Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 94 95 469 (5D, 7F) def2SVP 144 144 C1[X(C16H27BIN4O)] C1[X(C16H27BIN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 401.91286999999994 0 2 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,4,6,33,42,18;21,25,29,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(14,15)(16,17);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1;/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHBO1CICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s19;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:-1.7659,-1.8547,-.145;-1.0747,-4.0002,.0184;-.0261,-3.2626,-.4311;-2.1222,-3.1198,.1867;-3.0566,-3.3542,.4969;-.4728,-1.9632,-.528;.0987,-1.1495,-.7504;-3.9795,-.5711,.6634;-2.2204,.7158,-.7908;-4.7138,.5801,.703;-4.3867,-1.4334,1.2114;-3.0268,1.8151,-.7046;-1.3102,.8141,-1.3987;-4.294,1.822,.0389;-5.6656,.6562,1.2396;-2.7862,2.7645,-1.1949;-2.6479,-.5764,-.091;-4.99,2.8412,.1002;3.4026,1.4962,.8804;2.1792,1.0589,2.6766;4.6146,.5707,.9183;5.224,.7358,1.8192;4.3171,-.4879,.8733;5.2481,.7781,.039;2.5371,1.2284,-.3454;1.6473,1.8733,-.3638;3.1308,1.4421,-1.2508;2.2081,.1806,-.3935;3.8217,2.9599,.9603;2.9524,3.6323,.9653;4.4246,3.1644,1.8564;4.4331,3.2011,.0739;-1.1889,-5.4391,.2966;-1.6162,-6.4595,-.6715;-.8935,-6.0803,1.586;-1.6185,-7.4199,-.1998;-2.6018,-6.2306,-1.0193;-.9392,-6.4706,-1.5001;-1.7906,-6.5027,1.9882;-.1685,-6.854,1.4418;-.5063,-5.351,2.2666;1.3467,-3.6584,-.777;2.4839,-3.6803,.1542;1.7946,-4.0936,-2.1078;3.364,-3.9977,-.365;2.6385,-2.6989,.5514;2.2768,-4.3603,.954;2.4992,-3.3878,-2.4954;2.258,-5.055,-2.0314;.9526,-4.1548,-2.7652; /usr/local/CompChem/Gaussian/g16/g16 Output=e4_tBuI_a.log chk=e4_tBuI_a.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 46 47 48 49 50 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 4 6 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 19 21 21 21 25 25 25 29 29 29 33 33 34 34 34 35 35 35 42 42 43 43 43 44 44 44 4 6 17 3 4 33 6 42 5 7 28 10 11 17 12 13 17 14 15 14 16 18 20 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 1.3556 1.353 1.554 1.3586 1.3786 1.47 1.3774 1.47 1.0121 1.0189 2.5192 1.366 1.0998 1.5305 1.3661 1.0989 1.5305 1.4696 1.0953 1.4692 1.0954 1.2357 2.2168 1.5255 1.5243 1.5246 1.1001 1.1005 1.1034 1.099 1.1035 1.0993 1.0991 1.0992 1.1035 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 6 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 8 20 20 20 21 21 25 19 19 19 22 22 23 19 19 19 26 26 27 7 19 19 19 30 30 31 2 2 34 33 33 33 36 36 37 33 33 33 39 39 40 3 3 43 42 42 42 45 45 46 42 42 42 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 6 17 17 4 33 33 6 42 42 2 5 5 3 7 7 28 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 9 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 25 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 104.2195 127.5899 128.1904 106.266 130.8465 122.8868 106.57 130.7258 122.7042 111.4951 122.2638 126.2294 111.4475 122.2612 125.9349 149.3552 116.5713 119.0049 124.401 116.8598 119.0559 124.0481 123.0639 122.6751 114.2601 123.0165 122.658 114.3224 118.103 120.9139 120.9826 120.9195 121.3364 117.7439 107.3793 107.6724 107.3762 111.3761 111.2672 111.528 111.6806 111.5793 108.8042 109.1181 107.8452 107.661 111.7156 108.6799 111.8769 107.9512 108.4328 108.0448 139.4732 111.7249 111.8462 108.6682 108.4448 107.9418 108.0769 125.2644 125.2644 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 125.2644 125.2644 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 4 4 17 17 4 4 6 6 4 4 33 33 3 3 33 33 3 3 4 4 2 2 42 42 2 2 6 6 1 3 6 11 11 17 17 10 10 11 11 13 13 17 17 12 12 13 13 8 8 15 15 9 9 16 16 20 20 20 25 25 25 29 29 29 20 20 20 21 21 21 29 29 29 20 20 20 21 21 21 25 25 25 19 26 27 2 2 2 35 35 35 2 2 2 34 34 34 3 3 3 44 44 44 3 3 3 43 43 43 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 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 42 42 42 4 4 4 4 6 6 6 6 17 17 17 17 3 3 3 3 4 4 4 4 33 33 33 33 6 6 6 6 42 42 42 42 7 7 28 10 10 10 10 17 17 17 17 12 12 12 12 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 28 28 28 34 34 34 34 34 34 35 35 35 35 35 35 43 43 43 43 43 43 44 44 44 44 44 44 2 5 2 5 3 7 3 7 8 9 8 9 6 42 6 42 1 5 1 5 34 35 34 35 1 7 1 7 43 44 43 44 28 28 25 14 15 14 15 1 9 1 9 14 16 14 16 1 8 1 8 12 18 12 18 10 18 10 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 7 7 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 48 49 50 48 49 50 0.1536 -178.6714 -179.7148 1.4602 -0.3759 -173.8986 179.4913 5.9687 14.0341 -165.7756 -165.8036 14.3867 -0.3399 179.705 179.3422 -0.6129 0.1206 178.8888 -179.593 -0.8248 -90.5314 89.4686 89.1052 -90.8948 0.4604 173.6942 -179.58 -6.3462 -90.2547 89.7453 89.7965 -90.2035 126.865 -45.6839 -143.3069 179.0682 -0.5682 0.7283 -178.9082 178.9984 -1.1852 0.7979 -179.3857 178.1985 -1.1207 0.2961 -179.0231 -179.5051 0.6793 2.7534 -177.0621 0.2428 179.9755 179.9071 -0.3601 -0.7916 179.4759 178.5794 -1.1532 -60.359 62.0699 -179.2889 -178.0111 -55.5822 63.0589 56.8746 179.3035 -62.0553 60.9486 179.9511 -60.8323 178.4234 -62.5742 56.6424 -56.6081 62.3944 -178.389 -60.9868 60.7942 -179.9758 -178.2223 -56.4413 62.7888 56.7484 178.5294 -62.2405 131.4222 7.7733 -108.9872 -179.4026 -59.4026 60.5974 0.5974 120.5974 -119.4026 115.3976 -124.6024 -4.6024 -64.6024 55.3976 175.3976 -179.4026 -59.4026 60.5974 0.5974 120.5974 -119.4026 115.3976 -124.6024 -4.6024 -64.6024 55.3976 175.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 493 A 469 A 806 493 2106.1272279246 50 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 43 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00109 0.00370 0.00413 0.00436 0.00460 0.00504 0.00717 0.00739 0.00813 0.00923 0.00983 0.01052 0.01119 0.01273 0.01307 0.01498 0.01520 0.01586 0.01729 0.01785 0.01837 0.01960 0.02033 0.02052 0.02080 0.02249 0.03208 0.03705 0.04123 0.04324 0.04628 0.04801 0.05365 0.05384 0.05701 0.05852 0.05862 0.06370 0.07026 0.07061 0.07098 0.07157 0.07446 0.07466 0.07514 0.07578 0.07646 0.08531 0.10478 0.10934 0.13051 0.14390 0.15234 0.15658 0.15828 0.15891 0.15943 0.15954 0.15975 0.15986 0.15988 0.15999 0.16001 0.16002 0.16011 0.16013 0.16024 0.16036 0.16074 0.16108 0.16133 0.16201 0.16518 0.16672 0.17174 0.18242 0.18535 0.19767 0.20248 0.21205 0.21981 0.22072 0.22696 0.22863 0.23331 0.23724 0.24555 0.24702 0.24997 0.25347 0.26842 0.27261 0.28843 0.29093 0.29803 0.29964 0.31689 0.32076 0.33241 0.33281 0.33304 0.33409 0.33621 0.33677 0.33707 0.33771 0.33849 0.34037 0.34200 0.34202 0.34468 0.34699 0.34911 0.35325 0.35585 0.35692 0.36436 0.36707 0.37165 0.37197 0.37213 0.37224 0.37231 0.37235 0.37247 0.37300 0.37348 0.37546 0.38069 0.41276 0.42387 0.43821 0.45070 0.45664 0.48425 0.48837 0.51237 0.51822 0.53125 0.56555 0.65583 0.75662 0.88336 -4.69826134e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 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2.04823 2.03089 2.00746 1.90794 1.91671 1.98152 1.88478 1.87728 1.89293 1.91440 1.96537 1.92263 1.89009 1.88416 1.88508 2.05167 2.06409 2.02471 1.91237 1.91359 1.97882 1.88567 1.87667 1.89424 1.91702 1.97456 1.91886 1.88103 1.88218 1.88754 0.02197 -3.13295 -3.06608 0.06217 -0.03651 -3.08407 3.05151 0.00395 0.07417 3.12985 -3.00168 0.05399 -0.02164 3.07157 3.12248 -0.06750 0.00015 -3.12795 3.13960 0.01150 -0.72427 1.75376 2.42015 -1.38500 0.03739 3.08495 -3.06340 -0.01584 -0.98878 1.58303 2.09854 -1.61284 1.44888 -1.58785 -1.30818 3.11997 -0.00843 0.00166 -3.12674 3.02875 -0.02993 -0.08762 3.13688 -3.14137 -0.00204 -0.00524 3.13409 -3.02694 0.03171 0.10873 -3.11581 0.02529 -3.11412 -3.12850 0.01528 -0.02337 3.11603 3.12031 -0.02347 -1.07099 1.06394 3.14074 -3.10296 -0.96802 1.10878 0.97517 3.11010 -1.09629 1.09060 -3.14126 -1.05869 3.12002 -1.11184 0.97074 -0.95551 1.09582 -3.10479 -1.06952 1.07384 -3.13515 -3.10711 -0.96375 1.11045 0.97050 3.11386 -1.09513 2.08540 -0.07830 -2.11516 -2.79504 -0.73017 1.39218 1.00138 3.06625 -1.09458 2.79534 -1.38172 0.72377 -0.99438 1.11174 -3.06596 -2.71824 -0.65150 1.46840 0.98039 3.04713 -1.11615 2.69259 -1.48805 0.62413 -1.01015 1.09239 -3.07861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001408 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.656558e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 6 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 19 21 21 21 25 25 25 29 29 