67017 2.89192 1.05919 -2.53965 -1.29181 -3.12454 -0.44020 -2.92488 0.24679 -0.80402 2.36765 1.27481 -1.83671 0.54225 -1.68021 2.50208 -2.19688 2.05607 -0.17729 -0.00170 3.12914 1.56067 -1.57247 -1.56890 1.58115 -0.64223 1.38021 1.47481 -2.78594 -1.81625 0.20619 1.57618 -1.32996 -0.99052 2.38653 -1.11146 2.26558 -2.85379 -0.27254 -0.12056 -1.51826 -3.13940 -0.00471 -0.00612 3.12857 3.13938 0.00383 0.00610 -3.12944 0.00323 3.13792 -3.13146 0.00323 -0.00318 -3.13812 3.13236 -0.00257 -0.00021 3.14029 -3.13487 0.00563 0.00019 -3.14031 3.13509 -0.00541 2.14229 -0.97303 0.42989 -2.68543 -2.70000 0.46787 -1.22807 1.91466 0.44567 -2.69479 -2.70763 0.43511 0.22641 -3.12850 -2.88843 0.03985 -1.53084 -3.13467 1.61191 0.00808 1.69561 -2.49531 -0.39202 -3.11227 -1.02001 1.08328 -0.27880 1.81063 -2.36595 3.09640 -1.09736 1.00924 0.90154 -1.19302 2.99443 0.39185 -1.65165 2.51746 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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7.815484 8.744485 3.981033 6.337082 10.107476 10.795745 10.934779 12.154246 12.279230 12.821405 12.765720 12.976403 9.465029 9.253191 9.455212 4.012424 4.645943 4.942465 2.638032 5.957673 2.625617 2.081849 4.921498 6.140251 6.262278 6.997424 6.343985 1.099177 1.801861 0.000000 6.870527 5.343886 4.016507 3.232980 4.571533 4.272837 3.883173 2.958831 4.843463 5.548610 6.533468 7.326460 2.607409 4.946744 8.705256 9.325773 9.630998 10.704961 10.974578 11.442371 11.285208 11.736235 7.871519 7.567379 7.950501 4.021516 4.822825 4.753212 2.661028 5.924346 2.676735 2.080062 4.345155 5.516032 5.410240 6.324991 5.981306 1.099815 1.800901 1.786089 0.000000 2.312543 4.503226 5.858369 5.822668 4.522285 6.350097 6.602800 6.150256 4.439751 3.590858 4.240255 2.892995 6.669034 4.734402 2.845633 3.284207 3.316589 4.051064 4.077605 4.379130 4.765729 4.805873 1.223690 2.048341 2.042848 8.739208 9.200824 8.284088 8.957115 8.827472 9.200880 9.157329 7.458416 7.316761 6.853931 6.868881 8.352524 9.653416 9.971989 10.570700 8.980511 0.000000 3.552269 4.241086 5.481056 5.916122 5.455180 6.305262 5.577234 5.762753 5.459277 4.263994 3.536931 2.981507 7.008191 6.276609 2.706150 1.728842 4.000112 2.700103 4.519910 3.987933 2.849003 5.608929 4.133346 4.256210 5.309368 8.970698 9.213697 9.149248 8.829566 9.918716 8.550971 9.324991 8.603518 9.085185 8.797082 8.827598 10.182277 9.513064 10.114896 10.158328 8.605622 3.858897 0.000000 3.564060 4.268913 5.472633 6.257432 5.478978 5.348441 6.182127 7.005760 6.153889 4.299120 3.549097 2.982788 6.905442 5.370486 2.706471 4.000424 1.728864 4.520140 2.700004 3.987895 5.609160 2.848590 4.108619 5.308462 4.070767 7.422011 7.470584 6.951581 8.179030 7.079541 8.442471 8.812397 6.720614 6.669818 6.810786 5.829597 7.599403 9.742233 10.300710 10.487296 9.330260 3.921924 5.403911 0.000000 6.802182 7.892474 9.320331 10.116036 9.364271 9.646597 9.619930 10.398501 9.626162 7.963873 6.723701 5.929789 11.076003 9.705912 4.515505 3.990569 3.990859 2.702520 2.702672 1.734850 2.857643 2.857951 6.863425 7.669410 7.541830 12.130646 12.092283 11.989468 12.558367 12.286825 12.447861 13.262002 11.695152 11.801134 11.739440 11.081755 12.811433 13.864132 14.502401 14.527335 13.159249 5.824533 5.393485 5.393517 0.000000 C16H18BCl3N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.35889999999984 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-.8592,.4071,1.3936;.5356,.7308,-.3009;1.9578,.9663,-.6867;2.576,1.4263,.6592;1.6649,.8579,1.7712;2.399,.0173,-1.0316;2.0803,1.6951,-1.4969;2.5701,2.5253,.7062;1.5186,1.535,2.6223;.4177,.6663,1.0582;-.6036,.5355,-.881;-1.4522,.3388,.182;3.6085,1.08,.7821;2.0178,-.1103,2.156;-2.8275,.1026,-.0485;-3.7298,1.1685,-.1164;-3.309,-1.201,-.2021;-5.085,.9481,-.34;-4.6602,-1.4446,-.4265;-5.5329,-.3616,-.4924;-5.7787,1.7863,-.3875;-5.024,-2.4647,-.5414;-1.4568,.2209,2.8527;-1.1244,1.2222,3.4898;-.8837,-.7677,3.3175;4.8862,-.863,-1.497;4.7311,-1.2007,-2.523;4.7017,-1.8741,-.4465;5.2679,.5454,-1.33;4.8281,-3.0547,-.6599;4.9812,1.3912,-2.1447;5.9506,.792,-.2113;4.3546,-1.3648,.7394;4.1793,-2.2995,1.7965;3.9471,-1.7102,2.69;3.3549,-2.9913,1.5715;5.0969,-2.8828,1.9549;6.3371,2.142,.0034;6.9054,2.1505,.9392;6.9592,2.5063,-.8263;5.4518,2.7889,.0891;-2.67,.073,2.7927;-3.1538,2.7854,.0908;-2.2101,-2.532,-.1029;-7.2208,-.651,-.7698; 0.3217129 0.0640546 0.0592578 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. One-electron integral symmetry used in STVInt 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= 490 490 490 490 490 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -2489.48077544010 -2489.48077544 1 0.7607 2.476068652300e+03 -1.170292892638e+04 3.816049045547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572337478 LenY= 1572079922 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. 