Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 24-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 64 65 353 (5D, 7F) def2SVP 114 114 C1[X(C12H23BN3O)] C1[X(C12H23BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 212.95889999999991 0 2 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:-.0805,1.4508,1.1743;-1.194,.6736,1.0427;-1.7145,.3195,-.2289;-1.0081,.8349,-1.3389;.1073,1.6123,-1.1916;-1.3453,.6107,-2.3539;.6623,2.0125,-2.0391;1.8155,2.7089,.2163;2.3792,3.089,-.7793;2.2075,2.9472,1.3311;.6237,1.945,.068;2.8041,-1.5534,.0199;3.0803,-.8884,1.27;2.8216,-1.5452,2.1149;4.1528,-.6511,1.3451;3.2178,-.7714,-1.1195;4.2901,-.5325,-1.047;3.0628,-1.342,-2.0483;2.6637,.1903,-1.2171;1.4319,-1.9923,-.0807;1.286,-2.568,-1.0083;1.1822,-2.6523,.7647;.7001,-1.1553,-.0832;2.5151,.0635,1.3956;-1.6752,.3208,1.9576;.3327,1.7266,2.1438;-4.1102,.1701,-.9147;-2.5685,-1.7572,-1.3201;-5.3032,-.7294,-1.1662;-3.822,.6825,-1.8701;-4.3895,.9662,-.1765;-3.7613,-2.6572,-1.571;-2.2033,-1.3413,-2.2958;-1.7325,-2.357,-.8753;-6.1384,-.1296,-1.6124;-5.6697,-1.1439,-.1904;-3.4822,-3.4531,-2.3095;-4.0484,-3.17,-.6154;-4.9455,-1.8712,-2.0955;-2.9269,-.6166,-.3889; /usr/local/CompChem/Gaussian/g16/g16 Output=50_TMA_a.log chk=50_TMA_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 12 12 12 12 12 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 16 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 0 0 0 0 0 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 12 12 12 13 13 13 16 16 16 20 20 20 27 27 27 27 28 28 28 28 29 29 29 32 32 32 2 11 24 26 3 23 25 4 23 40 5 6 23 7 11 19 9 10 11 13 16 20 14 15 24 17 18 19 21 22 23 29 30 31 40 32 33 34 40 35 36 39 37 38 39 1.3643 1.4014 2.9515 1.0894 1.4189 2.8636 1.0923 1.4131 2.8331 1.54 1.3676 1.0927 2.9078 1.0892 1.4013 2.9254 1.2056 1.2055 1.4235 1.4426 1.4425 1.4442 1.101 1.101 1.1142 1.101 1.101 1.1142 1.1014 1.1013 1.1118 1.5151 1.1218 1.121 1.5152 1.5151 1.1218 1.1209 1.5154 1.1209 1.1218 1.515 1.121 1.1218 1.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 11 11 24 1 1 1 3 23 2 2 4 23 3 3 5 5 6 4 4 4 7 7 11 9 9 10 1 1 5 13 13 16 12 12 12 14 14 15 12 12 12 17 17 18 5 12 12 12 21 21 22 2 2 3 4 1 29 29 29 30 30 31 32 32 32 33 33 34 27 27 27 35 35 36 28 28 28 37 37 38 29 3 3 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 20 20 20 20 20 20 23 23 23 23 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 39 40 40 40 11 24 26 24 26 26 3 23 25 25 25 4 40 40 40 5 6 6 23 23 7 11 19 11 19 19 10 11 11 5 8 8 16 20 20 14 15 24 15 24 24 17 18 19 18 19 19 16 21 22 23 22 23 23 4 20 20 20 13 30 31 40 31 40 40 33 34 40 34 40 40 35 36 39 36 39 39 37 38 39 38 39 39 32 27 28 28 122.3324 117.2076 122.6567 77.4685 115.0089 73.6597 121.8769 82.0652 117.5655 120.556 114.4821 115.4366 122.2542 122.2493 111.0932 122.035 120.0311 117.9328 82.1518 116.2314 122.7213 122.1604 115.813 115.1172 74.1295 78.5364 123.3231 118.3406 118.3358 116.1501 121.8555 121.9717 112.3146 112.4837 112.4714 110.1871 110.1836 113.2274 107.7653 107.6907 107.5932 110.1774 110.1819 113.2293 107.7661 107.6268 107.6662 148.5801 110.0806 110.1262 113.3766 107.6502 107.7289 107.6776 49.0122 156.2537 162.3613 154.5348 147.0627 109.3968 109.5595 111.3625 107.4839 109.3908 109.5638 109.4233 109.5746 111.2657 107.5 109.4111 109.5868 109.5772 109.4042 111.3094 107.4863 109.5749 109.4074 109.5589 109.3871 111.3744 107.4801 109.5649 109.3914 111.2962 109.59 109.586 111.