29 33 33 34 34 34 35 35 35 42 42 43 43 43 44 44 44 4 6 17 3 4 33 6 42 5 7 28 10 11 17 12 13 17 14 15 14 16 18 20 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 1.3491 1.3466 1.5563 1.3742 1.3855 1.3865 1.3901 1.3875 1.0121 1.0121 3.7015 1.3676 1.0993 1.5287 1.3674 1.0998 1.5287 1.4679 1.0953 1.4678 1.0954 1.2375 2.2376 1.5228 1.5217 1.5213 1.0991 1.0993 1.1034 1.0977 1.1033 1.0996 1.0984 1.0991 1.1033 1.4469 1.4533 1.1009 1.0985 1.1084 1.1004 1.1084 1.099 1.4485 1.4494 1.1016 1.0987 1.1091 1.1015 1.1083 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 6 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 8 20 20 20 21 21 25 19 19 19 22 22 23 19 19 19 26 26 27 7 19 19 19 30 30 31 2 2 34 33 33 33 36 36 37 33 33 33 39 39 40 3 3 43 42 42 42 45 45 46 42 42 42 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 6 17 17 4 33 33 6 42 42 2 5 5 3 7 7 28 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 9 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 25 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 104.2505 127.8052 127.8645 105.9426 133.3601 120.6972 105.5615 133.5748 120.8092 112.0634 123.4626 124.4692 112.1373 123.8146 123.8135 107.2371 116.5266 119.1376 124.3212 116.5127 119.1812 124.3053 123.0745 122.6077 114.3139 123.0399 122.6322 114.3278 117.9867 121.0378 120.9754 121.1231 121.1606 117.541 106.6042 106.8439 107.4202 111.81 112.0287 111.7552 111.8126 112.025 108.1513 108.7132 107.921 108.067 111.1933 108.2926 111.9709 107.2004 109.727 108.2861 77.4829 112.2358 111.7793 108.2178 108.9833 107.4113 108.0307 117.3569 116.364 115.0178 109.3164 109.8194 113.5331 107.9905 107.5594 108.4579 109.6868 112.6065 110.1588 108.2944 107.9546 108.0069 117.554 118.2666 116.0089 109.5724 109.6394 113.3776 108.0417 107.5257 108.5311 109.8375 113.1333 109.9426 107.7748 107.8409 108.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 4 4 17 17 4 4 6 6 4 4 33 33 3 3 33 33 3 3 4 4 2 2 42 42 2 2 6 6 1 3 6 11 11 17 17 10 10 11 11 13 13 17 17 12 12 13 13 8 8 15 15 9 9 16 16 20 20 20 25 25 25 29 29 29 20 20 20 21 21 21 29 29 29 20 20 20 21 21 21 25 25 25 19 26 27 2 2 2 35 35 35 2 2 2 34 34 34 3 3 3 44 44 44 3 3 3 43 43 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 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 42 42 4 4 4 4 6 6 6 6 17 17 17 17 3 3 3 3 4 4 4 4 33 33 33 33 6 6 6 6 42 42 42 42 7 7 28 10 10 10 10 17 17 17 17 12 12 12 12 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 28 28 28 34 34 34 34 34 34 35 35 35 35 35 35 43 43 43 43 43 43 44 44 44 44 44 2 5 2 5 3 7 3 7 8 9 8 9 6 42 6 42 1 5 1 5 34 35 34 35 1 7 1 7 43 44 43 44 28 28 25 14 15 14 15 1 9 1 9 14 16 14 16 1 8 1 8 12 18 12 18 10 18 10 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 7 7 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 48 49 50 48 49 1.2616 -179.5075 -175.6691 3.5619 -2.0943 -176.7087 174.8339 0.2195 4.2535 179.3224 -171.9774 3.0915 -1.2398 175.9886 178.9011 -3.8705 0.0067 -179.2151 179.8875 0.6657 -41.4872 100.4987 138.6704 -79.3437 2.1435 176.758 -175.5189 -0.9044 -56.6611 90.7043 120.2299 -92.4048 83.0289 -90.9648 -74.9582 178.7621 -0.482 0.093 -179.1511 173.5307 -1.7108 -5.0274 179.7311 -179.9865 -0.1167 -0.2987 179.5712 -173.4268 1.8128 6.235 -178.5254 1.4481 -178.4253 -179.2506 0.876 -1.3381 178.5355 178.7822 -1.3442 -61.3607 60.9618 179.9537 -177.785 -55.4626 63.5293 55.8754 178.1978 -62.8102 62.4863 -179.983 -60.6617 178.7652 -63.7041 55.6172 -54.7462 62.7845 -177.8942 -61.2762 61.5291 -179.6279 -178.022 -55.2168 63.6263 55.6086 178.4139 -62.7431 119.4973 -4.4754 -121.1775 -160.1363 -41.8278 79.7749 57.3762 175.6846 -62.7126 160.1495 -79.1789 41.4566 -56.9795 63.6921 -175.6725 -155.7204 -37.3036 84.1555 56.1835 174.6003 -63.9406 154.2681 -85.2653 35.7539 -57.8719 62.5948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360476106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.91286999999994 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4.636918 6.180526 4.894274 6.677747 6.219344 7.305083 7.446274 3.283279 3.376820 4.094264 4.464297 3.351912 3.031710 5.031976 3.862076 4.519139 0.000000 4.527810 3.203688 2.425395 4.355934 5.211136 3.505507 3.774531 7.077532 6.511512 8.277039 7.157353 7.816534 6.141720 8.665836 9.165381 8.445097 5.943411 9.848214 5.857590 4.406762 6.693021 7.209860 6.277234 7.546660 5.433542 5.085673 6.433597 4.887857 6.880759 6.621412 7.393870 7.710445 3.563451 3.636729 3.893798 4.596102 3.987521 2.964272 4.800561 3.283838 4.384346 1.448487 0.000000 4.461265 3.432046 2.435234 4.476989 5.394297 3.308125 3.444839 7.127999 6.273622 8.324480 7.305592 7.634036 5.756648 8.615933 9.281618 8.199720 5.846083 9.817661 7.219192 6.127245 8.326488 8.969381 8.067155 9.025873 6.474063 5.782981 7.315938 6.103438 7.978754 7.441912 8.650318 8.692635 3.985847 3.585211 5.029259 4.609537 3.206346 3.192786 5.810555 4.867467 5.619812 1.449353 2.457626 0.000000 5.370126 4.253399 3.311615 5.358605 6.251916 4.218652 4.254482 7.933846 7.080724 9.074539 8.104104 8.367156 6.568503 9.330525 10.004918 8.886197 6.706733 10.483704 6.329748 5.097523 7.024380 7.622902 6.470299 7.815021 5.748346 5.500942 6.668686 5.031411 7.485452 7.310716 8.061646 8.232154 4.642546 4.571238 4.953809 5.504075 4.838281 3.775568 5.824026 4.255111 5.445480 2.093049 1.101643 2.699414 0.000000 4.289274 3.193582 2.570705 4.146440 4.943742 3.431640 3.722355 6.639571 6.183474 7.787172 6.718203 7.416177 5.908656 8.187726 8.639197 8.062430 5.595151 9.336418 4.913722 3.390540 5.673469 6.144171 5.258798 6.572547 4.654712 4.447451 5.699223 4.118601 5.998494 5.850599 6.456236 6.854728 3.635195 4.086193 3.655255 4.996633 4.579332 3.564330 4.645893 2.984137 3.907949 2.091681 1.098732 3.386772 1.780612 0.000000 5.096327 3.335542 2.949126 4.640839 5.375869 4.228300 4.663390 7.596681 7.327950 8.862008 7.527249 8.640988 7.046159 9.390892 9.686494 9.339258 6.590118 10.592445 6.620542 4.903992 7.424718 7.820734 7.016314 8.348073 6.367085 6.020275 7.404622 5.865651 7.581100 7.301933 7.979137 8.484579 3.242229 3.038461 3.453840 3.853066 3.573116 2.165803 4.186559 2.752391 4.169750 2.145475 1.109086 2.817653 1.783129 1.792168 0.000000 5.303592 4.431000 3.316557 5.454343 6.403697 4.043640 3.946475 7.967368 6.842513 9.104194 8.227571 8.176387 6.186566 9.266607 10.099350 8.630376 6.606126 10.436743 7.609008 6.651965 8.600599 9.312982 8.226574 9.253584 6.736344 6.142976 7.516009 6.217762 8.504025 8.056614 9.229220 9.153849 4.985319 4.543867 5.906367 5.530792 4.222725 3.978076 6.700693 5.592480 6.496952 2.096996 2.716046 1.101481 2.489697 3.685330 3.173780 0.000000 5.042148 3.588079 2.964342 4.778877 5.585625 4.056392 4.377362 7.662071 7.104583 8.924320 7.697343 8.468939 6.684700 9.351972 9.822146 9.103432 6.504864 10.573063 7.974719 6.644517 9.072434 9.628830 8.810912 9.841678 7.368178 6.685016 8.264401 7.013426 8.697572 8.138009 9.279539 9.483923 3.756217 2.976991 4.816710 3.877734 2.569330 2.499338 5.427558 4.677504 5.581019 2.142662 2.803941 1.108268 3.132015 3.811609 2.714661 1.785173 0.000000 4.166793 3.559989 2.582234 4.348996 5.253282 3.084744 3.146153 6.727644 5.759378 7.872242 6.976448 7.095138 5.222469 8.102764 8.845227 7.632782 5.419322 9.287564 7.386459 6.506832 8.607690 9.289939 8.457179 9.226346 6.552023 5.729377 7.304855 6.316642 7.989267 7.342832 8.719084 8.633700 4.296380 3.982563 5.513071 4.990345 3.349892 3.863755 6.288355 5.540520 6.009186 2.096282 3.390246 1.098814 3.683289 4.180863 3.817753 1.778279 1.787250 0.000000 C16H27BIN4O(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 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,4,6,33,42,18;21,25,29,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(14,15)(16,17);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1;/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHBO1CICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s19;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.0762,1.7154,-.0078;2.2128,1.2692,-.6243;2.1469,1.1648,.7443;.9352,1.6048,-1.0423;.6657,1.7407,-2.0083;.8333,1.4728,1.079;.4685,1.4337,2.0223;-2.1953,2.0625,-1.4;-2.2921,2.0652,1.2126;-3.5589,2.166,-1.401;-1.7055,2.0194,-2.3832;-3.6521,2.1665,1.1134;-1.8743,2.0432,2.2297;-4.36,2.2076,-.1717;-4.1467,2.2129,-2.3241;-4.3059,2.2219,1.9907;-1.4558,1.9833,-.0644;-5.595,2.2728,-.2168;-1.83,-2.231,.5698;.147,-2.1471,-.475;-2.1505,-3.7052,.7768;-2.2339,-4.243,-.178;-1.3967,-4.2074,1.3998;-3.1233,-3.7763,1.2927;-1.6611,-1.4979,1.8926;-1.409,-.4417,1.7316;-2.6248,-1.5252,2.429;-.8983,-1.9687,2.5294;-2.8492,-1.5461,-.3284;-2.6022,-.491,-.5082;-2.9509,-2.0593,-1.295;-3.829,-1.5741,.178;3.2384,1.1071,-1.5432;4.5345,1.6479,-1.1952;3.2719,-.1588,-2.2563;5.1344,1.773,-2.1098;4.4134,2.6361,-.731;5.1116,1.0031,-.5025;3.8697,-.0516,-3.1739;3.7085,-.9777,-1.6503;2.2548,-.4566,-2.5474;3.0605,.7931,1.7202;3.6745,-.5133,1.6004;3.8775,1.8263,2.3248;4.0083,-.8566,2.5925;2.9374,-1.2344,1.2211;4.5569,-.5249,.9286;4.1899,1.5133,3.3336;4.7927,2.0541,1.7426;3.296,2.7533,2.4249; 0.2327950 0.1481332 0.1131510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 489 490 490 490 MxSgAt= 50 MxSgA2= 50. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 50 MxSgA2= 50. 1 0.7936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.02662 -0.00125 -0.00121 0.02941 -0.00143 0.02768 -0.00135 -0.03971 -0.03952 0.03694 0.00138 0.03689 0.00137 -0.03747 -0.00349 -0.00349 0.03875 0.10385 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00166 0.00085 0.00122 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00160 0.00080 0.00128 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -29.92593 -1.40199 -1.35654 9.50273 -6.38167 8.94417 -6.04751 -44.64239 -44.42723 41.52659 6.16989 41.47513 6.12125 -42.12344 -15.60332 -15.58844 55.58167 -62.95275 0.00073 0.00008 0.00270 -0.00033 0.00020 0.00121 -0.02796 -0.00235 -0.00405 -0.00796 -0.00021 -0.00005 -0.00033 0.00123 -0.53670 0.95192 1.37593 0.06089 -0.05283 0.06170 0.06294 -0.08503 -0.01196 -0.51616 0.90215 1.43489 0.04954 -0.04807 0.06099 0.07560 -0.08941 -0.01264 -10.67832 -0.50027 -0.48405 3.39081 -2.27714 3.19150 -2.15790 -15.92952 -15.85274 14.81772 2.20157 14.79936 2.18421 -15.03069 -5.56765 -5.56234 19.83292 -22.46311 0.00026 0.00003 0.00096 -0.00012 0.00007 0.00043 -0.00998 -0.00084 -0.00144 -0.00284 -0.00007 -0.00002 -0.00012 0.00044 -0.19151 0.33967 0.49097 0.02173 -0.01885 0.02202 0.02246 -0.03034 -0.00427 -0.18418 0.32191 0.51200 0.01768 -0.01715 0.02176 0.02697 -0.03190 -0.00451 -9.98222 -0.46765 -0.45249 3.16977 -2.12870 2.98346 -2.01723 -14.89110 -14.81933 13.85178 2.05805 13.83461 2.04183 -14.05087 -5.20471 -5.19974 18.54005 -20.99878 0.00024 0.00003 0.00090 -0.00011 0.00007 0.00040 -0.00933 -0.00079 -0.00135 -0.00265 -0.00007 -0.00002 -0.00011 0.00041 -0.17902 0.31753 0.45896 0.02031 -0.01762 0.02058 0.02100 -0.02836 -0.00399 -0.17217 0.30092 0.47863 0.01652 -0.01603 0.02034 0.02522 -0.02982 -0.00421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.000880 -0.001555 -0.001064 -0.023020 0.001790 -0.021074 0.005569 -0.035821 -0.041130 0.070339 -0.003574 0.076594 -0.000085 -0.018434 -0.002222 0.006186 0.057956 0.335403 0.000409 0.000558 0.000196 0.000155 0.000149 0.000136 0.000484 0.000706 0.000263 0.000606 0.000351 0.000476 0.000282 0.000260 0.000260 0.001155 -0.000507 0.000228 0.000869 0.000193 -0.000067 -0.000271 -0.000625 -0.001113 0.000005 -0.001155 -0.000343 -0.000168 -0.000581 -0.000468 -0.000488 -0.000718 -0.000349 -0.005877 -0.006774 -0.085961 -0.003074 -0.091965 -0.006320 0.050808 0.052308 -0.108247 0.005676 -0.110535 0.001691 0.036369 -0.002408 -0.011710 -0.087762 -0.498247 0.000007 -0.000047 0.000091 0.000065 0.000197 0.000072 -0.000012 -0.000107 -0.000015 0.000082 -0.000067 -0.000134 -0.000057 -0.000056 0.000496 -0.000141 0.000206 0.000182 -0.000047 0.000361 0.000102 0.000524 0.000380 0.001978 0.001000 0.000980 0.000777 0.000979 0.001097 0.000588 0.000804 0.000613 0.001229 0.007432 0.007838 0.108981 0.001284 0.113039 0.000752 -0.014987 -0.011178 0.037908 -0.002101 0.033941 -0.001606 -0.017935 0.004630 0.005524 0.029805 0.162844 -0.000416 -0.000511 -0.000286 -0.000220 -0.000346 -0.000209 -0.000472 -0.000599 -0.000248 -0.000688 -0.000284 -0.000342 -0.000225 -0.000204 -0.000756 -0.001014 0.000301 -0.000410 -0.000822 -0.000554 -0.000035 -0.000254 0.000245 -0.000865 -0.001005 0.000174 -0.000435 -0.000811 -0.000517 -0.000120 -0.000316 0.000105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.000192 0.002276 0.000552 0.024640 0.005352 0.008279 0.000279 -0.026798 -0.023975 0.054455 0.001252 0.051015 -0.004503 -0.016288 0.010027 -0.004015 0.037370 0.243859 0.000470 0.000608 0.000372 0.000289 0.000451 0.000295 0.000591 0.000618 0.000419 0.000879 0.000302 0.000307 0.000239 0.000245 -0.001522 -0.000910 -0.000905 -0.000636 -0.000908 -0.000934 -0.000502 -0.000482 -0.000413 0.000598 0.000962 0.000087 0.000322 0.000830 0.000372 0.000167 -0.000134 -0.000280 0.006935 0.013067 0.014138 0.123063 -0.006036 0.126608 -0.007127 -0.072205 -0.071477 0.170052 -0.000771 0.169193 -0.003172 -0.027486 -0.003999 -0.009447 0.150355 0.807360 -0.000097 0.000336 -0.000048 0.000010 -0.000033 -0.000097 -0.000397 -0.000588 -0.000387 -0.000547 -0.000085 -0.000107 -0.000010 -0.000132 -0.000414 -0.000075 -0.000883 -0.000178 -0.000033 0.000183 -0.000555 -0.000248 -0.000297 0.000187 0.000022 -0.000111 -0.000041 0.000027 0.000067 -0.000199 0.000015 0.000279 0.002370 0.005999 0.001637 0.046186 -0.004013 0.011935 -0.000248 -0.019872 -0.017098 0.045222 -0.004353 0.045169 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0.013631172 -0.012849732 0.008877275 -0.021282491 -0.001900919 -0.014705979 -0.002031974 -0.015106279 0.078301971 0.013914587 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7931 0.7927 0.7927 0.7929 0.7928 0.7925 0.7924 0.7923 0.7922 0.7922 0.7921 0.7921 0.7916 0.7921 0.7922 0.7918 0.7911 0.7907 0.7910 0.7908 0.7915 0.7914 0.7916 0.7918 0.7918 0.7917 0.7916 0.7916 0.7916 0.7915 0.7916 0.7916 0.7916 0.7917 0.7917 0.7916 0.7916 0.7916 0.7916 0.7916 0.7916 open 1 1 1 -1241.83540959429 -1241.83540999394 -0.000000399654 -1241.83541002168 -0.000000027738 -1241.83541002291 -0.000000001227 -1241.83541002365 -0.000000000741 -1241.83541002374 -0.000000000097 -1241.83541002375 -0.000000000001 -1241.83541002 7 0.7916 1.047003791729e+03 -7.427767048828e+03 2.834662669075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572365470 LenY= 1572121928 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. 0.7916 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.02879 -0.00128 0.00008 0.02335 -0.00122 0.02534 -0.00130 -0.03796 -0.03796 0.03517 0.00123 0.03560 0.00123 -0.03701 -0.00339 -0.00342 0.03842 0.10743 0.00026 0.00000 0.00038 -0.00000 -0.00000 -0.00001 0.00048 -0.00008 -0.00002 -0.00000 0.00094 -0.00006 0.00000 0.00008 -0.00067 0.00098 0.00057 0.00012 0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00184 0.00173 0.00153 0.00016 0.00001 0.00002 0.00006 -0.00004 -0.00000 -32.36515 -1.43467 0.09170 7.54585 -5.45395 8.18834 -5.80601 -42.67834 -42.67548 39.54030 5.48896 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0.27774 0.28103 0.28792 0.29259 0.29756 0.29944 0.30462 0.31694 0.33033 0.33673 0.35530 0.35834 0.36690 0.37351 0.38513 0.40310 0.40566 0.41840 0.42491 0.43666 0.43944 0.44421 0.45457 0.45644 0.46145 0.47177 0.48274 0.48539 0.50003 0.51165 0.51357 0.52028 0.52334 0.52769 0.53371 0.53874 0.54880 0.55352 0.56399 0.56840 0.57101 0.57610 0.58213 0.59654 0.60165 0.61233 0.62133 0.62799 0.63060 0.64292 0.66426 0.67251 0.67504 0.68121 0.68178 0.69112 0.69341 0.69647 0.69936 0.70369 0.70937 0.71105 0.71545 0.71805 0.72044 0.72557 0.72913 0.73054 0.73277 0.73676 0.74036 0.74300 0.74675 0.74700 0.74941 0.75751 0.75816 0.76110 0.76475 0.76621 0.77050 0.77817 0.78107 0.78454 0.78907 0.79329 0.79604 0.80298 0.80519 0.80910 0.81577 0.81970 0.82408 0.82713 0.83438 0.84101 0.84540 0.85550 0.85977 0.86176 0.87433 0.88363 0.89320 0.91195 0.91303 0.92527 0.92701 0.93388 0.95101 0.95585 0.97216 0.98419 0.99210 1.00482 1.00752 1.01178 1.02901 1.04212 1.06288 1.06586 1.08155 1.08414 1.11305 1.12557 1.13520 1.14957 1.15543 1.16874 1.17921 1.18492 1.19150 1.19532 1.20842 1.21515 1.22800 1.23222 1.23792 1.24684 1.25015 1.25839 1.26892 1.29717 1.31365 1.33517 1.34663 1.34798 1.36462 1.37518 1.38197 1.38841 1.40011 1.40902 1.43058 1.44084 1.45190 1.49193 1.52723 1.54396 1.54967 1.56175 1.56987 1.57823 1.58074 1.58785 1.58938 1.60100 1.61333 1.62372 1.62679 1.63139 1.63708 1.64135 1.66048 1.66780 1.67687 1.69182 1.70192 1.71536 1.72543 1.72932 1.74733 1.76471 1.76544 1.77443 1.77715 1.79149 1.81637 1.83302 1.83907 1.84553 1.84901 1.86273 1.86480 1.86831 1.87302 1.87821 1.88231 1.88412 1.89052 1.89462 