0.7607 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13726 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 8.22D-14 1.00D-09 XBig12= 2.38D+02 4.18D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 8.22D-14 1.00D-09 XBig12= 2.57D+01 8.99D-01. 135 vectors produced by pass 2 Test12= 8.22D-14 1.00D-09 XBig12= 1.29D+00 3.88D-01. 135 vectors produced by pass 3 Test12= 8.22D-14 1.00D-09 XBig12= 2.83D-02 2.39D-02. 135 vectors produced by pass 4 Test12= 8.22D-14 1.00D-09 XBig12= 3.60D-04 1.90D-03. 135 vectors produced by pass 5 Test12= 8.22D-14 1.00D-09 XBig12= 3.43D-06 1.75D-04. 135 vectors produced by pass 6 Test12= 8.22D-14 1.00D-09 XBig12= 3.45D-08 1.59D-05. 82 vectors produced by pass 7 Test12= 8.22D-14 1.00D-09 XBig12= 3.01D-10 1.16D-06. 17 vectors produced by pass 8 Test12= 8.22D-14 1.00D-09 XBig12= 2.25D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 8.22D-14 1.00D-09 XBig12= 2.08D-14 1.05D-08. 3 vectors produced by pass 10 Test12= 8.22D-14 1.00D-09 XBig12= 4.01D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1050 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.529 12.765 233.313 13.132 0.766 190.199 284.514 4.051 281.216 16.104 0.586 227.773 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C C O O O O C H H H C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 35 35 35 -0.00006 -0.00019 0.00481 -0.00049 0.00000 0.00004 -0.00012 0.00010 -0.00000 0.00019 0.00057 0.00013 0.00004 0.00000 -0.00003 0.00003 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.16497 -0.01258 -0.05355 -0.05315 0.05128 0.04845 0.00292 0.00037 0.00033 0.00006 0.00079 0.00058 0.00007 0.00003 0.00080 0.00073 0.00000 -0.00000 -0.00000 -0.00000 -0.06397 -0.20839 5.41051 -0.54711 0.00023 0.19158 -0.52824 0.43841 -0.00225 0.06168 0.18490 0.04307 0.16943 0.01480 -0.03850 0.03582 0.04230 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5263 12.8807 22.8522 26.7992 36.9585 39.5028 47.7183 52.5615 60.4253 70.3722 81.4424 88.4281 103.3959 116.8093 138.0167 145.7539 153.9662 158.2372 167.6814 176.4362 186.4297 194.8066 196.7513 209.8580 220.5329 223.5320 260.6184 270.4894 276.4323 322.4461 370.5018 389.5026 392.5121 393.3749 415.2564 442.8179 530.4990 544.7601 554.5986 555.8462 559.1243 578.3707 626.9000 635.2482 640.6637 661.1884 705.8352 734.0666 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2489.4807754 0.760691 0. 0.750089 2.904E-9 5.079E-6 0.3321621 0.3607936 -2489.1199818 -2489.1190376 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-2.0583,1.2819,-.0328;-.6158,-.2207,-.7963;.8111,-.4772,-1.1499;1.3678,.9651,-1.2739;.4363,1.8632,-.4281;1.2928,-1.0277,-.3258;.9395,-1.076,-2.0596;1.3268,1.2823,-2.3263;.2399,2.8486,-.8693;-.779,1.0741,-.3938;-1.7276,-.8776,-.7277;-2.6064,.0676,-.2553;2.4054,1.0409,-.9295;.8048,2.0106,.5978;-3.9649,-.2707,-.0552;-4.8964,-.1099,-1.0855;-4.4009,-.7619,1.1791;-6.2356,-.4368,-.8993;-5.7355,-1.0952,1.3874;-6.6379,-.927,.3404;-6.9524,-.304,-1.7084;-6.0638,-1.4739,2.3543;-2.7004,2.6235,.5226;-2.421,3.5018,-.2957;-2.114,2.8525,1.5835;3.8203,-1.5934,.3592;3.7114,-2.6766,.4344;3.6302,-.8343,1.6032;4.1529,-1.0674,-.9712;3.7998,-1.3278,2.6909;3.8691,-1.6585,-1.9868;4.7884,.1047,-.9463;3.2266,.4254,1.4119;3.0432,1.21,2.5834;2.7622,2.2113,2.2396;2.2486,.787,3.2147;3.9721,1.257,3.1686;5.1259,.6626,-2.2083;5.6608,1.5941,-1.9959;5.7651,-.0247,-2.7803;4.2189,.8692,-2.7951;-3.9057,2.4787,.6762;-4.3775,.5146,-2.6118;-3.2662,-.9499,2.4698;-8.3055,-1.3369,.587; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C16H18BCl3N3O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.35889999999984 