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 11 11 24 24 24 26 26 26 2 2 24 24 26 26 2 11 26 1 1 25 25 1 1 25 25 2 2 40 40 40 2 2 4 4 23 23 3 3 3 6 6 6 23 23 23 5 5 6 6 4 4 7 7 19 19 4 7 11 9 9 10 10 16 16 16 20 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 14 15 12 17 18 12 12 12 21 21 21 22 22 22 30 30 30 31 31 31 40 40 40 29 29 30 30 31 31 33 33 33 34 34 34 40 40 40 32 32 33 33 34 34 27 35 36 28 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 32 32 32 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 24 24 24 3 3 3 3 23 23 23 23 4 4 4 4 23 40 40 40 40 40 40 5 5 5 5 5 5 5 5 5 23 23 23 23 11 11 11 11 11 11 19 19 19 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 39 39 39 39 39 39 3 23 25 3 23 25 3 23 25 5 8 5 8 5 8 13 13 13 4 40 4 40 4 20 4 20 5 6 5 6 20 27 28 27 28 27 28 7 11 19 7 11 19 7 11 19 2 20 2 20 1 8 1 8 1 8 16 16 16 1 5 1 5 14 15 24 14 15 24 17 18 19 17 18 19 21 22 23 21 22 23 1 1 1 5 5 5 2 3 4 2 3 4 2 3 4 35 36 39 35 36 39 35 36 39 3 28 3 28 3 28 37 38 39 37 38 39 37 38 39 3 27 3 27 3 27 32 32 32 29 29 29 -0.2545 65.7515 179.2819 -92.356 -26.3499 87.1805 -179.7053 -113.6993 -0.1689 0.9406 -177.3583 115.3733 -62.9256 -179.5697 2.1314 14.8902 -105.2272 133.6769 -0.4888 176.7548 179.9884 -2.768 -93.1169 92.5577 150.144 -24.1814 0.526 -179.8535 -176.7177 2.9028 3.6423 111.262 -126.4076 -71.6814 50.649 -161.4081 -39.0777 179.7795 0.1779 92.6621 0.1514 -179.4502 -86.966 115.7414 -63.8602 28.624 93.4074 -91.9062 -149.255 25.4315 -0.9022 177.3946 179.468 -2.2352 -114.3128 63.984 -17.6203 -136.7473 102.7267 179.1181 0.9181 -1.1423 -179.3423 -175.749 -56.9646 63.5793 56.1521 174.9365 -64.5195 56.8708 175.6491 -63.7132 -175.0239 -56.2456 64.3922 -175.1761 -56.6349 64.078 56.8075 175.3488 -63.9384 45.896 -76.1806 167.8993 -46.3561 -168.3765 75.6978 -96.8012 174.9257 93.1956 141.1336 52.8605 -28.8697 25.2854 -62.9878 -144.7179 -55.5104 -173.1163 65.8497 62.0781 -55.5279 -176.5618 -176.5529 65.8411 -55.1928 176.5953 55.2571 55.5492 -65.7889 -62.0382 176.6237 55.5927 173.1705 -65.785 -62.0395 55.5383 176.5828 176.6158 -65.8064 55.2381 -176.5771 -55.2366 -55.5468 65.7936 62.0853 -176.5742 55.0823 176.4437 -65.9498 -55.1527 -176.5268 65.8893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 370 A 353 A 586 370 1227.9409753347 40 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 39 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00084 0.00176 0.00272 0.00356 0.00399 0.00658 0.00726 0.00931 0.00992 0.01052 0.01189 0.01235 0.01430 0.01685 0.01818 0.01912 0.02104 0.02179 0.02506 0.02619 0.02796 0.03092 0.03247 0.03498 0.03518 0.03622 0.03795 0.04168 0.04349 0.04533 0.04992 0.05105 0.05313 0.05779 0.05868 0.06356 0.06394 0.06513 0.06976 0.07205 0.07446 0.07494 0.08702 0.08722 0.08929 0.09095 0.09457 0.09524 0.09554 0.09667 0.10819 0.10971 0.11467 0.11548 0.11675 0.11736 0.12018 0.12165 0.12923 0.13191 0.13341 0.15142 0.15984 0.16003 0.16106 0.16647 0.16799 0.17742 0.18850 0.21137 0.22167 0.22286 0.24265 0.24272 0.25003 0.27947 0.28717 0.29490 0.29709 0.30298 0.31130 0.31300 0.31385 0.31447 0.31465 0.31553 0.31905 0.32184 0.33166 0.33470 0.33532 0.33550 0.33568 0.33571 0.33574 0.33589 0.34210 0.34591 0.34895 0.34907 0.35111 0.36032 0.36598 0.37106 0.37665 0.37890 0.39300 0.39702 0.41903 0.42237 0.45437 0.47223 0.51142 -2.55902607e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 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-0.00075 0.00028 -0.00031 -0.00078 0.00030 -0.00029 -0.00076 0.00007 0.00003 0.00005 0.00004 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00006 0.00000 -0.00008 -0.00002 -0.00011 -0.00005 -0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00000 0.00007 0.00000 0.00009 0.00003 0.00010 0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00000 2.57002 2.64978 5.52401 2.05849 2.69398 5.48977 2.06145 2.67403 5.35554 2.64351 2.58752 2.05978 5.48141 2.05793 2.64872 5.44428 2.27889 2.27901 2.68761 2.72642 2.72651 2.72900 2.08065 2.08058 2.10510 2.08057 2.08078 2.10482 2.08131 2.08088 2.10136 2.87426 2.09861 2.07568 2.75313 2.87895 2.10060 2.07938 2.73813 2.07681 2.09562 2.65068 2.07682 2.09528 2.64948 2.14290 2.01800 2.13276 1.35698 2.00733 1.29765 2.12465 1.45565 2.05558 2.10247 1.97798 2.01464 