1.89599 1.89765 1.90311 1.90637 1.90885 1.91378 1.91663 1.92169 1.92519 1.93111 1.93817 1.94179 1.95009 1.95394 1.96210 1.96861 1.99275 1.99617 1.99929 2.01214 2.01859 2.02702 2.04138 2.04729 2.05264 2.06503 2.07620 2.08364 2.08728 2.09573 2.10745 2.11061 2.12264 2.13706 2.15360 2.18212 2.19199 2.19813 2.20919 2.21613 2.22624 2.23874 2.24493 2.25964 2.26624 2.27292 2.27401 2.28568 2.29059 2.29732 2.30540 2.33426 2.34484 2.35445 2.39587 2.39962 2.40779 2.41490 2.42998 2.44029 2.44702 2.46058 2.46394 2.47387 2.47563 2.47846 2.49569 2.51016 2.53073 2.54424 2.54496 2.56142 2.57408 2.59027 2.60032 2.61463 2.62661 2.62750 2.63756 2.65358 2.67118 2.68574 2.69187 2.70295 2.71475 2.71951 2.72702 2.72948 2.74211 2.75111 2.77996 2.80117 2.81351 2.81717 2.82364 2.83923 2.87939 2.89832 2.90614 2.92058 2.93774 2.94042 2.94759 2.95300 2.95412 2.96590 2.96711 2.97376 2.99446 2.99715 3.02091 3.02384 3.02503 3.04269 3.05251 3.07230 3.08460 3.10134 3.12084 3.14610 3.16031 3.16594 3.19488 3.21269 3.23769 3.25630 3.26785 3.27858 3.28331 3.50437 3.51704 3.58274 3.64956 3.65548 3.78905 18.97971 19.04147 19.41602 56.69710 2-A. 4.75465245e+00 -9.86039495e-01 5.38457150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.0851 -2.5063 1.3686 12.4179 -185.9590 -169.8349 -147.5457 31.2505 -3.8200 -0.6738 -18.1792 -2.0551 20.2342 31.2505 -3.8200 -0.6738 377.9844 -143.7471 -22.0720 59.1431 -148.4034 6.6024 27.3100 -23.5741 5.1100 3.8100 -9025.2930 -3863.1884 -1620.8514 778.3288 -96.7225 211.7466 45.3798 3.3820 53.9353 -2100.8513 -1444.3851 -881.9351 41.4379 -2.0390 11.2552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1241.83541 0.791641 0. 0.751066 6.888E-9 3.164E-6 -6.8643986,-5.2877894,12.1521879,23.9658577,-6.4401789,5.1554578 C01 [X(C16H27B1I1N4O1)] 2.0621193 -4.4082441 -0.428926 -0.000002765 -0.000005825 -0.000001975 0.000005358 0.000003117 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 144 C1[X(C16H27BIN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,4,6,33,42,18;21,25,29,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(14,15)(16,17);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1;/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHBO1CICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s19;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:-1.1712,-1.6451,-.4143;-.6327,-3.7764,.1438;.0676,-3.4575,-.9948;-1.3724,-2.6495,.4637;-1.9845,-2.5749,1.2662;-.3128,-2.1595,-1.3154;.0767,-1.6327,-2.0868;-2.5655,.2783,.8407;-1.3981,.8314,-1.4322;-2.9316,1.5938,.9157;-2.8766,-.3663,1.675;-1.8062,2.1265,-1.2708;-.8314,.6057,-2.3474;-2.5701,2.5853,-.1044;-3.5114,1.9983,1.7524;-1.5872,2.9106,-2.0037;-1.7391,-.1974,-.3542;-2.897,3.7728,.0158;2.1279,.849,1.1467;1.9796,-1.2736,1.8389;3.4356,1.3974,1.7019;3.4504,1.3836,2.8008;4.3072,.8398,1.3305;3.5353,2.4463,1.3741;2.1286,.8176,-.3747;1.1906,.4006,-.7634;2.2015,1.8553,-.7424;2.9811,.2494,-.7741;.919,1.5924,1.6949;-.0277,1.1772,1.3236;.9033,1.5912,2.7938;.9755,2.6406,1.3553;-.7029,-4.916,.9304;-.7511,-6.1919,.2497;.0769,-4.9028,2.1568;-1.1546,-6.9544,.9335;-1.4211,-6.1259,-.6183;.2401,-6.5456,-.0982;-.3128,-5.6615,2.8521;1.1512,-5.1112,1.9808;-.0032,-3.9219,2.6459;1.019,-4.1266,-1.7513;2.2215,-4.5696,-1.0761;.5637,-4.9568,-2.8486;3.0383,-4.6743,-1.8079;2.5249,-3.82,-.3324;2.1043,-5.5466,-.5643;1.3575,-5.0418,-3.6074;.2864,-5.9823,-2.5328;-.3121,-4.4976,-3.3276; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e4_tBuI_a.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 4 6 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 19 21 21 21 25 25 25 29 29 29 33 33 34 34 34 35 35 35 42 42 43 43 43 44 44 44 4 6 17 3 4 33 6 42 5 7 28 10 11 17 12 13 17 14 15 14 16 18 20 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 1.3491 1.3466 1.5563 1.3742 1.3855 1.3865 1.3901 1.3875 1.0121 1.0121 3.7015 1.3676 1.0993 1.5287 1.3674 1.0998 1.5287 1.4679 1.0953 1.4678 1.0954 1.2375 2.2376 1.5228 1.5217 1.5213 1.0991 1.0993 1.1034 1.0977 1.1033 1.0996 1.0984 1.0991 1.1033 1.4469 1.4533 1.1009 1.0985 1.1084 1.1004 1.1084 1.099 1.4485 1.4494 1.1016 1.0987 1.1091 1.1015 1.1083 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 6 3 3 4 2 2 6 1 1 2 1 1 3 6 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 1 1 8 20 20 20 21 21 25 19 19 19 22 22 23 19 19 19 26 26 27 7 19 19 19 30 30 31 2 2 34 33 33 33 36 36 37 33 33 33 39 39 40 3 3 43 42 42 42 45 45 46 42 42 42 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 6 17 17 4 33 33 6 42 42 2 5 5 3 7 7 28 11 17 17 13 17 17 14 15 15 14 16 16 12 18 18 8 9 9 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 25 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 104.2505 127.8052 127.8645 105.9426 133.3601 120.6972 105.5615 133.5748 120.8092 112.0634 123.4626 124.4692 112.1373 123.8146 123.8135 107.2371 116.5266 119.1376 124.3212 116.5127 119.1812 124.3053 123.0745 122.6077 114.3139 123.0399 122.6322 114.3278 117.9867 121.0378 120.9754 121.1231 121.1606 117.541 106.6042 106.8439 107.4202 111.81 112.0287 111.7552 111.8126 112.025 108.1513 108.7132 107.921 108.067 111.1933 108.2926 111.9709 107.2004 109.727 108.2861 77.4829 112.2358 111.7793 108.2178 108.9833 107.4113 108.0307 117.3569 116.364 115.0178 109.3164 109.8194 113.5331 107.9905 107.5594 108.4579 109.6868 112.6065 110.1588 108.2944 107.9546 108.0069 117.554 118.2666 116.0089 109.5724 109.6394 113.3776 108.0417 107.5257 108.5311 109.8375 113.1333 109.9426 107.7748 107.8409 108.148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 4 4 17 17 4 4 6 6 4 4 33 33 3 3 33 33 3 3 4 4 2 2 42 42 2 2 6 6 1 3 6 11 11 17 17 10 10 11 11 13 13 17 17 12 12 13 13 8 8 15 15 9 9 16 16 20 20 20 25 25 25 29 29 29 20 20 20 21 21 21 29 29 29 20 20 20 21 21 21 25 25 25 19 26 27 2 2 2 35 35 35 2 2 2 34 34 34 3 3 3 44 44 44 3 3 3 43 43 43 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 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 42 42 42 4 4 4 4 6 6 6 6 17 17 17 17 3 3 3 3 4 4 4 4 33 33 33 33 6 6 6 6 42 42 42 42 7 7 28 10 10 10 10 17 17 17 17 12 12 12 12 17 17 17 17 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 28 28 28 34 34 34 34 34 34 35 35 35 35 35 35 43 43 43 43 43 43 44 44 44 44 44 44 2 5 2 5 3 7 3 7 8 9 8 9 6 42 6 42 1 5 1 5 34 35 34 35 1 7 1 7 43 44 43 44 28 28 25 14 15 14 15 1 9 1 9 14 16 14 16 1 8 1 8 12 18 12 18 10 18 10 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 7 7 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 48 49 50 48 49 50 1.2616 -179.5075 -175.6691 3.5619 -2.0943 -176.7087 174.8339 0.2195 4.2535 179.3224 -171.9774 3.0915 -1.2398 175.9886 178.9011 -3.8705 0.0067 -179.2151 179.8875 0.6657 -41.4872 100.4987 138.6704 -79.3437 2.1435 176.758 -175.5189 -0.9044 -56.6611 90.7043 120.2299 -92.4048 83.0289 -90.9648 -74.9582 178.7621 -0.482 0.093 -179.1511 173.5307 -1.7108 -5.0274 179.7311 -179.9865 -0.1167 -0.2987 179.5712 -173.4268 1.8128 6.235 -178.5254 1.4481 -178.4253 -179.2506 0.876 -1.3381 178.5355 178.7822 -1.3442 -61.3607 60.9618 179.9537 -177.785 -55.4626 63.5293 55.8754 178.1978 -62.8102 62.4863 -179.983 -60.6617 178.7652 -63.7041 55.6172 -54.7462 62.7845 -177.8942 -61.2762 61.5291 -179.6279 -178.022 -55.2168 63.6263 55.6086 178.4139 -62.7431 119.4973 -4.4754 -121.1775 -160.1363 -41.8278 79.7749 57.3762 175.6846 -62.7126 160.1495 -79.1789 41.4566 -56.9795 63.6921 -175.6725 -155.7204 -37.3036 84.1555 56.1835 174.6003 -63.9406 154.2681 -85.2653 35.7539 -57.8719 62.5948 -176.386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00113 0.00260 0.00286 0.00298 0.00321 0.00381 0.00417 0.00434 0.00499 0.00618 0.00698 0.00794 0.00848 0.00937 0.01012 0.01137 0.01179 0.01502 0.01762 0.01836 0.01889 0.02143 0.02218 0.02272 0.02342 0.02386 0.02507 0.03240 0.03423 0.04055 0.04323 0.04352 0.04428 0.04433 0.04563 0.04627 0.04671 0.05999 0.06052 0.06079 0.06104 0.06129 0.06145 0.06169 0.06182 0.06230 0.06748 0.08212 0.08970 0.09516 0.10261 0.10523 0.10698 0.11041 0.11466 0.11605 0.11969 0.12157 0.12335 0.12517 0.12736 0.12768 0.13304 0.13496 0.13527 0.13858 0.14342 0.14663 0.15347 0.15405 0.15474 0.15746 0.15971 0.16006 0.16551 0.16660 0.16994 0.17185 0.17381 0.17539 0.18339 0.18574 0.18862 0.19349 0.19479 0.19685 0.20493 0.20608 0.22287 0.22957 0.24570 0.25409 0.25738 0.27247 0.28632 0.30163 0.30201 0.30743 0.31855 0.32002 0.32134 0.32267 0.32647 0.33306 0.33740 0.33799 0.33855 0.33877 0.33930 0.34000 0.34052 0.34130 0.34301 0.34426 0.34601 0.34725 0.34812 0.34817 0.34835 0.34870 0.34936 0.34988 0.35134 0.35375 0.35756 0.35908 0.37086 0.38092 0.38519 0.38971 0.39311 0.39691 0.44520 0.45906 0.46016 0.48246 0.48449 0.49999 0.50420 0.54603 0.57579 0.68671 0.75714 Angle between quadratic step and forces= 73.68 degrees. 