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-2.0583,1.2819,-.0328;-.6158,-.2207,-.7963;.8111,-.4772,-1.1499;1.3678,.9651,-1.2739;.4363,1.8632,-.4281;1.2928,-1.0277,-.3258;.9395,-1.076,-2.0596;1.3268,1.2823,-2.3263;.2399,2.8486,-.8693;-.779,1.0741,-.3938;-1.7276,-.8776,-.7277;-2.6064,.0676,-.2553;2.4054,1.0409,-.9295;.8048,2.0106,.5978;-3.9649,-.2707,-.0552;-4.8964,-.1099,-1.0855;-4.4009,-.7619,1.1791;-6.2356,-.4368,-.8993;-5.7355,-1.0952,1.3874;-6.6379,-.927,.3404;-6.9524,-.304,-1.7084;-6.0638,-1.4739,2.3543;-2.7004,2.6235,.5226;-2.421,3.5018,-.2957;-2.114,2.8525,1.5835;3.8203,-1.5934,.3592;3.7114,-2.6766,.4344;3.6302,-.8343,1.6032;4.1529,-1.0674,-.9712;3.7998,-1.3278,2.6909;3.8691,-1.6585,-1.9868;4.7884,.1047,-.9463;3.2266,.4254,1.4119;3.0432,1.21,2.5834;2.7622,2.2113,2.2396;2.2486,.787,3.2147;3.9721,1.257,3.1686;5.1259,.6626,-2.2083;5.6608,1.5941,-1.9959;5.7651,-.0247,-2.7803;4.2189,.8692,-2.7951;-3.9057,2.4787,.6762;-4.3775,.5146,-2.6118;-3.2662,-.9499,2.4698;-8.3055,-1.3369,.587; chk=4tay_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_2COOMe_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1278 A 1122 A 1122 1737 1278 112 111 2921.3679600093 45 45 45 1.00e+00 60 F 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 -0.0375069128 0.000000 2.218533 0.000000 3.546273 1.492252 0.000000 3.657705 2.359819 1.550940 0.000000 2.591737 2.363307 2.477692 1.545848 0.000000 4.080468 2.124925 1.101902 2.208068 3.016853 0.000000 4.319128 2.178595 1.096603 2.228627 3.399107 1.770004 0.000000 4.088943 2.893736 2.178476 1.099978 2.175711 3.056014 2.404761 0.000000 2.904492 3.187216 3.386130 2.232346 1.097355 4.053336 4.160386 2.399487 0.000000 1.345439 1.365746 2.346614 2.322719 1.449381 2.952019 3.217313 2.865740 2.100746 0.000000 2.292521 1.293162 2.604540 3.643496 3.504838 3.050727 2.987797 4.068191 4.216093 2.195526 0.000000 1.350696 2.082844 3.574386 4.199597 3.537162 4.050726 4.139636 4.608060 4.026402 2.090800 1.374316 0.000000 4.559299 3.276775 2.212484 1.095955 2.192072 2.425149 2.811991 1.781276 2.821506 3.229332 4.561058 5.149744 0.000000 3.020979 2.990133 3.040377 2.216596 1.100045 3.212896 4.075194 3.058344 1.781485 2.090183 4.063491 4.017404 2.415547 0.000000 2.458907 3.430536 4.904249 5.608036 4.905407 5.318859 5.359103 5.964257 5.298420 3.474665 2.413759 1.414289 6.562484 5.327432 0.000000 3.331692 4.291803 5.719679 6.358531 5.723861 6.302850 5.995030 6.496623 5.931359 4.339753 3.280044 2.442321 7.393612 6.311452 1.398248 0.000000 3.336706 4.303785 5.715840 6.502123 5.733478 5.895290 6.253665 7.019530 6.226467 4.354686 3.285714 2.442588 7.350027 5.926639 1.398139 2.408110 0.000000 4.599428 5.624905 7.051275 7.740598 7.072900 7.573312 7.296389 7.885535 7.261338 5.684462 4.532742 3.720280 8.766529 7.602588 2.428196 1.391043 2.791310 0.000000 4.603149 5.634225 7.048229 7.860228 7.080851 7.234396 7.512499 8.325866 7.506745 5.696060 4.536950 3.720497 8.729550 7.283220 2.428105 2.791109 1.391193 2.431634 0.000000 5.098164 6.169024 7.609937 8.383125 7.643282 7.959291 7.949822 8.684997 7.938693 6.234611 5.025365 4.194939 9.341693 8.005657 2.780655 2.394537 2.394699 1.392519 1.392448 0.000000 5.410651 6.402475 7.785518 8.427631 7.805671 8.391611 7.937407 8.452444 7.897624 6.460548 5.346918 4.597560 9.486040 8.417317 3.414572 2.157048 3.880352 1.089055 3.419211 2.164405 0.000000 5.416279 6.416956 7.780539 8.622065 7.818457 7.842294 8.287748 9.171989 8.295272 6.478652 5.353177 4.597843 9.425211 7.899678 3.414437 3.880152 2.157088 3.419232 1.089055 2.164355 4.320156 0.000000 1.587616 3.764940 4.974137 4.746303 3.364567 5.476908 5.796802 5.112069 3.260857 2.632896 3.842786 2.673296 5.539159 3.559169 3.210801 3.857476 3.844971 4.887277 4.877346 5.305061 5.623845 5.608575 0.000000 2.264625 4.167316 5.196945 4.663277 3.296393 5.857409 5.946467 4.805747 2.799259 2.932485 4.454905 3.439393 5.454512 3.664380 4.083285 4.449256 4.926895 5.516212 5.911954 6.148306 6.083903 6.711920 1.232517 0.000000 2.254340 4.165672 5.207141 4.883579 3.395422 5.505224 6.166753 5.439761 3.399536 2.975643 4.405007 3.373303 5.479216 3.193702 3.983139 4.862219 