2.10851 2.15923 1.92181 2.12361 2.11371 2.04587 1.44659 2.01471 2.13250 2.14113 2.02094 2.00953 1.28967 1.38578 2.15333 2.06520 2.06465 2.01932 2.12851 2.13489 1.96017 1.96284 1.96360 1.92287 1.92285 1.97599 1.88085 1.88014 1.87797 1.92273 1.92271 1.97621 1.88054 1.87846 1.88003 2.61240 1.92052 1.92135 1.97935 1.87884 1.88093 1.87957 0.85290 2.72673 2.87260 2.70355 2.60771 1.90735 1.90619 1.92150 1.87478 1.93035 1.92293 1.90382 1.89959 1.91729 1.88287 1.95088 1.90846 1.92515 1.90465 1.94282 1.89246 1.87283 1.92522 1.92260 1.90146 1.94969 1.89142 1.87265 1.92514 1.94228 2.05648 2.06311 1.95820 -0.00704 1.13010 3.10116 -1.60677 -0.46963 1.50143 -3.12599 -1.98885 -0.01779 0.01180 -3.09786 1.97945 -1.13022 3.13225 0.02259 0.29729 -1.80904 2.36800 -0.00638 3.09354 -3.11370 -0.01378 -1.61555 1.52506 2.61771 -0.52487 0.01484 -3.12499 -3.08372 0.05963 0.07571 0.92365 -2.91322 -2.26318 0.18313 2.46351 -1.37336 3.13846 -0.01041 1.62766 -0.00483 3.12948 -1.51563 2.00216 -1.14671 0.49137 1.61294 -1.52771 -2.63150 0.51103 -0.00313 3.10640 3.13165 -0.04200 -1.99182 1.11772 -0.31455 -2.38166 1.80266 3.12364 0.01610 -0.02145 -3.12900 -3.06602 -0.99314 1.11062 0.98099 3.05387 -1.12556 0.99262 3.06493 -1.11182 -3.05479 -0.98248 1.12396 -3.06022 -0.99220 1.11481 0.98859 3.05662 -1.11956 0.78468 -1.34592 2.91372 -0.78801 -2.91739 1.34244 -1.57484 3.08732 1.56500 2.57800 0.95698 -0.56534 0.55559 -1.06543 -2.58775 -0.92096 -2.99824 1.15599 1.12533 -0.95195 -3.08091 -3.04438 1.16153 -0.96743 -2.86913 0.92815 1.30438 -1.18152 -0.76570 3.03158 0.90200 2.97455 -1.17745 -1.14824 0.92430 3.05549 3.04592 -1.16472 0.96647 2.87673 -0.92328 -1.29055 1.19263 0.79313 -3.00688 1.02769 3.13564 -1.08931 -1.02906 -3.13786 1.08847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001228 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.261920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 12 12 12 13 13 13 16 16 16 20 20 20 27 27 27 27 28 28 28 28 29 29 29 32 32 32 2 11 24 26 3 23 25 4 23 40 5 6 23 7 11 19 9 10 11 13 16 20 14 15 24 17 18 19 21 22 23 29 30 31 40 32 33 34 40 35 36 39 37 38 39 1.36 1.4022 2.9234 1.0893 1.4256 2.9052 1.0909 1.415 2.8343 1.3989 1.3693 1.09 2.9007 1.089 1.4017 2.8809 1.2059 1.206 1.4222 1.4428 1.4428 1.4441 1.101 1.101 1.114 1.101 1.1011 1.1138 1.1014 1.1012 1.112 1.521 1.1105 1.0984 1.4569 1.5235 1.1116 1.1004 1.449 1.099 1.1089 1.4027 1.099 1.1088 1.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 24 1 1 1 3 23 2 2 4 23 3 3 5 5 6 4 4 4 7 7 11 9 9 10 1 1 5 13 13 16 12 12 12 14 14 15 12 12 12 17 17 18 5 12 12 12 21 21 22 2 2 3 4 1 29 29 29 30 30 31 32 32 32 33 33 34 27 27 27 35 35 36 28 28 28 37 37 38 29 3 3 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 20 20 20 20 20 20 23 23 23 23 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 39 40 40 40 11 24 26 24 26 26 3 23 25 25 25 4 40 40 40 5 6 6 23 23 7 11 19 11 19 19 10 11 11 5 8 8 16 20 20 14 15 24 15 24 24 17 18 19 18 19 19 16 21 22 23 22 23 23 4 20 20 20 13 30 31 40 31 40 40 33 34 40 34 40 40 35 36 39 36 39 39 37 38 39 38 39 39 32 27 28 28 122.7793 115.6334 122.1985 77.7526 115.0109 74.3465 121.7314 83.388 117.7783 120.4622 113.3345 115.4322 120.8099 123.7115 110.1242 121.674 121.1038 117.2222 82.8693 115.4365 122.1861 122.6758 115.811 115.1369 73.8974 79.3821 123.377 118.3272 118.2954 115.7002 121.954 122.3195 112.3064 112.462 112.503 110.1731 110.1716 113.2154 107.7649 107.7251 107.599 110.1652 110.1638 113.2246 107.7472 107.6289 107.7188 149.6771 110.0369 110.0854 113.4069 107.6503 107.7697 107.6922 48.8668 156.2308 164.5763 154.9024 149.3965 109.2823 109.2193 110.094 107.4174 110.5997 110.1745 109.0803 108.8393 109.8532 107.8803 111.7757 109.3476 110.3039 109.1277 111.3156 108.4279 107.3056 110.3075 110.1588 108.9472 111.708 108.37 107.2945 110.3009 111.284 117.8291 118.2083 112.