1 2 0.00057657 0.00000018 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.54945 2.54475 2.94097 2.59688 2.61815 2.62020 2.62689 2.62194 1.91252 1.91254 6.99488 2.58431 2.07731 2.88884 2.58397 2.07839 2.88877 2.77385 2.06989 2.77369 2.07007 2.33853 4.22839 2.87769 2.87565 2.87493 2.07693 2.07746 2.08521 2.07439 2.08487 2.07796 2.07573 2.07700 2.08490 2.73423 2.74635 2.08036 2.07593 2.09453 2.07952 2.09453 2.07681 2.73724 2.73888 2.08180 2.07630 2.09587 2.08150 2.09432 2.07646 1.81952 2.23062 2.23166 1.84905 2.32757 2.10656 1.84240 2.33132 2.10852 1.95587 2.15483 2.17240 1.95717 2.16097 2.16095 1.87164 2.03377 2.07934 2.16981 2.03353 2.08010 2.16954 2.14805 2.13991 1.99515 2.14745 2.14034 1.99540 2.05926 2.11251 2.11142 2.11400 2.11465 2.05148 1.86059 1.86478 1.87484 1.95145 1.95527 1.95050 1.95150 1.95521 1.88760 1.89740 1.88358 1.88612 1.94069 1.89006 1.95426 1.87100 1.91510 1.88995 1.35233 1.95888 1.95092 1.88876 1.90212 1.87468 1.88549 2.04826 2.03094 2.00744 1.90793 1.91671 1.98153 1.88479 1.87727 1.89295 1.91440 1.96535 1.92263 1.89009 1.88416 1.88508 2.05170 2.06414 2.02474 1.91240 1.91357 1.97881 1.88568 1.87668 1.89423 1.91703 1.97455 1.91886 1.88103 1.88218 1.88754 0.02202 -3.13300 -3.06600 0.06217 -0.03655 -3.08415 3.05143 0.00383 0.07424 3.12977 -3.00157 0.05396 -0.02164 3.07158 3.12241 -0.06755 0.00012 -3.12789 3.13963 0.01162 -0.72409 1.75403 2.42026 -1.38481 0.03741 3.08501 -3.06338 -0.01578 -0.98892 1.58309 2.09841 -1.61277 1.44913 -1.58763 -1.30827 3.11999 -0.00841 0.00162 -3.12678 3.02868 -0.02986 -0.08775 3.13690 -3.14136 -0.00204 -0.00521 3.13411 -3.02687 0.03164 0.10882 -3.11586 0.02527 -3.11411 -3.12851 0.01529 -0.02335 3.11603 3.12034 -0.02346 -1.07095 1.06398 3.14078 -3.10293 -0.96800 1.10880 0.97521 3.11014 -1.09625 1.09059 -3.14130 -1.05875 3.12004 -1.11185 0.97070 -0.95550 1.09580 -3.10484 -1.06947 1.07389 -3.13510 -3.10707 -0.96371 1.11049 0.97055 3.11391 -1.09507 2.08562 -0.07811 -2.11495 -2.79491 -0.73003 1.39234 1.00140 3.06627 -1.09454 2.79514 -1.38193 0.72355 -0.99448 1.11164 -3.06606 -2.71783 -0.65107 1.46879 0.98059 3.04735 -1.11597 2.69249 -1.48816 0.62402 -1.01005 1.09248 -3.07852 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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8.801629 8.717282 9.143525 5.942853 10.028116 8.022455 6.414561 9.250409 9.581978 9.226690 10.100320 7.802085 7.031166 8.765712 7.749056 8.390334 7.684172 8.752025 9.299946 2.092395 1.098535 3.382440 1.779259 0.000000 5.109432 2.913529 3.220208 4.253878 4.751497 4.585292 5.302601 7.437580 7.673579 8.794126 7.144351 8.987042 7.572868 9.553561 9.512945 9.817780 6.654501 10.785315 7.732648 5.879772 8.748847 9.032326 8.551405 9.689126 7.606607 7.042454 8.650837 7.358120 8.360752 7.857104 8.660849 9.329462 2.145379 1.108377 2.794671 1.782327 1.790608 0.000000 5.247586 3.315225 4.449780 3.987397 3.851829 5.443475 6.385525 6.663394 7.854354 7.952749 5.999803 8.937578 8.159731 9.046877 8.373337 9.933902 6.493921 10.184691 7.159005 5.053148 8.074657 7.987323 8.119460 9.095428 7.638801 7.216727 8.703060 7.677023 7.448117 7.013174 7.354099 8.533685 2.097753 2.691781 1.100435 2.461957 3.672534 3.129109 0.000000 4.810783 2.887655 3.572535 3.838011 4.095866 4.660535 5.458907 6.645291 7.311799 7.922135 6.231448 8.467756 7.439572 8.799575 8.505121 9.366080 6.160504 9.958634 6.096999 3.928492 6.903423 6.938386 6.767359 7.947738 6.454040 6.157320 7.553174 6.298688 6.713655 6.431583 6.756015 7.778925 2.139857 2.789849 1.108378 3.132274 3.794973 2.685128 1.790303 0.000000 3.989110 2.584222 3.670926 2.873338 2.764720 4.346723 5.257901 5.240781 6.416494 6.480126 4.673510 7.427958 6.791088 7.516492 6.939387 8.414918 5.087882 8.631357 5.436072 3.405281 6.403988 6.332452 6.556192 7.395384 6.011006 5.633240 7.051057 6.164588 5.671176 5.267824 5.589057 6.759420 2.102557 3.384362 1.099000 3.668005 4.186051 3.804343 1.778869 1.785892 0.000000 3.569641 2.538126 1.387473 3.578691 4.531489 2.415190 2.686983 6.242585 5.525059 7.446002 6.407472 6.878488 5.116068 7.787395 8.385386 7.508492 4.999778 8.992105 5.863850 4.685260 6.948282 7.549554 6.706297 7.700760 5.250882 4.636918 6.180526 4.894274 6.677747 6.219344 7.305083 7.446274 3.283279 3.376820 4.094264 4.464297 3.351912 3.031710 5.031976 3.862076 4.519139 0.000000 4.527810 3.203688 2.425395 4.355934 5.211136 3.505507 3.774531 7.077532 6.511512 8.277039 7.157353 7.816534 6.141720 8.665836 9.165381 8.445097 5.943411 9.848214 5.857590 4.406762 6.693021 7.209860 6.277234 7.546660 5.433542 5.085673 6.433597 4.887857 6.880759 6.621412 7.393870 7.710445 3.563451 3.636729 3.893798 4.596102 3.987521 2.964272 4.800561 3.283838 4.384346 1.448487 0.000000 4.461265 3.432046 2.435234 4.476989 5.394297 3.308125 3.444839 7.127999 6.273622 8.324480 7.305592 7.634036 5.756648 8.615933 9.281618 8.199720 5.846083 9.817661 7.219192 6.127245 8.326488 8.969381 8.067155 9.025873 6.474063 5.782981 7.315938 6.103438 7.978754 7.441912 8.650318 8.692635 3.985847 3.585211 5.029259 4.609537 3.206346 3.192786 5.810555 4.867467 5.619812 1.449353 2.457626 0.000000 5.370126 4.253399 3.311615 5.358605 6.251916 4.218652 4.254482 7.933846 7.080724 9.074539 8.104104 8.367156 6.568503 9.330525 10.004918 8.886197 6.706733 10.483704 6.329748 5.097523 7.024380 7.622902 6.470299 7.815021 5.748346 5.500942 6.668686 5.031411 7.485452 7.310716 8.061646 8.232154 4.642546 4.571238 4.953809 5.504075 4.838281 3.775568 5.824026 4.255111 5.445480 2.093049 1.101643 2.699414 0.000000 4.289274 3.193582 2.570705 4.146440 4.943742 3.431640 3.722355 6.639571 6.183474 7.787172 6.718203 7.416177 5.908656 8.187726 8.639197 8.062430 5.595151 9.336418 4.913722 3.390540 5.673469 6.144171 5.258798 6.572547 4.654712 4.447451 5.699223 4.118601 5.998494 5.850599 6.456236 6.854728 3.635195 4.086193 3.655255 4.996633 4.579332 3.564330 4.645893 2.984137 3.907949 2.091681 1.098732 3.386772 1.780612 0.000000 5.096327 3.335542 2.949126 4.640839 5.375869 4.228300 4.663390 7.596681 7.327950 8.862008 7.527249 8.640988 7.046159 9.390892 9.686494 9.339258 6.590118 10.592445 6.620542 4.903992 7.424718 7.820734 7.016314 8.348073 6.367085 6.020275 7.404622 5.865651 7.581100 7.301933 7.979137 8.484579 3.242229 3.038461 3.453840 3.853066 3.573116 2.165803 4.186559 2.752391 4.169750 2.145475 1.109086 2.817653 1.783129 1.792168 0.000000 5.303592 4.431000 3.316557 5.454343 6.403697 4.043640 3.946475 7.967368 6.842513 9.104194 8.227571 8.176387 6.186566 9.266607 10.099350 8.630376 6.606126 10.436743 7.609008 6.651965 8.600599 9.312982 8.226574 9.253584 6.736344 6.142976 7.516009 6.217762 8.504025 8.056614 9.229220 9.153849 4.985319 4.543867 5.906367 5.530792 4.222725 3.978076 6.700693 5.592480 6.496952 2.096996 2.716046 1.101481 2.489697 3.685330 3.173780 0.000000 5.042148 3.588079 2.964342 4.778877 5.585625 4.056392 4.377362 7.662071 7.104583 8.924320 7.697343 8.468939 6.684700 9.351972 9.822146 9.103432 6.504864 10.573063 7.974719 6.644517 9.072434 9.628830 8.810912 9.841678 7.368178 6.685016 8.264401 7.013426 8.697572 8.138009 9.279539 9.483923 3.756217 2.976991 4.816710 3.877734 2.569330 2.499338 5.427558 4.677504 5.581019 2.142662 2.803941 1.108268 3.132015 3.811609 2.714661 1.785173 0.000000 4.166793 3.559989 2.582234 4.348996 5.253282 3.084744 3.146153 6.727644 5.759378 7.872242 6.976448 7.095138 5.222469 8.102764 8.845227 7.632782 5.419322 9.287564 7.386459 6.506832 8.607690 9.289939 8.457179 9.226346 6.552023 5.729377 7.304855 6.316642 7.989267 7.342832 8.719084 8.633700 4.296380 3.982563 5.513071 4.990345 3.349892 3.863755 6.288355 5.540520 6.009186 2.096282 3.390246 1.098814 3.683289 4.180863 3.817753 1.778279 1.787250 0.000000 C16H27BIN4O(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 