4.296216 5.828533 5.360770 6.024604 6.649090 5.908674 1.233589 2.011766 0.000000 6.555832 4.785202 3.546613 3.902268 4.900984 2.679060 3.796933 4.658251 5.836071 5.369888 5.698478 6.666225 3.256084 4.705214 7.907642 8.959270 8.303746 10.200106 9.623798 10.479401 11.044840 10.084095 7.767097 8.083506 7.515333 0.000000 7.012621 5.125434 3.969747 4.655366 5.663896 3.024261 4.057686 5.383376 6.654176 5.909012 5.845439 6.922437 4.169562 5.517641 8.059368 9.109974 8.368390 10.282863 9.625544 10.496514 11.132698 10.034203 8.319165 8.735585 8.113263 1.091201 0.000000 6.286038 4.915571 3.956581 4.078501 4.648044 3.036774 4.551250 5.022656 5.583136 5.202981 5.843037 6.569845 3.380974 4.133702 7.794503 8.969801 8.042691 10.186023 9.371798 10.345896 11.101358 9.744055 7.293874 7.682749 6.825603 1.469637 2.183181 0.000000 6.706635 4.846416 3.398210 3.461138 4.764097 2.932255 3.392682 3.917176 5.536852 5.407653 5.888601 6.891184 2.738649 4.810970 8.208106 9.100534 8.825268 10.407864 10.165798 10.871125 11.155912 10.751949 7.925980 8.034249 7.820828 1.468773 2.181810 2.637217 0.000000 6.967548 5.734451 4.940411 5.185720 5.587877 3.933920 5.550785 6.172605 6.541436 6.020774 6.514725 7.187973 4.545562 4.949374 8.303603 9.558708 8.358140 10.695474 9.626770 10.706605 11.662440 9.870410 7.909921 8.422775 7.326282 2.346841 2.630260 1.206386 3.688253 0.000000 6.899187 4.857856 3.383388 3.694358 5.159117 3.129539 2.987812 3.902199 5.893560 5.622246 5.789516 6.921664 3.247638 5.434395 8.187159 8.946780 8.900602 10.236228 10.195611 10.786490 10.909536 10.841648 8.233516 8.309850 8.300202 2.347395 2.631300 3.691105 1.208892 4.689845 0.000000 7.007023 5.416094 4.024826 3.542392 4.722529 3.726479 4.177016 3.908218 5.312629 5.678130 6.593287 7.427112 2.560362 4.678238 8.806617 9.688218 9.471700 11.037429 10.846125 11.544752 11.772664 11.452346 8.036425 7.996178 7.848145 2.350594 3.286646 2.953498 1.333528 4.032192 2.244263 0.000000 5.545398 4.478626 3.634890 3.310637 3.638591 2.978396 4.419976 4.279997 4.471758 4.441436 5.551573 6.077147 2.556453 3.006825 7.372613 8.515129 7.722933 9.778500 9.090197 10.014290 10.671525 9.529246 6.383724 6.654002 5.868764 2.352901 3.288207 1.336524 2.960665 2.244530 4.038152 2.846642 0.000000 5.733702 5.182503 4.665508 4.212613 4.036381 4.066346 5.586491 5.201653 4.739716 4.846806 6.171086 6.425085 3.574343 3.097436 7.633412 8.845399 7.827919 10.046808 9.154766 10.164756 10.982938 9.496999 6.263682 6.587793 5.504024 3.662012 4.491102 2.341978 4.365010 2.650414 5.458718 4.089815 1.421882 0.000000 5.409644 5.151897 4.745852 3.980162 3.556337 4.385342 5.710585 4.875517 4.053765 4.557132 6.205126 6.296117 3.397034 2.562572 7.528602 8.665897 7.827810 9.890653 9.157984 10.090444 10.783611 9.565075 5.740829 5.912519 4.961689 4.373911 5.296255 3.230213 4.795065 3.715609 5.836328 4.323560 2.022425 1.095338 0.000000 5.416661 5.030738 4.765924 4.577623 4.208640 4.091660 5.744717 5.638941 4.996380 4.719055 5.841485 6.010760 4.154864 3.229511 7.100596 8.387313 7.124541 9.508118 8.403964 9.495737 10.492161 8.657199 5.925555 6.441872 5.095010 4.036101 4.676027 2.671028 4.958459 2.674525 5.971732 4.922385 2.082572 1.099464 1.800888 0.000000 6.827516 6.241214 5.625692 5.157819 5.079941 4.960748 6.478615 6.098535 5.724239 5.941083 7.226583 7.510926 4.392610 4.148299 8.701875 9.930551 8.839779 11.118175 10.146023 11.195548 12.065090 10.432594 7.306864 7.609973 6.488334 4.005027 4.797483 2.634539 4.751082 2.634202 5.923534 4.350429 2.081591 1.098811 1.799362 1.787022 0.000000 7.531889 5.978368 4.586581 3.884346 5.157825 4.592734 4.535475 3.851119 5.517645 6.191075 7.178776 7.997245 3.029754 5.325682 9.388829 10.114539 10.210989 11.489375 11.575322 12.141243 12.127246 12.271527 8.517818 8.286977 8.461018 3.658726 4.487212 4.359496 2.338795 5.451797 2.648807 1.420471 4.095064 5.253367 5.269629 6.140249 5.531279 0.000000 7.970947 6.642902 5.340923 4.398528 5.461328 5.361166 5.424383 4.357747 5.677064 6.656423 7.893416 8.585199 3.469966 5.520961 9.994922 10.732516 10.810637 12.118226 12.188264 12.769980 12.758482 12.876413 8.792690 8.476122 8.651151 4.369695 5.286347 4.793103 3.226023 5.828087 3.713460 