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 11 11 24 24 24 26 26 26 2 2 24 24 26 26 2 11 26 1 1 25 25 1 1 25 25 2 2 40 40 40 2 2 4 4 23 23 3 3 3 6 6 6 23 23 23 5 5 6 6 4 4 7 7 19 19 4 7 11 9 9 10 10 16 16 16 20 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 14 15 12 17 18 12 12 12 21 21 21 22 22 22 30 30 30 31 31 31 40 40 40 29 29 30 30 31 31 33 33 33 34 34 34 40 40 40 32 32 33 33 34 34 27 35 36 28 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 32 32 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 24 24 24 3 3 3 3 23 23 23 23 4 4 4 4 23 40 40 40 40 40 40 5 5 5 5 5 5 5 5 5 23 23 23 23 11 11 11 11 11 11 19 19 19 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 39 39 39 39 39 3 23 25 3 23 25 3 23 25 5 8 5 8 5 8 13 13 13 4 40 4 40 4 20 4 20 5 6 5 6 20 27 28 27 28 27 28 7 11 19 7 11 19 7 11 19 2 20 2 20 1 8 1 8 1 8 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-32.3472 31.8162 -61.0282 -148.2238 -52.7713 -171.7883 66.2304 64.4739 -54.5431 -176.5244 -174.4322 66.5508 -55.4305 -164.3859 53.1791 74.7403 -67.6947 -43.8655 173.6995 51.6828 170.4322 -67.4613 -65.7872 52.9621 175.0687 174.5189 -66.7318 55.3748 164.8205 -52.9002 -73.9481 68.3312 45.4371 -172.2835 58.8833 179.6615 -62.4117 -58.9606 -179.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0319831255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.95889999999991 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:-.0805,1.4509,1.1743;-1.194,.6736,1.0427;-1.7145,.3194,-.2289;-1.0081,.8349,-1.3389;.1073,1.6123,-1.1916;-1.3453,.6107,-2.3539;.6623,2.0125,-2.0391;1.8155,2.7089,.2163;2.3793,3.089,-.7793;2.2075,2.9472,1.3311;.6237,1.945,.068;2.804,-1.5534,.0199;3.0803,-.8885,1.27;2.8216,-1.5452,2.1149;4.1528,-.6511,1.3451;3.2178,-.7714,-1.1195;4.2901,-.5325,-1.047;3.0628,-1.342,-2.0483;2.6637,.1903,-1.2171;1.4319,-1.9923,-.0807;1.2861,-2.568,-1.0083;1.1822,-2.6523,.7647;.7001,-1.1553,-.0831;2.5151,.0635,1.3956;-1.6752,.3208,1.9576;.3326,1.7265,2.1438;-4.1102,.1701,-.9147;-2.5685,-1.7573,-1.3201;-5.3032,-.7294,-1.1662;-3.822,.6825,-1.8701;-4.3895,.9662,-.1765;-3.7613,-2.6572,-1.571;-2.2033,-1.3413,-2.2958;-1.7325,-2.357,-.8753;-6.1384,-.1296,-1.6124;-5.6697,-1.1439,-.1904;-3.4822,-3.453,-2.3095;-4.0484,-3.17,-.6154;-4.9455,-1.8712,-2.0955;-2.9269,-.6166,-.3889; 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5.543529 4.245810 4.652603 4.090499 4.563478 2.095065 1.101009 1.778789 0.000000 4.591199 5.121248 5.129429 4.526184 3.919507 4.925046 3.889244 3.982916 3.965047 4.566653 3.939371 1.442548 2.396305 3.349215 2.638753 0.000000 5.288721 5.991414 6.119714 5.479589 4.702882 5.896887 4.541187 4.269259 4.103466 4.701182 4.563361 2.094945 2.637924 3.630376 2.398953 1.100997 0.000000 5.297708 5.633572 5.375271 4.670559 4.265805 4.830963 4.124948 4.805646 4.659547 5.527125 4.607879 2.095006 3.349152 4.175116 3.630487 1.101003 1.778810 0.000000 3.852081 4.496888 4.490233 3.729924 2.925382 4.188256 2.828696 3.019491 2.945289 3.781748 2.981967 2.142507 2.742770 3.760210 3.080607 1.114225 1.787919 1.788374 0.000000 3.964534 3.906947 3.907150 3.940709 3.997707 4.433456 4.523858 4.726184 5.215809 5.195493 4.022087 1.444170 2.400022 2.636669 3.351881 2.399818 3.351729 2.637051 2.751824 0.000000 4.773061 4.567823 4.236525 4.117251 4.347195 4.340369 4.736253 5.442953 5.766166 6.061253 4.686560 2.095449 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3.350854 3.627857 4.174609 2.639191 3.627934 2.395153 3.088387 1.101379 0.000000 4.381516 4.151903 4.285492 4.626198 4.820672 5.166082 5.463150 5.485915 6.105098 5.802992 4.732961 2.095301 2.640605 2.395907 3.628710 3.351369 4.174939 3.627938 3.769597 1.101154 1.777927 0.000000 3.062649 2.905191 2.834288 2.900661 3.050025 3.509683 3.725314 4.101647 4.670017 4.677830 3.162375 2.144277 2.749608 3.077696 3.769338 2.752412 3.771188 3.082925 2.639913 