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,4,6,33,42,18;21,25,29,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(14,15)(16,17);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1;/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHBO1CICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s19;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.0762,1.7154,-.0078;2.2128,1.2692,-.6243;2.1469,1.1648,.7443;.9352,1.6048,-1.0423;.6657,1.7407,-2.0083;.8333,1.4728,1.079;.4685,1.4337,2.0223;-2.1953,2.0625,-1.4;-2.2921,2.0652,1.2126;-3.5589,2.166,-1.401;-1.7055,2.0194,-2.3832;-3.6521,2.1665,1.1134;-1.8743,2.0432,2.2297;-4.36,2.2076,-.1717;-4.1467,2.2129,-2.3241;-4.3059,2.2219,1.9907;-1.4558,1.9833,-.0644;-5.595,2.2728,-.2168;-1.83,-2.231,.5698;.147,-2.1471,-.475;-2.1505,-3.7052,.7768;-2.2339,-4.243,-.178;-1.3967,-4.2074,1.3998;-3.1233,-3.7763,1.2927;-1.6611,-1.4979,1.8926;-1.409,-.4417,1.7316;-2.6248,-1.5252,2.429;-.8983,-1.9687,2.5294;-2.8492,-1.5461,-.3284;-2.6022,-.491,-.5082;-2.9509,-2.0593,-1.295;-3.829,-1.5741,.178;3.2384,1.1071,-1.5432;4.5345,1.6479,-1.1952;3.2719,-.1588,-2.2563;5.1344,1.773,-2.1098;4.4134,2.6361,-.731;5.1116,1.0031,-.5025;3.8697,-.0516,-3.1739;3.7085,-.9777,-1.6503;2.2548,-.4566,-2.5474;3.0605,.7931,1.7202;3.6745,-.5133,1.6004;3.8775,1.8263,2.3248;4.0083,-.8566,2.5925;2.9374,-1.2344,1.2211;4.5569,-.5249,.9286;4.1899,1.5133,3.3336;4.7927,2.0541,1.7426;3.296,2.7533,2.4249; 0.2327950 0.1481332 0.1131510 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1241.83541002373 -1241.83541002 1 0.7916 1.047003790780e+03 -7.427767046351e+03 2.834662667546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572365470 LenY= 1572121928 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. 0.7916 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 15111 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 4.19D+02 1.13D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 5.19D+01 1.46D+00. 150 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 3.57D+00 3.41D-01. 150 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 7.09D-02 3.11D-02. 150 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 8.34D-04 3.52D-03. 150 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 9.33D-06 3.02D-04. 148 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 8.42D-08 2.06D-05. 80 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 6.91D-10 1.90D-06. 18 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 6.03D-12 1.38D-07. 3 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 5.14D-14 1.53D-08. 1 vectors produced by pass 10 Test12= 7.08D-14 1.00D-09 XBig12= 6.59D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.02D-15 Solved reduced A of dimension 1150 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.244 -20.707 191.784 -4.077 -3.333 224.663 376.914 -15.780 206.966 -9.513 -1.977 269.905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.02879 -0.00128 0.00008 0.02335 -0.00122 0.02534 -0.00130 -0.03796 -0.03796 0.03517 0.00123 0.03560 0.00123 -0.03701 -0.00339 -0.00342 0.03842 0.10743 0.00026 0.00000 0.00038 -0.00000 -0.00000 -0.00001 0.00048 -0.00008 -0.00002 -0.00000 0.00094 -0.00006 0.00000 0.00008 -0.00067 0.00098 0.00057 0.00012 0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00184 0.00173 0.00153 0.00016 0.00001 0.00002 0.00006 -0.00004 -0.00000 -32.36518 -1.43472 0.09175 7.54585 -5.45395 8.18837 -5.80603 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Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 144 C1[X(C16H27BIN4O)] 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 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,4,6,33,42,18;21,25,29,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(14,15)(16,17);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1;/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHBO1CICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s19;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:-1.1712,-1.6451,-.4143;-.6327,-3.7764,.1438;.0676,-3.4575,-.9948;-1.3724,-2.6495,.4637;-1.9845,-2.5749,1.2662;-.3128,-2.1595,-1.3154;.0767,-1.6327,-2.0868;-2.5655,.2783,.8407;-1.3981,.8314,-1.4322;-2.9316,1.5938,.9157;-2.8766,-.3663,1.675;-1.8062,2.1265,-1.2708;-.8314,.6057,-2.3474;-2.5701,2.5853,-.1044;-3.5114,1.9983,1.7524;-1.5872,2.9106,-2.0037;-1.7391,-.1974,-.3542;-2.897,3.7728,.0158;2.1279,.849,1.1467;1.9796,-1.2736,1.8389;3.4356,1.3974,1.7019;3.4504,1.3836,2.8008;4.3072,.8398,1.3305;3.5353,2.4463,1.3741;2.1286,.8176,-.3747;1.1906,.4006,-.7634;2.2015,1.8553,-.7424;2.9811,.2494,-.7741;.919,1.5924,1.6949;-.0277,1.1772,1.3236;.9033,1.5912,2.7938;.9755,2.6406,1.3553;-.7029,-4.916,.9304;-.7511,-6.1919,.2497;.0769,-4.9028,2.1568;-1.1546,-6.9544,.9335;-1.4211,-6.1259,-.6183;.2401,-6.5456,-.0982;-.3128,-5.6615,2.8521;1.1512,-5.1112,1.9808;-.0032,-3.9219,2.6459;1.019,-4.1266,-1.7513;2.2215,-4.5696,-1.0761;.5637,-4.9568,-2.8486;3.0383,-4.6743,-1.8079;2.5249,-3.82,-.3324;2.1043,-5.5466,-.5643;1.3575,-5.0418,-3.6074;.2864,-5.9823,-2.5328;-.3121,-4.4976,-3.3276; chk=e4_tBuI_a.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 46 47 48 49 50 12 12 12 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e4_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1256 A 1110 A 1110 1690 1256 95 94 2304.3138111627 50 50 50 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 -0.0486331620 0.000000 2.268001 0.000000 2.270803 1.374209 0.000000 1.349110 1.385464 2.203151 0.000000 2.085687 2.128600 3.178445 1.012062 0.000000 1.346625 2.201309 1.390093 2.127892 3.103509 0.000000 2.086767 3.173952 2.126612 3.104615 4.047080 1.012073 0.000000 2.686712 4.545519 4.925298 3.183901 2.942636 3.958033 4.382137 0.000000 2.687179 4.929682 4.553571 3.963818 4.385025 3.183919 2.945432 2.614358 0.000000 3.918970 5.892340 6.177477 4.543186 4.289237 5.091475 5.336214 1.367560 2.906125 0.000000 2.984824 4.359919 5.035123 2.990476 2.416800 4.327983 4.947448 1.099267 3.643564 2.102715 0.000000 3.919391 6.182395 5.896493 5.099627 5.345173 4.538941 4.282847 2.906995 1.367379 2.516151 4.004671 0.000000 2.986396 5.044640 4.375828 4.334878 4.950158 2.996758 2.429652 3.643914 1.099838 4.004367 4.616016 2.102863 0.000000 4.466480 6.654820 6.653302 5.400026 5.371161 5.392142 5.359759 2.493151 2.492511 1.467857 3.460131 1.467774 3.460147 0.000000 4.842047 6.649948 7.079730 5.276155 4.845809 6.076969 6.387317 2.164353 3.996130 1.095339 2.449538 3.473234 5.092106 2.162949 0.000000 4.842876 7.087893 6.656504 6.086725 6.398473 5.272911 4.839096 3.997081 2.164517 3.473392 5.092499 1.095432 2.449825 2.163113 4.317727 0.000000 1.556293 3.779091 3.781965 2.610781 2.887652 2.609245 2.891220 1.528707 1.528674 2.498606 2.332450 2.498978 2.332734 2.914854 3.521324 3.521828 0.000000 5.702363 7.882493 7.879590 6.615919 6.533691 6.606235 6.517917 3.605827 3.604847 2.357785 4.459303 2.356992 4.458878 1.237495 2.557707 2.556833 4.152092 0.000000 4.420562 5.479146 5.232341 4.995821 5.352506 4.590256 4.563140 4.737886 4.368533 5.119275 5.177017 4.791030 4.585413 5.162521 5.787041 5.289337 4.278082 5.922659 0.000000 3.891266 3.995118 4.056471 3.875544 4.211287 3.998671 4.377334 4.905329 5.151707 5.761406 4.942927 5.963481 5.381346 6.274346 6.392479 6.707802 4.449359 7.250605 2.237566 0.000000 5.912466 6.763601 6.495057 6.405236 6.733946 5.983827 5.900689 6.164996 5.788583 6.418572 6.554027 6.070049 5.935604 6.382990 6.973141 6.422577 5.792140 6.970520 1.522809 3.045165 0.000000 6.392866 7.096260 7.020454 6.707260 6.896571 6.607465 6.660995 6.422967 6.459951 6.657883 6.660360 6.690410 6.741151 6.791943 7.067075 7.126807 6.275737 7.331719 2.184184 3.185850 1.099062 0.000000 6.263507 6.864378 6.469014 6.721927 7.158886 6.110734 5.973980 6.912972 6.339011 7.289789 7.292508 6.767304 6.323555 7.239004 7.915239 7.081558 6.361781 7.888740 2.187034 3.184807 1.099346 1.786557 0.000000 6.487520 7.589897 7.245067 7.133053 7.462650 6.576782 6.370046 6.496443 5.900922 6.538898 7.008072 5.969018 6.025371 6.283364 7.071018 6.153379 6.147774 6.706654 2.140906 4.058795 1.103444 1.780975 1.782853 0.000000 4.117697 5.385052 4.786399 4.998110 5.578502 3.963476 3.625766 4.878817 3.681903 5.279543 5.536749 4.242554 3.563511 5.027497 6.142340 4.565212 3.998796 5.843176 1.521729 3.048877 2.521209 3.485829 2.766630 2.772924 0.000000 3.144016 4.647027 4.024937 4.168688 4.801500 3.019807 2.669564 4.086110 2.708153 4.608213 4.803799 3.495256 2.576731 4.398839 5.566912 3.943835 3.018000 5.356043 2.174494 3.193419 3.480176 4.333224 3.780313 3.775063 1.097719 0.000000 4.871903 6.366606 5.730914 5.875412 6.417452 4.771674 4.299835 5.264750 3.805449 5.400635 6.047057 4.051544 