2.020134 4.347916 5.288610 5.169325 6.280465 5.443973 1.094958 0.000000 8.394198 6.685114 5.235007 4.752453 6.123221 5.199219 4.991110 4.649011 6.514292 7.051831 7.815484 8.744485 3.981033 6.337082 10.107476 10.795745 10.934779 12.154246 12.279230 12.821405 12.765720 12.976403 9.465029 9.253191 9.455212 4.012424 4.645943 4.942465 2.638032 5.957673 2.625617 2.081849 4.921498 6.140251 6.262278 6.997424 6.343985 1.099177 1.801861 0.000000 6.870527 5.343886 4.016507 3.232980 4.571533 4.272837 3.883173 2.958831 4.843463 5.548610 6.533468 7.326460 2.607409 4.946744 8.705256 9.325773 9.630998 10.704961 10.974578 11.442371 11.285208 11.736235 7.871519 7.567379 7.950501 4.021516 4.822825 4.753212 2.661028 5.924346 2.676735 2.080062 4.345155 5.516032 5.410240 6.324991 5.981306 1.099815 1.800901 1.786089 0.000000 2.312543 4.503226 5.858369 5.822668 4.522285 6.350097 6.602800 6.150256 4.439751 3.590858 4.240255 2.892995 6.669034 4.734402 2.845633 3.284207 3.316589 4.051064 4.077605 4.379130 4.765729 4.805873 1.223690 2.048341 2.042848 8.739208 9.200824 8.284088 8.957115 8.827472 9.200880 9.157329 7.458416 7.316761 6.853931 6.868881 8.352524 9.653416 9.971989 10.570700 8.980511 0.000000 3.552269 4.241086 5.481056 5.916122 5.455180 6.305262 5.577234 5.762753 5.459277 4.263994 3.536931 2.981507 7.008191 6.276609 2.706150 1.728842 4.000112 2.700103 4.519910 3.987933 2.849003 5.608929 4.133346 4.256210 5.309368 8.970698 9.213697 9.149248 8.829566 9.918716 8.550971 9.324991 8.603518 9.085185 8.797082 8.827598 10.182277 9.513064 10.114896 10.158328 8.605622 3.858897 0.000000 3.564060 4.268913 5.472633 6.257432 5.478978 5.348441 6.182127 7.005760 6.153889 4.299120 3.549097 2.982788 6.905442 5.370486 2.706471 4.000424 1.728864 4.520140 2.700004 3.987895 5.609160 2.848590 4.108619 5.308462 4.070767 7.422011 7.470584 6.951581 8.179030 7.079541 8.442471 8.812397 6.720614 6.669818 6.810786 5.829597 7.599403 9.742233 10.300710 10.487296 9.330260 3.921924 5.403911 0.000000 6.802182 7.892474 9.320331 10.116036 9.364271 9.646597 9.619930 10.398501 9.626162 7.963873 6.723701 5.929789 11.076003 9.705912 4.515505 3.990569 3.990859 2.702520 2.702672 1.734850 2.857643 2.857951 6.863425 7.669410 7.541830 12.130646 12.092283 11.989468 12.558367 12.286825 12.447861 13.262002 11.695152 11.801134 11.739440 11.081755 12.811433 13.864132 14.502401 14.527335 13.159249 5.824533 5.393485 5.393517 0.000000 C16H18BCl3N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.35889999999984 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,45,43,44,11,10,12;34,38,26,28,29,30,31,33,32/E:(4,5)(7,8)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3HC3C3O1O1OOCHHHCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s23;s16;s17;s20;/rC:-.8592,.4071,1.3936;.5356,.7308,-.3009;1.9578,.9663,-.6867;2.576,1.4263,.6592;1.6649,.8579,1.7712;2.399,.0173,-1.0316;2.0803,1.6951,-1.4969;2.5701,2.5253,.7062;1.5186,1.535,2.6223;.4177,.6663,1.0582;-.6036,.5355,-.881;-1.4522,.3388,.182;3.6085,1.08,.7821;2.0178,-.1103,2.156;-2.8275,.1026,-.0485;-3.7298,1.1685,-.1164;-3.309,-1.201,-.2021;-5.085,.9481,-.34;-4.6602,-1.4446,-.4265;-5.5329,-.3616,-.4924;-5.7787,1.7863,-.3875;-5.024,-2.4647,-.5414;-1.4568,.2209,2.8527;-1.1244,1.2222,3.4898;-.8837,-.7677,3.3175;4.8862,-.863,-1.497;4.7311,-1.2007,-2.523;4.7017,-1.8741,-.4465;5.2679,.5454,-1.33;4.8281,-3.0547,-.6599;4.9812,1.3912,-2.1447;5.9506,.792,-.2113;4.3546,-1.3648,.7394;4.1793,-2.2995,1.7965;3.9471,-1.7102,2.69;3.3549,-2.9913,1.5715;5.0969,-2.8828,1.9549;6.3371,2.142,.0034;6.9054,2.1505,.9392;6.9592,2.5063,-.8263;5.4518,2.7889,.0891;-2.67,.073,2.7927;-3.1538,2.7854,.0908;-2.2101,-2.532,-.1029;-7.2208,-.651,-.7698; 0.3217129 0.0640546 0.0592578 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. One-electron integral symmetry used in STVInt 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= 1221 1221 1221 1221 1221 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -2490.49423554901 -2490.66085878238 -0.166623233365 -2491.17420435814 -0.513345575764 -2491.17613161914 -0.001927260995 -2491.17625431693 -0.000122697796 -2491.17628224508 -0.000027928151 -2491.17628567847 -0.000003433388 -2491.17628620914 -0.000000530667 -2491.17628632006 -0.000000110920 -2491.17628637019 -0.000000050133 -2491.17628639650 -0.000000026306 -2491.17628640424 -0.000000007740 -2491.17628640577 -0.000000001528 -2491.17628640610 -0.000000000337 -2491.17628641 14 0.7604 2.483739170512e+03 -1.171383028983e+04 3.817584379815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569570296 LenY= 1567935734 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. 