1.111990 1.788045 1.786983 0.000000 2.923384 3.719633 4.475994 4.473371 3.815366 5.354410 4.332451 3.005401 3.752942 2.956998 2.961961 2.142331 1.113975 1.788864 1.787400 2.741878 3.077950 3.760050 2.620075 2.752340 3.768736 3.091683 2.637347 0.000000 2.102953 1.090869 2.190691 3.407118 3.838768 4.345722 4.925930 4.571739 5.619687 4.724120 3.391054 5.216420 4.907489 4.834040 5.879096 5.862421 6.697125 6.426355 5.346021 4.403694 5.138177 4.334965 3.484358 4.164222 0.000000 1.089305 2.148242 3.433959 3.839422 3.341701 4.927316 4.205414 2.624765 3.821749 2.381957 2.108160 4.645434 3.892145 4.130231 4.541740 5.021763 5.540628 5.883116 4.361688 4.531605 5.475309 4.747027 3.730662 2.830954 2.449275 0.000000 4.332027 3.024717 2.445853 3.631233 4.778490 3.943982 5.720496 6.518108 7.289480 7.029663 5.124235 6.960793 7.146174 7.146102 8.192547 7.406989 8.420919 7.595891 6.858887 5.776386 6.026245 5.789781 4.838554 6.550172 2.867700 5.056685 0.000000 4.865029 3.754110 2.443874 2.879629 4.240999 2.588060 4.912388 6.512291 6.975713 7.326416 5.126001 6.149237 6.807064 6.996683 7.830435 6.354313 7.439738 6.211870 5.912833 4.880446 4.703598 5.153551 4.090792 6.441017 4.130618 5.848210 2.411848 0.000000 5.679269 4.326490 3.728850 4.881415 6.115530 5.024539 7.028650 7.917768 8.686628 8.411802 6.513344 7.762927 8.044118 7.904806 9.129853 8.339671 9.391319 8.422632 7.934540 6.445076 6.561677 6.283314 5.670296 7.594528 3.986531 6.350414 1.520976 2.815683 0.000000 4.702803 3.539521 2.861361 3.767095 4.884314 3.946797 5.730091 6.691172 7.377094 7.264367 5.333883 7.668256 7.861851 7.968204 8.867806 7.949010 8.944909 8.118727 7.284571 6.553097 6.767329 6.693415 5.550688 7.181096 3.553210 5.462651 1.110539 2.749168 2.159219 0.000000 3.910322 2.647721 2.635929 3.964417 4.895583 4.523764 5.919751 6.256289 7.160737 6.590837 4.933429 6.913750 6.877358 6.794804 7.901666 7.467477 8.420385 7.806073 6.915216 5.829090 6.265957 5.745050 4.887047 6.210826 2.170029 4.441533 1.098400 3.360310 2.149360 1.780460 0.000000 6.080088 4.844004 3.726470 4.373036 5.722513 4.090344 6.415277 7.914297 8.436784 8.652872 6.515366 7.076237 7.758554 7.777393 8.821664 7.461019 8.560866 7.253582 7.167748 5.690963 5.426023 5.728087 5.074551 7.506101 4.937202 6.973332 2.806233 1.523464 2.315387 3.271980 3.779396 0.000000 5.250743 4.245239 2.871378 2.982669 4.314917 2.435967 4.846891 6.691575 7.043035 7.585121 5.343407 6.870342 7.529375 7.825775 8.505911 6.882775 7.938570 6.710063 6.315892 5.703885 5.503780 6.101183 4.853101 7.077340 4.731462 6.275912 2.770072 1.111596 3.297269 2.645749 3.780660 2.159574 0.000000 4.874561 3.941777 2.631675 2.699003 3.953426 2.279288 4.500933 6.249261 6.603673 7.129653 4.939501 5.405997 6.240230 6.503389 7.226375 5.530982 6.622966 5.268926 5.182918 4.158564 3.813302 4.554738 3.495058 5.999963 4.465500 5.885012 3.355753 1.100354 3.778935 3.763310 4.174380 2.148105 1.788158 0.000000 6.357833 5.035065 4.579383 5.744725 6.935735 5.906517 7.857260 8.639227 9.445200 9.067888 7.259800 8.760733 8.949737 8.774534 10.026742 9.349803 10.385472 9.474608 8.903879 7.471465 7.636458 7.273544 6.673626 8.443353 4.580943 6.942667 2.163620 3.802512 1.099009 2.449996 2.518345 3.249651 4.096036 4.818906 0.000000 5.703031 4.353962 3.953275 5.201862 6.372634 5.450630 7.332175 8.021090 8.853353 8.429929 6.645183 7.381511 7.626988 7.355100 8.723701 8.126764 9.164062 8.235927 7.849149 6.039002 6.194447 5.704544 5.393209 7.281184 3.855336 6.280371 2.156039 3.237215 1.108949 3.072116 2.440680 2.608402 3.985203 3.991557 1.791118 0.000000 6.975451 5.800006 4.577031 4.980750 6.324936 4.477336 6.882662 8.634812 9.042754 9.456325 7.264091 7.679557 8.498691 8.573492 9.533498 7.950230 9.047550 7.602884 7.686885 6.313217 5.879163 6.423817 5.776968 8.304631 5.982516 7.917786 3.793332 2.163970 3.249710 4.068898 4.817345 1.099007 