3.651906 4.869121 6.235536 4.130223 4.460155 5.499739 2.141671 4.062318 2.776193 3.786318 3.124400 2.570507 1.103267 1.771567 0.000000 4.578208 5.487141 4.720012 5.374809 6.066015 4.116530 3.701530 5.776941 4.466479 6.294681 6.378882 5.166131 4.139798 6.059772 7.182920 5.427986 4.759895 6.898613 2.185610 3.185957 2.766749 3.779732 2.556600 3.122152 1.099611 1.796940 1.785394 0.000000 4.392998 5.799742 5.784517 4.975892 5.097059 4.965431 5.040980 3.820752 3.965655 3.928650 4.271237 4.062903 4.514122 4.049347 4.449351 4.658076 3.803635 4.704864 1.521349 3.059320 2.524147 2.770293 3.489849 2.770699 2.519185 2.745387 2.766599 3.485878 0.000000 3.506103 5.127925 5.183093 4.146174 4.232044 4.263658 4.420051 2.735223 3.097037 2.961830 3.259144 3.285548 3.801106 3.238160 3.604751 4.062881 2.762841 4.084169 2.187645 3.209549 3.490882 3.784450 4.348047 3.782583 2.768230 2.538269 3.114076 3.783362 1.098426 0.000000 5.006893 6.180021 6.367229 5.347106 5.294253 5.694937 5.907394 4.191807 4.871675 4.270151 4.401293 4.914215 5.514788 4.631752 4.554179 5.564141 4.482397 5.188453 2.182511 3.205792 2.764444 2.555479 3.780510 3.110280 3.484123 3.762191 3.776226 4.341351 1.099103 1.788857 0.000000 5.109457 6.725422 6.598035 5.855955 5.997547 5.642078 5.560281 4.287660 4.083754 4.068745 4.897183 3.859880 4.595164 3.834738 4.550031 4.233538 4.283195 4.251232 2.140378 4.069755 2.778075 3.129583 3.787288 2.567165 2.765033 3.090710 2.553415 3.778116 1.103281 1.774549 1.782114 0.000000 3.567424 1.386549 2.535232 2.409022 2.690027 3.576898 4.526751 5.518881 6.252903 6.880763 5.097030 7.460527 6.422648 7.799209 7.508088 8.405161 4.998969 9.008118 6.426172 4.613862 7.588208 7.773894 7.641348 8.506564 6.526540 5.892475 7.555421 6.569512 6.750842 6.143077 6.956688 7.752386 0.000000 4.614175 2.420710 3.113803 3.602845 3.954394 4.347600 5.189459 6.745675 7.250837 8.112621 6.362938 8.521751 7.277288 8.970704 8.772483 9.414440 6.105319 10.195795 7.659459 5.845599 8.788272 9.030431 8.729181 9.708461 7.603693 6.946789 8.628962 7.514475 8.091476 7.481931 8.353755 9.067275 1.446894 0.000000 4.333631 2.413357 3.467149 3.169284 3.234430 4.442193 5.357322 5.963009 6.923690 7.266115 5.434621 8.043907 7.173281 8.257794 7.788742 9.007040 5.634150 9.417711 6.189477 4.109947 7.153963 7.163372 7.180176 8.159703 6.583374 6.155802 7.654419 6.600657 6.565759 6.137660 6.577224 7.638829 1.453304 2.446247 0.000000 5.477779 3.316047 4.176209 4.336011 4.469892 5.362615 6.241737 7.369622 8.141016 8.730981 6.849742 9.367319 8.247736 9.699906 9.293907 10.302093 6.903464 10.906494 8.468422 6.550894 9.561011 9.706494 9.525694 10.514843 8.537945 7.904232 9.575154 8.480284 8.827644 8.218585 8.984599 9.837654 2.087877 1.100881 2.687421 0.000000 4.492355 2.592760 3.078652 3.641187 4.059316 4.176865 4.958660 6.667147 7.004785 8.014189 6.367911 8.287031 6.975079 8.801629 8.717282 9.143525 5.942853 10.028116 8.022455 6.414561 9.250409 9.581978 9.226690 10.100320 7.802085 7.031166 8.765712 7.749056 8.390334 7.684172 8.752025 9.299946 2.092395 1.098535 3.382440 1.779259 0.000000 5.109432 2.913529 3.220208 4.253878 4.751497 4.585292 5.302601 7.437580 7.673579 8.794126 7.144351 8.987042 7.572868 9.553561 9.512945 9.817780 6.654501 10.785315 7.732648 5.879772 8.748847 9.032326 8.551405 9.689126 7.606607 7.042454 8.650837 7.358120 8.360752 7.857104 8.660849 9.329462 2.145379 1.108377 2.794671 1.782327 1.790608 0.000000 5.247586 3.315225 4.449780 3.987397 3.851829 5.443475 6.385525 6.663394 7.854354 7.952749 5.999803 8.937578 8.159731 9.046877 8.373337 9.933902 6.493921 10.184691 7.159005 5.053148 8.074657 7.987323 8.119460 9.095428 7.638801 7.216727 8.703060 7.677023 7.448117 7.013174 7.354099 8.533685 2.097753 2.691781 1.100435 2.461957 3.672534 3.129109 0.000000 4.810783 2.887655 3.572535 3.838011 4.095866 4.660535 5.458907 6.645291 7.311799 7.922135 6.231448 8.467756 7.439572 8.799575 8.505121 9.366080 6.160504 9.958634 6.096999 3.928492 6.903423 6.938386 6.767359 7.947738 6.454040 6.157320 7.553174 6.298688 6.713655 6.431583 6.756015 7.778925 2.139857 2.789849 1.108378 3.132274 3.794973 2.685128 1.790303 0.000000 3.989110 2.584222 3.670926 2.873338 2.764720 4.346723 5.257901 5.240781 6.416494 6.480126 4.673510 7.427958 6.791088 7.516492 6.939387 8.414918 5.087882 8.631357 5.436072 3.405281 6.403988 6.332452 6.556192 7.395384 6.011006 5.633240 7.051057 6.164588 5.671176 5.267824 5.589057 6.759420 2.102557 3.384362 1.099000 3.668005 4.186051 3.804343 1.778869 1.785892 0.000000 3.569641 2.538126 1.387473 3.578691 4.531489 2.415190 2.686983 6.242585 5.525059 7.446002 6.407472 6.878488 5.116068 7.787395 8.385386 7.508492 4.999778 8.992105 5.863850 4.685260 6.948282 7.549554 6.706297 7.700760 5.250882 4.636918 6.180526 4.894274 6.677747 6.219344 7.305083 7.446274 3.283279 3.376820 4.094264 4.464297 3.351912 3.031710 5.031976 3.862076 4.519139 0.000000 4.527810 3.203688 2.425395 4.355934 5.211136 3.505507 3.774531 7.077532 6.511512 8.277039 7.157353 7.816534 6.141720 8.665836 9.165381 8.445097 5.943411 9.848214 5.857590 4.406762 6.693021 7.209860 6.277234 7.546660 5.433542 5.085673 6.433597 4.887857 6.880759 6.621412 7.393870 7.710445 3.563451 3.636729 3.893798 4.596102 3.987521 2.964272 4.800561 3.283838 4.384346 1.448487 0.000000 4.461265 3.432046 2.435234 4.476989 5.394297 3.308125 3.444839 7.127999 6.273622 8.324480 7.305592 7.634036 5.756648 8.615933 9.281618 8.199720 5.846083 9.817661 7.219192 6.127245 8.326488 8.969381 8.067155 9.025873 6.474063 5.782981 7.315938 6.103438 7.978754 7.441912 8.650318 8.692635 3.985847 3.585211 5.029259 4.609537 3.206346 3.192786 5.810555 4.867467 5.619812 1.449353 2.457626 0.000000 5.370126 4.253399 3.311615 5.358605 6.251916 4.218652 4.254482 7.933846 7.080724 9.074539 8.104104 8.367156 6.568503 9.330525 10.004918 8.886197 6.706733 10.483704 6.329748 5.097523 7.024380 7.622902 6.470299 7.815021 5.748346 5.500942 6.668686 5.031411 7.485452 7.310716 8.061646 8.232154 4.642546 4.571238 4.953809 5.504075 4.838281 3.775568 5.824026 4.255111 5.445480 2.093049 1.101643 2.699414 0.000000 4.289274 3.193582 2.570705 4.146440 4.943742 3.431640 3.722355 6.639571 6.183474 7.787172 6.718203 7.416177 5.908656 8.187726 8.639197 8.062430 5.595151 9.336418 4.913722 3.390540 5.673469 6.144171 5.258798 6.572547 4.654712 4.447451 5.699223 4.118601 5.998494 5.850599 6.456236 6.854728 3.635195 4.086193 3.655255 4.996633 4.579332 3.564330 4.645893 2.984137 3.907949 2.091681 1.098732 3.386772 1.780612 0.000000 5.096327 3.335542 2.949126 4.640839 5.375869 4.228300 4.663390 7.596681 7.327950 8.862008 7.527249 8.640988 7.046159 9.390892 9.686494 9.339258 6.590118 10.592445 6.620542 4.903992 7.424718 7.820734 7.016314 8.348073 6.367085 6.020275 7.404622 5.865651 7.581100 7.301933 7.979137 8.484579 3.242229 3.038461 3.453840 3.853066 3.573116 2.165803 4.186559 2.752391 4.169750 2.145475 1.109086 2.817653 1.783129 1.792168 0.000000 5.303592 4.431000 3.316557 5.454343 6.403697 4.043640 3.946475 7.967368 6.842513 9.104194 8.227571 8.176387 6.186566 9.266607 10.099350 8.630376 6.606126 10.436743 7.609008 6.651965 8.600599 9.312982 8.226574 9.253584 6.736344 6.142976 7.516009 6.217762 8.504025 8.056614 9.229220 9.153849 4.985319 4.543867 5.906367 5.530792 4.222725 3.978076 6.700693 5.592480 6.496952 2.096996 2.716046 1.101481 2.489697 3.685330 3.173780 0.000000 5.042148 3.588079 2.964342 4.778877 5.585625 4.056392 4.377362 7.662071 7.104583 8.924320 7.697343 8.468939 6.684700 9.351972 9.822146 9.103432 6.504864 10.573063 7.974719 6.644517 9.072434 9.628830 8.810912 9.841678 7.368178 6.685016 8.264401 7.013426 8.697572 8.138009 9.279539 9.483923 3.756217 2.976991 4.816710 3.877734 2.569330 2.499338 5.427558 4.677504 5.581019 2.142662 2.803941 1.108268 3.132015 3.811609 2.714661 1.785173 0.000000 4.166793 3.559989 2.582234 4.348996 5.253282 3.084744 3.146153 6.727644 5.759378 7.872242 6.976448 7.095138 5.222469 8.102764 8.845227 7.632782 5.419322 9.287564 7.386459 6.506832 8.607690 9.289939 8.457179 9.226346 6.552023 5.729377 7.304855 6.316642 7.989267 7.342832 8.719084 8.633700 4.296380 3.982563 5.513071 4.990345 3.349892 3.863755 6.288355 5.540520 6.009186 2.096282 3.390246 1.098814 3.683289 4.180863 3.817753 1.778279 1.787250 0.000000 C16H27BIN4O(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 0 0 0 0 0 401.91286999999994 