0.7604 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C C O O O O C H H H C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 35 35 35 -0.00003 -0.00000 0.00335 -0.00036 0.00000 0.00013 -0.00012 0.00011 -0.00000 0.00010 0.00026 0.00006 0.00003 0.00001 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.05644 -0.01251 -0.03724 -0.03719 0.01716 0.01605 -0.00006 -0.00159 0.00022 0.00006 0.00085 0.00073 0.00004 0.00002 0.00089 0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.03509 -0.00323 3.76728 -0.40154 0.00402 0.59812 -0.51941 0.48914 -0.00053 0.03371 0.08354 0.01807 0.14365 0.02596 -0.03015 0.03136 0.03720 0.00161 0.00324 -0.00019 0.00139 0.00260 0.00336 -0.01855 -0.04355 63.44794 -55.92379 -41.86958 -41.81396 -10.40014 -9.73155 0.03636 0.96451 0.24572 0.25978 3.82033 3.26803 0.04370 0.10270 3.98038 3.97818 0.00282 -0.00043 -0.00052 -0.00004 -0.01252 -0.00115 1.34426 -0.14328 0.00143 0.21342 -0.18534 0.17454 -0.00019 0.01203 0.02981 0.00645 0.05126 0.00926 -0.01076 0.01119 0.01328 0.00058 0.00116 -0.00007 0.00050 0.00093 0.00120 -0.00662 -0.01554 22.63980 -19.95500 -14.94011 -14.92026 -3.71103 -3.47246 0.01298 0.34416 0.08768 0.09270 1.36319 1.16612 0.01559 0.03664 1.42030 1.41951 0.00101 -0.00015 -0.00019 -0.00001 -0.01170 -0.00108 1.25663 -0.13394 0.00134 0.19951 -0.17326 0.16316 -0.00018 0.01125 0.02787 0.00603 0.04792 0.00866 -0.01006 0.01046 0.01241 0.00054 0.00108 -0.00006 0.00046 0.00087 0.00112 -0.00619 -0.01453 21.16396 -18.65417 -13.96619 -13.94764 -3.46911 -3.24609 0.01213 0.32173 0.08196 0.08665 1.27433 1.09010 0.01458 0.03426 1.32771 1.32698 0.00094 -0.00014 -0.00017 -0.00001 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 0.000721 0.003305 0.000410 -0.000253 0.000213 0.011854 0.001914 -0.000416 -0.000055 0.000444 -0.000685 0.000009 -0.002426 0.000042 0.000586 0.000399 0.000496 0.000271 0.000331 0.000257 0.000202 0.000273 0.000303 0.000171 0.000254 0.859344 -0.006723 -0.054356 -0.035592 0.521350 0.446274 0.043989 0.052794 -0.001293 -0.001492 -0.001202 -0.002310 -0.001425 -0.000634 -0.000109 -0.002006 0.000268 0.000283 0.000606 0.000166 -0.000633 -0.002716 0.007682 0.000134 -0.000761 -0.003329 0.000728 0.000654 -0.000359 0.000200 0.003890 0.001241 0.000157 -0.001156 -0.000292 -0.000184 -0.000234 -0.000129 -0.000161 -0.000126 -0.000092 -0.000129 -0.000301 -0.000223 -0.000337 -0.363541 -0.044188 0.035321 0.034584 -0.223876 -0.254542 -0.010525 -0.038641 -0.003209 -0.001457 -0.000486 -0.001087 0.001101 0.000429 0.001634 0.002290 -0.000214 -0.000125 -0.000288 -0.000081 -0.000088 -0.000589 -0.008092 0.000119 0.000548 -0.008526 -0.002641 -0.000238 0.000414 -0.000644 -0.003205 -0.001250 0.002269 0.001114 -0.000294 -0.000215 -0.000262 -0.000142 -0.000170 -0.000130 -0.000110 -0.000144 -0.000002 0.000051 0.000083 -0.495802 0.050911 0.019035 0.001008 -0.297474 -0.191732 -0.033463 -0.014153 0.004502 0.002949 0.001688 0.003397 0.000324 0.000204 -0.001525 -0.000285 -0.000054 -0.000158 -0.000319 -0.000085 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 -0.000077 -0.000629 -0.010904 -0.001942 -0.000783 -0.009285 -0.003687 -0.001371 -0.000482 -0.000658 -0.001564 -0.000410 -0.002018 -0.000449 -0.000084 -0.000148 0.000065 -0.000070 0.000038 -0.000014 -0.000075 0.000070 -0.000101 -0.000157 -0.000017 -0.434828 -0.009434 0.006779 0.023340 0.213827 0.139403 -0.049924 -0.035525 -0.000378 -0.000033 0.001395 -0.000371 0.000568 0.001368 0.003191 0.000593 -0.000060 -0.000231 0.000233 -0.000003 -0.000592 -0.001174 -0.003743 -0.002278 -0.001545 -0.005360 -0.000699 -0.001101 -0.000867 -0.001149 -0.000202 -0.000341 -0.002720 -0.001845 -0.000159 -0.000098 -0.000104 -0.000046 -0.000050 -0.000033 -0.000031 -0.000035 -0.000432 -0.000386 -0.000508 -0.067608 0.014247 -0.023498 0.027153 -0.097302 -0.256239 -0.033910 0.030122 0.000974 -0.000940 -0.002464 0.000373 0.000218 0.001505 0.001096 0.000768 -0.000288 -0.000085 -0.000172 -0.000013 0.000074 0.000223 0.004471 0.002199 0.000798 0.002743 -0.000591 0.001528 0.000603 -0.000030 -0.000012 -0.000154 0.004438 0.000468 0.000015 0.000022 0.000002 0.000007 -0.000005 -0.000001 0.000006 -0.000007 0.000064 0.000128 0.000003 0.023068 0.037524 -0.011323 -0.011321 -0.020468 -0.064497 0.034201 -0.018375 -0.001604 -0.000545 -0.001859 -0.001903 0.004257 0.001946 0.000634 0.002613 0.000028 0.000044 -0.000043 0.000002 -0.0019 0.991 -0.1337 0.4709 0.1188 0.8742 0.8822 -0.0613 -0.4669 -6.0E-4 -4.0E-4 0.001 -0.086 -0.053 0.14 -0.031 -0.019 0.05 -0.029 -0.018 0.047 1 C 13 0.0927 0.9944 -0.0516 0.2715 0.0246 0.9621 0.958 -0.1032 -0.2677 -0.0028 -9.0E-4 0.0037 -0.374 -0.123 0.497 -0.133 -0.044 0.177 -0.125 -0.041 0.166 2 C 13 0.2872 -0.0663 0.9556 0.7678 0.6123 -0.1883 -0.5726 0.7878 0.2268 -0.0095 -0.0074 0.0169 -1.279 -0.988 2.267 -0.456 -0.353 0.809 -0.426 -0.33 0.756 3 C 13 0.6862 -0.1009 0.7204 0.4765 0.8106 -0.3403 -0.5497 0.5768 0.6043 -0.0024 -0.0019 0.0043 -0.317 -0.259 0.576 -0.113 -0.092 0.205 -0.106 -0.086 0.192 4 C 13 0.7012 0.6332 0.3277 -0.3302 0.6957 -0.638 -0.6319 0.3391 0.6969 -0.0012 -0.0011 0.0023 -0.163 -0.15 0.314 -0.058 -0.054 0.112 -0.054 -0.05 0.105 5 C 13 0.1672 -0.1685 0.9714 0.4447 0.8922 0.0782 0.8799 -0.4189 -0.2242 -0.0099 -0.0077 0.0176 -5.295 -4.117 9.412 -1.889 -1.469 3.358 -1.766 -1.373 3.14 6 H 1 0.4386 0.4944 0.7504 -0.4755 -0.5809 0.6606 0.7626 -0.6466 -0.0196 -0.0034 -0.0016 0.0051 -1.835 -0.864 2.699 -0.655 -0.308 0.963 -0.612 -0.288 0.9 7 H 1 0.6284 -0.1462 0.764 0.6097 0.7026 -0.367 -0.4831 0.6964 0.5307 -0.0014 -0.0013 0.0028 -0.766 -0.712 1.478 -0.273 -0.254 0.527 -0.256 -0.237 0.493 8 H 1 0.8181 0.4053 0.408 -0.1313 0.8224 -0.5535 -0.5599 0.3993 0.726 -7.0E-4 -7.0E-4 0.0014 -0.387 -0.367 0.754 -0.138 -0.131 0.269 -0.129 -0.122 0.252 9 H 1 0.5599 0.236 0.7943 0.2291 0.8771 -0.4221 0.7963 -0.4183 -0.437 -0.0015 0.0 0.0014 -0.056 0.002 0.055 -0.02 0.001 0.02 -0.019 0.001 0.018 10 N 14 0.0928 0.022 0.9954 0.9508 0.2949 -0.0952 -0.2956 0.9553 0.0064 -0.0032 -0.0012 0.0044 -0.124 -0.044 0.169 -0.044 -0.016 0.06 -0.041 -0.015 0.056 11 N 14 0.2678 0.0991 0.9584 0.9203 0.268 -0.2849 -0.285 0.9583 -0.0194 -0.0014 -0.0 0.0014 -0.053 -0.0 0.053 -0.019 -0.0 0.019 -0.018 -0.0 0.018 12 N 14 0.9022 -0.0236 0.4307 0.2676 0.8138 -0.5159 -0.3383 0.5807 0.7405 -0.0037 -0.0033 0.007 -1.959 -1.771 3.73 -0.699 -0.632 1.331 -0.653 -0.591 1.244 13 H 1 0.7327 0.5164 0.4433 -0.3313 0.8396 -0.4304 -0.5945 0.1685 0.7863 -0.0014 -0.0012 0.0026 -0.742 -0.65 1.393 -0.265 -0.232 0.497 -0.248 -0.217 0.464 14 H 1 0.1729 0.005 0.9849 0.0902 0.9957 -0.0209 0.9808 -0.0924 -0.1717 -3.0E-4 -3.0E-4 6.0E-4 -0.043 -0.04 0.083 -0.015 -0.014 0.03 -0.014 -0.013 0.028 15 C 13 0.1708 0.0766 0.9823 0.2135 0.9704 -0.1128 0.9619 -0.229 -0.1494 -2.0E-4 -2.0E-4 4.0E-4 -0.031 -0.029 0.06 -0.011 -0.011 0.022 -0.01 -0.01 0.02 16 C 13 0.15 -0.2665 0.9521 -0.0457 0.9601 0.2759 0.9876 0.0849 -0.1318 -3.0E-4 -2.0E-4 5.0E-4 -0.037 -0.032 0.069 -0.013 -0.011 0.025 -0.012 -0.011 0.023 17 C 13 0.1301 0.1329 0.9826 0.1486 0.9772 -0.1518 0.9803 -0.1657 -0.1074 -1.0E-4 -1.0E-4 3.0E-4 -0.02 -0.019 0.039 -0.007 -0.007 0.014 -0.007 -0.006 0.013 18 C 13 0.0873 0.1329 0.9873 -0.0881 0.9882 -0.1252 0.9923 0.076 -0.098 -2.0E-4 -2.0E-4 3.0E-4 -0.023 -0.022 0.045 -0.008 -0.008 0.016 -0.008 -0.007 0.015 19 C 13 0.0917 0.266 0.9596 0.0131 0.9632 -0.2683 0.9957 -0.0372 -0.0848 -1.0E-4 -1.0E-4 3.0E-4 -0.018 -0.017 0.035 -0.006 -0.006 0.012 -0.006 -0.006 0.012 20 C 13 0.1671 0.3204 0.9324 0.1861 0.9185 -0.349 0.9682 -0.2319 -0.0939 -1.0E-4 -1.0E-4 2.0E-4 -0.061 -0.059 0.119 -0.022 -0.021 0.043 -0.02 -0.02 0.04 21 H 1 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2.92319 2.92517 2.93570 2.94087 2.94591 2.95340 2.95807 2.96343 2.97089 2.97377 2.97905 2.98147 2.98365 2.98750 2.99076 2.99900 3.00403 3.01373 3.01776 3.01858 3.02080 3.03067 3.03644 3.04525 3.04931 3.05358 3.06059 3.06780 3.07015 3.07370 3.07779 3.08001 3.08756 3.08924 