2.440672 2.522707 4.039327 3.595563 0.000000 6.116699 4.886926 3.950058 4.707544 5.980342 4.566290 6.721506 8.016728 8.597749 8.679067 6.646424 6.624629 7.312322 7.211879 8.386941 7.183529 8.274782 6.983690 7.039979 5.191263 4.920743 5.059956 4.735551 7.184495 4.865646 6.932489 3.228785 2.155745 2.607674 3.964234 3.999637 1.108766 3.069918 2.425043 3.595503 2.406637 1.790316 0.000000 6.460426 5.141928 4.205750 5.069744 6.411754 4.910456 7.187841 8.493378 9.114699 9.139766 7.071299 8.091907 8.599113 8.545633 9.681118 8.540692 9.629092 8.444073 8.167892 6.719933 6.606422 6.663473 6.011749 8.235577 5.029810 7.267081 2.414940 2.422144 1.402686 2.729573 3.348536 1.402051 2.745435 3.351386 2.022988 2.068091 2.022303 2.067319 0.000000 3.704343 2.456016 1.398873 2.481211 3.726916 2.764816 4.632428 5.687642 6.356988 6.340389 4.266743 5.710253 6.079535 6.191674 7.124719 6.076397 7.121793 6.187504 5.568804 4.504258 4.663033 4.667946 3.566269 5.573325 2.707785 4.601472 1.456889 1.448968 2.441000 2.119981 2.105421 2.433064 2.128422 2.089669 3.393421 2.741622 3.384312 2.733355 2.821094 0.000000 C12H23BN3O(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 0 212.95889999999991 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:1.2156,-1.7669,-.9554;-.0309,-1.2306,-1.0461;-.7193,-.7354,.0999;-.0205,-.8499,1.3251;1.2382,-1.3853,1.3876;-.4668,-.5146,2.2613;1.7845,-1.4748,2.3253;3.2369,-2.3814,.3238;3.7829,-2.4189,1.3984;3.754,-2.763,-.6967;1.9135,-1.865,.2569;3.3216,1.9718,-.3241;3.802,1.1484,-1.4071;3.4903,1.573,-2.374;4.9023,1.1104,-1.396;3.7881,1.5124,.9616;4.8883,1.474,.9746;3.4671,2.208,1.7525;3.412,.4985,1.2287;1.8891,2.1508,-.3607;1.5759,2.8501,.4305;1.5865,2.583,-1.3272;1.3219,1.2045,-.2212;3.4283,.1,-1.3609;-.483,-1.1595,-2.0363;1.7542,-2.1346,-1.8279;-3.0175,-.8756,-.7251;-2.4987,.6008,1.1101;-4.1615,.0557,-1.0959;-3.4065,-1.6997,-.0905;-2.6095,-1.3287,-1.6388;-3.667,1.4726,.6673;-2.8392,-.0782,1.9217;-1.7083,1.2473,1.5199;-4.9907,-.5154,-1.5362;-3.8039,.7897,-1.8463;-4.1286,1.9583,1.5385;-3.2894,2.262,-.0135;-4.6648,.7194,.0327;-1.977,-.1356,-.0234; 0.7481885 0.2353252 0.2092239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 368 368 368 368 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 368 368 368 368 MxSgAt= 40 MxSgA2= 40. 1 0.7920 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 C C C C C H H B H H N N C H H C H H H C H H H H H H C C C H H C H H H H H H O N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 17 14 0.06028 -0.05352 0.10653 -0.05351 0.06133 0.00210 -0.00524 0.03263 -0.00352 -0.00352 -0.02640 0.00005 0.00047 0.00012 0.00003 0.00037 0.00003 0.00011 0.00008 -0.00045 -0.00001 -0.00001 0.00006 0.00008 0.00210 -0.00520 0.02659 0.01604 0.00269 -0.00025 -0.00002 0.00296 -0.00000 -0.00013 0.00015 -0.00004 0.00017 -0.00002 -0.00023 -0.01623 67.77038 -60.16702 119.76418 -60.15596 68.94179 9.39625 -23.43019 46.80588 -15.72841 -15.75417 -8.52905 0.01621 0.52604 0.53058 0.11679 0.41272 0.14829 0.50311 0.37344 -0.50318 -0.02717 -0.03218 0.25531 0.36789 9.39247 -23.22867 29.88931 18.03234 3.02506 -1.12279 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-0.009057253 0.026072813 0.012305698 0.040136493 0.030531263 0.027343345 -0.011822932 0.040136493 0.009965663 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7918 0.7918 0.7918 0.7918 0.7920 0.7913 0.7922 0.7920 0.7921 0.7921 0.7921 0.7922 0.7921 0.7921 0.7921 0.7921 0.7921 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 open 1 1 1 -734.647602425455 -734.647602825542 -0.000000400087 -734.647602848706 -0.000000023164 -734.647602849594 -0.000000000888 -734.647602849903 -0.000000000309 -734.647602849944 -0.000000000041 -734.647602849944 0.000000000000 -734.647602850 7 0.7922 7.265343629493e+02 -4.184262177513e+03 1.482268626184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572580690 LenY= 1572443349 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. 