AuxInfo=1/0/N:34,35,43,44,10,12,8,9,14,2,3,1,17,4,6,33,42,18;21,25,29,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(14,15)(16,17);(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1;/rA:50nC3C3C3NHNHC3C3C3HC3HC3HHBO1CICHHHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:;s2;s1s2;s4;s1s3;s6;;;s8;s8;s9;s9;s10s12;s10;s12;s1s8s9;s14;;s19;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;s2;s33;s33;s34;s34;s34;s35;s35;s35;s3;s42;s42;s43;s43;s43;s44;s44;s44;/rC:.0762,1.7154,-.0078;2.2128,1.2692,-.6243;2.1469,1.1648,.7443;.9352,1.6048,-1.0423;.6657,1.7407,-2.0083;.8333,1.4728,1.079;.4685,1.4337,2.0223;-2.1953,2.0625,-1.4;-2.2921,2.0652,1.2126;-3.5589,2.166,-1.401;-1.7055,2.0194,-2.3832;-3.6521,2.1665,1.1134;-1.8743,2.0432,2.2297;-4.36,2.2076,-.1717;-4.1467,2.2129,-2.3241;-4.3059,2.2219,1.9907;-1.4558,1.9833,-.0644;-5.595,2.2728,-.2168;-1.83,-2.231,.5698;.147,-2.1471,-.475;-2.1505,-3.7052,.7768;-2.2339,-4.243,-.178;-1.3967,-4.2074,1.3998;-3.1233,-3.7763,1.2927;-1.6611,-1.4979,1.8926;-1.409,-.4417,1.7316;-2.6248,-1.5252,2.429;-.8983,-1.9687,2.5294;-2.8492,-1.5461,-.3284;-2.6022,-.491,-.5082;-2.9509,-2.0593,-1.295;-3.829,-1.5741,.178;3.2384,1.1071,-1.5432;4.5345,1.6479,-1.1952;3.2719,-.1588,-2.2563;5.1344,1.773,-2.1098;4.4134,2.6361,-.731;5.1116,1.0031,-.5025;3.8697,-.0516,-3.1739;3.7085,-.9777,-1.6503;2.2548,-.4566,-2.5474;3.0605,.7931,1.7202;3.6745,-.5133,1.6004;3.8775,1.8263,2.3248;4.0083,-.8566,2.5925;2.9374,-1.2344,1.2211;4.5569,-.5249,.9286;4.1899,1.5133,3.3336;4.7927,2.0541,1.7426;3.296,2.7533,2.4249; 0.2327950 0.1481332 0.1131510 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1235 1229 1232 1232 1235 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1242.37621119846 -1242.61628557448 -0.240074376019 -1242.86554067316 -0.249255098680 -1242.86598165813 -0.000440984968 -1242.86609327340 -0.000111615268 -1242.86611334091 -0.000020067516 -1242.86611565517 -0.000002314251 -1242.86611677894 -0.000001123772 -1242.86611749568 -0.000000716740 -1242.86611780873 -0.000000313054 -1242.86611789829 -0.000000089555 -1242.86611791455 -0.000000016266 -1242.86611791905 -0.000000004498 -1242.86611792045 -0.000000001399 -1242.86611792079 -0.000000000337 -1242.86611792082 -0.000000000037 -1242.86611792094 -0.000000000113 -1242.86611792 17 0.7883 1.053314246093e+03 -7.435875693583e+03 2.835430151568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569681924 LenY= 1568103132 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. 0.7883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C N H N H C C C H C H C H H B O C I C H H H C H H H C H H H N C C H H H H H H N C C H H H H H H 13 13 13 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 -0.02125 -0.00236 -0.00186 0.01056 -0.00122 0.01138 -0.00129 -0.02090 -0.02091 0.00960 0.00110 0.00965 0.00108 -0.02378 -0.00318 -0.00319 0.00851 0.03398 0.00016 -0.00000 0.00034 -0.00000 -0.00000 -0.00001 0.00028 -0.00010 -0.00002 0.00000 0.00047 -0.00007 0.00000 0.00007 -0.00044 0.00081 0.00045 0.00012 0.00000 0.00003 -0.00000 -0.00005 -0.00004 -0.00139 0.00145 0.00126 0.00018 0.00001 0.00002 0.00008 -0.00005 -0.00001 -23.89387 -2.65216 -2.08792 3.41088 -5.43962 3.67739 -5.76708 -23.49040 -23.51120 10.79435 4.90486 10.85309 4.81846 -26.73669 -14.20745 -14.27078 12.20113 -20.59575 0.17645 -0.00009 0.38416 -0.00357 -0.01307 -0.03843 0.31606 -0.43878 -0.10542 0.00319 0.52975 -0.31197 0.01255 0.32629 -0.14325 0.91426 0.50125 0.55545 0.02208 0.11947 -0.00370 -0.21953 -0.19025 -0.44937 1.63463 1.41301 0.79703 0.05658 0.07094 0.33652 -0.22349 -0.04366 -8.52593 -0.94636 -0.74502 1.21709 -1.94099 1.31218 -2.05784 -8.38196 -8.38938 3.85169 1.75018 3.87265 1.71935 -9.54031 -5.06957 -5.09217 4.35367 -7.34907 0.06296 -0.00003 0.13708 -0.00127 -0.00466 -0.01371 0.11278 -0.15657 -0.03762 0.00114 0.18903 -0.11132 0.00448 0.11643 -0.05112 0.32623 0.17886 0.19820 0.00788 0.04263 -0.00132 -0.07833 -0.06788 -0.16035 0.58328 0.50420 0.28440 0.02019 0.02531 0.12008 -0.07975 -0.01558 -7.97014 -0.88467 -0.69645 1.13775 -1.81446 1.22664 -1.92369 -7.83555 -7.84249 3.60061 1.63608 3.62020 1.60726 -8.91840 -4.73909 -4.76022 4.06986 -6.87000 0.05886 -0.00003 0.12814 -0.00119 -0.00436 -0.01282 0.10543 -0.14636 -0.03516 0.00106 0.17671 -0.10406 0.00419 0.10884 -0.04778 0.30497 0.16720 0.18528 0.00737 0.03985 -0.00123 -0.07323 -0.06346 -0.14989 0.54525 0.47133 0.26586 0.01887 0.02366 0.11225 -0.07455 -0.01456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.012165 -0.007154 -0.011626 -0.075272 -0.004769 -0.073414 -0.004611 0.047982 0.047308 -0.119306 0.002418 -0.119832 0.003034 0.029986 -0.008837 -0.007099 -0.095515 -0.587265 -0.001024 -0.000441 -0.000402 -0.000354 -0.000321 -0.000394 -0.001445 -0.001735 -0.000571 -0.000437 -0.001528 0.000054 -0.000870 -0.000754 0.001345 0.001553 -0.000311 0.000698 0.001305 0.001154 0.000308 0.000351 0.000168 0.000995 0.000857 0.000620 0.000298 0.000134 0.000858 0.000377 0.001019 0.000661 -0.018609 0.019039 0.027555 0.162272 -0.003278 0.165789 -0.003664 -0.087437 -0.086377 0.231990 -0.004289 0.233516 -0.004298 -0.029366 -0.002852 -0.002826 0.204468 1.175483 0.002123 0.001790 0.000974 0.000882 0.000722 0.000886 0.002778 0.001391 0.000765 0.000667 0.004928 0.005111 0.001802 0.002713 -0.000768 -0.000901 0.000019 -0.000458 -0.000587 -0.000570 -0.000380 0.000062 -0.000193 -0.000289 -0.000101 -0.000679 -0.000190 0.000585 -0.000289 -0.000506 -0.000614 -0.000617 0.006444 -0.011886 -0.015929 -0.087001 0.008047 -0.092375 0.008275 0.039455 0.039070 -0.112684 0.001870 -0.113683 0.001264 -0.000620 0.011690 0.009925 -0.108954 -0.588218 -0.001100 -0.001349 -0.000572 -0.000528 -0.000401 -0.000492 -0.001332 0.000344 -0.000194 -0.000230 -0.003400 -0.005166 -0.000932 -0.001960 -0.000577 -0.000652 0.000292 -0.000240 -0.000718 -0.000585 0.000072 -0.000413 0.000025 -0.000706 -0.000756 0.000059 -0.000108 -0.000720 -0.000570 0.000128 -0.000405 -0.000044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.006186 0.007240 0.009203 0.048804 0.000241 0.068695 0.000923 -0.012463 -0.013414 0.022318 -0.000413 0.022211 -0.000537 -0.003351 0.000294 0.000146 0.041400 0.085776 -0.000378 -0.000447 -0.000110 -0.000058 -0.000144 0.000081 0.000675 0.000031 -0.000144 -0.000299 0.001658 0.002068 0.000075 0.000309 -0.000360 -0.000439 -0.000056 0.000031 0.000643 -0.000263 -0.000307 -0.000794 -0.000894 -0.000661 -0.001385 0.000693 -0.000500 -0.001032 -0.000743 -0.000029 0.000240 0.000505 0.000709 0.000064 0.002296 0.002737 0.001965 0.009311 -0.003465 -0.000746 0.001611 0.001282 0.004346 -0.001846 -0.004237 0.001131 0.011226 -0.012700 0.000512 0.000067 0.000106 -0.000203 0.000014 0.000008 0.000031 -0.000020 0.000002 0.000320 -0.000108 0.000318 -0.000291 0.000947 0.000082 -0.000218 -0.001039 -0.000755 -0.000339 -0.000490 -0.000475 -0.000206 -0.000644 -0.000452 -0.000859 0.001601 0.000871 0.001543 0.000495 0.000476 0.000238 0.000715 0.000566 0.001070 0.000944 0.002074 0.007561 0.021591 -0.001352 0.028428 -0.000132 0.000416 0.002349 0.002210 -0.000752 -0.002180 0.000747 -0.000329 -0.000892 0.000946 0.001658 0.004046 -0.000511 0.000060 -0.000254 0.000025 -0.000293 -0.000373 -0.002249 -0.004404 -0.001534 -0.001201 -0.000483 0.001905 0.001012 -0.000308 0.000143 0.000117 0.001604 -0.000054 -0.000079 0.000006 0.000301 0.000380 0.000979 -0.000238 -0.000696 0.000860 -0.000352 -0.000548 -0.000143 -0.000052 0.000065 0.000561 0.1904 0.9809 -0.0404 -0.0655 0.0537 0.9964 0.9795 -0.1871 0.0745 -0.0198 0.0064 0.0134 -2.664 0.865 1.798 -0.95 0.309 0.642 -0.888 0.289 0.6 1 C 13 0.1276 -0.0955 0.9872 0.9602 -0.2375 -0.1471 0.2485 0.9667 0.0614 -0.0121 -0.009 0.021 -1.621 -1.202 2.822 -0.578 -0.429 1.007 -0.541 -0.401 0.941 2 C 13 -0.1894 -0.1252 0.9739 0.9576 -0.2427 0.155 0.217 0.962 0.1658 -0.0173 -0.0136 0.0309 -2.328 -1.823 4.151 -0.831 -0.651 1.481 -0.776 -0.608 1.385 3 C 13 0.2994 -0.1391 0.9439 0.9345 -0.1569 -0.3195 0.1926 0.9778 0.083 -0.0893 -0.0844 0.1737 -3.445 -3.255 6.7 -1.229 -1.162 2.391 -1.149 -1.086 2.235 4 N 14 0.9561 -0.2408 -0.1667 0.2552 0.9643 0.0706 0.1438 -0.1101 0.9835 -0.0052 -0.0033 0.0085 -2.759 -1.768 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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) GINC-NODO01 NSF 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1242.8661179 S2=0.78829 S2-1=0. 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