3.09881 3.10143 3.10243 3.12028 3.12777 3.12887 3.12990 3.14497 3.15224 3.15501 3.15979 3.17045 3.17438 3.18149 3.18622 3.19281 3.20236 3.20865 3.21425 3.22123 3.22343 3.22855 3.22987 3.23648 3.24418 3.24934 3.25419 3.25585 3.26172 3.27083 3.27298 3.28360 3.28508 3.28817 3.29181 3.29574 3.29861 3.30912 3.31553 3.32214 3.32552 3.33256 3.33280 3.33887 3.34250 3.35192 3.35905 3.36659 3.37003 3.37253 3.37529 3.38577 3.38870 3.39224 3.39703 3.40867 3.41379 3.41703 3.41771 3.42642 3.43077 3.43722 3.44018 3.44774 3.45524 3.45945 3.46659 3.47676 3.48289 3.49014 3.49527 3.49840 3.50417 3.51261 3.51646 3.51994 3.52357 3.52816 3.53242 3.53874 3.54809 3.55142 3.55459 3.55919 3.56237 3.56563 3.57138 3.57925 3.58200 3.58593 3.59592 3.59681 3.60220 3.61915 3.62864 3.64406 3.65551 3.65808 3.66166 3.66906 3.67921 3.68099 3.68605 3.68927 3.69989 3.70756 3.71485 3.71998 3.72657 3.72939 3.73134 3.73481 3.73810 3.74863 3.75941 3.76341 3.78049 3.78397 3.79050 3.80538 3.81172 3.82171 3.82716 3.83110 3.83365 3.84852 3.85429 3.86103 3.86926 3.87704 3.88636 3.88814 3.89410 3.90168 3.90988 3.91390 3.91608 3.92281 3.92895 3.93750 3.94613 3.95211 3.95687 3.96696 3.96964 3.97565 3.98357 3.99973 4.00771 4.01792 4.02093 4.03076 4.03470 4.04169 4.05521 4.06055 4.06410 4.06553 4.07040 4.07272 4.08286 4.08772 4.08902 4.09458 4.10316 4.10776 4.11806 4.13213 4.13393 4.14178 4.14794 4.15117 4.15360 4.16369 4.16765 4.17053 4.17458 4.18055 4.18764 4.19480 4.20517 4.20915 4.21402 4.22791 4.23119 4.23519 4.23886 4.25660 4.25849 4.26323 4.26558 4.27448 4.27719 4.27924 4.28483 4.28987 4.29379 4.29929 4.30806 4.30881 4.31966 4.32971 4.35036 4.35325 4.35964 4.36488 4.37206 4.37667 4.38755 4.40134 4.40597 4.40764 4.43030 4.43712 4.44130 4.45155 4.46451 4.47945 4.48566 4.50029 4.50837 4.51682 4.52874 4.55053 4.55815 4.56269 4.57444 4.58870 4.59348 4.59760 4.60272 4.61170 4.61253 4.62280 4.62960 4.63620 4.64958 4.66795 4.68319 4.69497 4.70174 4.71517 4.74073 4.74997 4.75670 4.75894 4.77119 4.78678 4.79364 4.80565 4.80893 4.81954 4.82954 4.83333 4.85198 4.85422 4.87134 4.87655 4.88265 4.88433 4.89046 4.89491 4.90406 4.91553 4.92562 4.94572 4.95178 4.96276 4.97524 4.98470 4.99739 5.00483 5.01018 5.01265 5.01760 5.02732 5.03497 5.03748 5.04817 5.05855 5.06159 5.06886 5.07464 5.09873 5.11209 5.12720 5.13350 5.13832 5.14961 5.15483 5.16401 5.16803 5.17092 5.19216 5.20700 5.21888 5.23285 5.23855 5.25448 5.25925 5.26460 5.26981 5.27700 5.28057 5.28415 5.29799 5.31314 5.31776 5.32283 5.34369 5.35867 5.36156 5.36597 5.38409 5.38754 5.39272 5.40810 5.42683 5.43458 5.43933 5.45661 5.46249 5.46707 5.48156 5.50154 5.51616 5.52117 5.53798 5.56660 5.56931 5.57354 5.57939 5.58750 5.59119 5.59304 5.60702 5.62640 5.63631 5.64456 5.64797 5.65237 5.65326 5.66568 5.68217 5.70495 5.71081 5.73296 5.75269 5.76915 5.78689 5.80102 5.80803 5.83855 5.84466 5.87182 5.88037 5.89453 5.90067 5.98938 6.01933 6.02726 6.03200 6.03379 6.04267 6.07763 6.13070 6.14686 6.16771 6.18701 6.24791 6.26254 6.29721 6.30831 6.35746 6.39780 6.40963 6.44576 6.45777 6.51919 6.52545 6.54600 6.61194 6.66043 6.78312 6.80483 6.82616 6.83952 6.87454 6.92011 6.95979 7.00594 7.03497 7.09626 7.12365 7.12991 7.14065 7.23724 7.26249 7.47487 7.48958 7.53565 7.55178 8.12493 8.14438 8.16923 8.17827 8.19347 8.20042 8.21900 8.22961 8.24174 8.33567 8.35305 8.37663 8.39733 8.40480 8.47677 10.82135 10.84213 10.85790 10.91119 10.96485 10.97307 11.45989 11.49313 11.50527 16.17105 22.44224 22.83563 22.88036 22.94561 23.16477 23.21808 23.25176 23.34515 23.38937 23.51612 23.56449 23.57887 23.63377 23.65513 23.67895 23.70422 26.13694 26.22129 26.36708 32.48399 33.16088 33.41602 43.99521 44.06011 44.26429 44.40203 2-A. 5.6007 1.7335 -1.2306 5.9906 -154.5630 -177.1965 -197.8086 12.1010 22.8223 0.2823 21.9597 -0.6738 -21.2859 12.1010 22.8223 0.2823 152.1888 30.0900 -76.2117 -2.5482 73.5186 26.8342 72.5641 -24.6538 13.4164 1.6900 -16842.6664 -2805.1769 -1806.1939 445.5745 320.7257 215.6437 -56.7933 203.6822 1.5646 -3386.4777 -3307.2495 -738.8125 -1.3556 154.1626 -84.0919 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2491.1762864 S2=0.760355 S2-1=0. 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