0.7922 (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 C C C C C H H B H H N N C H H C H H H C H H H H H H C C C H H C H H H H H H O N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 17 14 0.05362 -0.04770 0.08086 -0.05363 0.06914 0.00220 -0.00574 0.03576 -0.00381 -0.00385 -0.03702 0.00010 0.00056 0.00013 0.00003 0.00042 0.00006 0.00012 0.00010 -0.00026 -0.00001 -0.00001 0.00004 0.00009 0.00194 -0.00450 0.02594 -0.00403 -0.00139 0.00154 0.00059 0.00384 0.00173 0.00015 -0.00008 -0.00000 0.00020 0.00004 -0.00033 0.03366 60.28382 -53.62652 90.90053 -60.28811 77.72789 9.83392 -25.67564 51.29173 -17.02398 -17.18790 -11.96189 0.03240 0.62895 0.56198 0.13746 0.47096 0.25270 0.53288 0.43418 -0.29731 -0.02749 -0.04615 0.16771 0.40154 8.67593 -20.13249 29.16376 -4.53498 -1.56401 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3.00400 3.02086 3.03292 3.04661 3.05449 3.06991 3.10024 3.17073 3.22212 3.23079 3.23670 3.23710 3.24340 3.26801 3.26851 3.30243 3.32463 3.41524 3.47625 3.61885 3.69743 2-A. -7.54049460e-01 3.83789056e-02 -8.64555908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9166 0.0975 -0.2197 1.9316 -120.2969 -112.2139 -97.5656 1.7124 1.8866 4.4773 -10.2715 -2.1884 12.4599 1.7124 1.8866 4.4773 -7.9724 26.0920 -2.9249 -44.6554 -1.3672 -13.0517 -17.5127 6.1436 -0.1835 -2.6276 -5795.3655 -1537.2805 -692.5970 160.8708 51.0977 6.1615 26.8772 -7.9441 10.7272 -1237.5764 -954.9056 -350.8868 50.4899 -3.7662 11.3079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -734.6476028 0.792162 0. 0.751188 7.625E-9 6.377E-6 -5.4467103,-2.8081494,8.2548597,-2.4340018,-5.2326625,1.380579 C01 [X(C12H23B1N3O1)] -0.7314473 -0.1922204 -0.0746609 0.000001180 0.000010308 -0.000001132 -0.000000963 -0.000011342 -0.000008186 0.000011259 0.000013709 -0.000003442 0.000004397 0.000006029 -0.000001974 -0.000011114 0.000008082 0.000019502 0.000001905 -0.000000938 -0.000000107 0.000004962 -0.000006423 0.000002017 -0.000001693 0.000008482 0.000001244 -0.000000108 -0.000001818 0.000001503 -0.000000451 -0.000003191 0.000002451 -0.000007641 -0.000000836 -0.000002170 -0.000001940 0.000007798 -0.000004620 -0.000000823 -0.000004618 -0.000005596 -0.000000373 -0.000000726 0.000000743 -0.000000175 0.000000344 -0.000000028 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AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:-.1922,1.6054,.7843;-1.2921,.831,.584;-1.6274,.3241,-.7055;-.7456,.6893,-1.7502;.3608,1.4625,-1.5199;-.9228,.3653,-2.7757;1.0464,1.7461,-2.317;1.863,2.7209,-.0105;2.5855,2.9668,-.9442;2.0821,3.0957,1.1147;.6898,1.9532,-.2489;2.7321,-1.5747,.4017;2.8114,-.7817,1.6044;2.4154,-1.3497,2.4605;3.8604,-.5299,1.8246;3.3306,-.9121,-.7316;4.3798,-.6597,-.5131;3.3212,-1.5775,-1.6089;2.809,.0303,-1.0152;1.3894,-2.0312,.1294;1.3882,-2.6987,-.7467;1.0038,-2.6048,.9866;.6742,-1.2042,-.0731;2.2423,.1736,1.5388;-1.9013,.5787,1.453;.079,1.9851,1.7686;-4.0189,-.0647,-.3706;-2.8585,-1.2289,-2.1356;-4.9916,-1.2316,-.2977;-4.4423,.7253,-1.0263;-3.8988,.3691,.6313;-3.8809,-2.3494,-1.9942;-3.1709,-.5541,-2.9619;-1.8862,-1.6671,-2.4066;-5.9911,-.8775,-.0091;-4.6395,-1.9508,.4694;-4.0538,-2.8295,-2.9676;-3.4845,-3.1122,-1.2939;-5.1176,-1.8689,-1.5409;-2.7311,-.5175,-.8797; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 114 C1[X(C12H23BN3O)] 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 0 212.95889999999991 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:-.1922,1.6054,.7843;-1.2921,.831,.584;-1.6274,.3241,-.7055;-.7456,.6893,-1.7502;.3608,1.4625,-1.5199;-.9228,.3653,-2.7757;1.0464,1.7461,-2.317;1.8631,2.7209,-.0105;2.5855,2.9668,-.9442;2.0821,3.0957,1.1147;.6898,1.9532,-.2489;2.7321,-1.5747,.4017;2.8114,-.7817,1.6044;2.4154,-1.3497,2.4605;3.8604,-.5299,1.8246;3.3306,-.9121,-.7316;4.3798,-.6597,-.5131;3.3212,-1.5775,-1.6089;2.809,.0303,-1.0152;1.3894,-2.0312,.1294;1.3882,-2.6987,-.7467;1.0038,-2.6048,.9866;.6742,-1.2042,-.0731;2.2423,.1736,1.5388;-1.9013,.5787,1.453;.079,1.9851,1.7686;-4.0189,-.0647,-.3706;-2.8585,-1.2289,-2.1356;-4.9916,-1.2316,-.2977;-4.4423,.7253,-1.0263;-3.8988,.3691,.6313;-3.8809,-2.3494,-1.9942;-3.1709,-.5541,-2.9619;-1.8862,-1.6671,-2.4066;-5.9911,-.8775,-.0091;-4.6395,-1.9508,.4694;-4.0538,-2.8295,-2.9676;-3.4845,-3.1122,-1.2939;-5.1176,-1.8689,-1.5409;-2.7311,-.5175,-.8797; 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 12 12 12 12 12 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 16 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 0 0 0 0 0 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 0 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "50_TMA_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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 12 12 12 13 13 13 16 16 16 20 20 20 27 27 27 27 28 28 28 28 29 29 29 32 32 32 2 11 24 26 3 23 25 4 23 40 5 6 23 7 11 19 9 10 11 13 16 20 14 15 24 17 18 19 21 22 23 29 30 31 40 32 33 34 40 35 36 39 37 38 39 1.36 1.4022 2.9234 1.0893 1.4256 2.9052 1.0909 1.415 2.8343 1.3989 1.3693 1.09 2.9007 1.089 1.4017 2.8809 1.2059 1.206 1.4222 1.4428 1.4428 1.4441 1.101 1.101 1.114 1.101 1.1011 1.1138 1.1014 1.1012 1.112 1.521 1.1105 1.0984 1.4569 1.5235 1.1116 1.1004 1.449 1.099 1.1089 1.4027 1.099 1.1088 1.4021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 11 11 24 1 1 1 3 23 2 2 4 23 3 3 5 5 6 4 4 4 7 7 11 9 9 10 1 1 5 13 13 16 12 12 12 14 14 15 12 12 12 17 17 18 5 12 12 12 21 21 22 2 2 3 4 1 29 29 29 30 30 31 32 32 32 33 33 34 27 27 27 35 35 36 28 28 28 37 37 38 29 3 3 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 20 20 20 20 20 20 23 23 23 23 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 39 40 40 40 11 24 26 24 26 26 3 23 25 25 25 4 40 40 40 5 6 6 23 23 7 11 19 11 19 19 10 11 11 5 8 8 16 20 20 14 15 24 15 24 24 17 18 19 18 19 19 16 21 22 23 22 23 23 4 20 20 20 13 30 31 40 31 40 40 33 34 40 34 40 40 35 36 39 36 39 39 37 38 39 38 39 39 32 27 28 28 122.7793 115.6334 122.1985 77.7526 115.0109 74.3465 121.7314 83.388 117.7783 120.4622 113.3345 115.4322 120.8099 123.7115 110.1242 121.674 121.1038 117.2222 82.8693 115.4365 122.1861 122.6758 115.811 115.1369 73.8974 79.3821 123.377 118.3272 118.2954 115.7002 121.954 122.3195 112.3064 112.462 112.503 110.1731 110.1716 113.2154 107.7649 107.7251 107.599 110.1652 110.1638 113.2246 107.7472 107.6289 107.7188 149.6771 110.0369 110.0854 113.4069 107.6503 107.7697 107.6922 48.8668 156.2308 164.5763 154.9024 149.3965 109.2823 109.2193 110.094 107.4174 110.5997 110.1745 109.0803 108.8393 109.8532 107.8803 111.7757 109.3476 110.3039 109.1277 111.3156 108.4279 107.3056 110.3075 110.1588 108.9472 111.708 108.37 107.2945 110.3009 111.284 117.8291 118.2083 112.1962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 11 11 24 24 24 26 26 26 2 2 24 24 26 26 2 11 26 1 1 25 25 1 1 25 25 2 2 40 40 40 2 2 4 4 23 23 3 3 3 6 6 6 23 23 23 5 5 6 6 4 4 7 7 19 19 4 7 11 9 9 10 10 16 16 16 20 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 14 15 12 17 18 12 12 12 21 21 21 22 22 22 30 30 30 31 31 31 40 40 40 29 29 30 30 31 31 33 33 33 34 34 34 40 40 40 32 32 33 33 34 34 27 35 36 28 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 32 32 32 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 24 24 24 3 3 3 3 23 23 23 23 4 4 4 4 23 40 40 40 40 40 40 5 5 5 5 5 5 5 5 5 23 23 23 23 11 11 11 11 11 11 19 19 19 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 32 32 32 32 32 32 32 32 32 40 40 40 40 40 40 39 39 39 39 39 39 3 23 25 3 23 25 3 23 25 5 8 5 8 5 8 13 13 13 4 40 4 40 4 20 4 20 5 6 5 6 20 27 28 27 28 27 28 7 11 19 7 11 19 7 11 19 2 20 2 20 1 8 1 8 1 8 16 16 16 1 5 1 5 14 15 24 14 15 24 17 18 19 17 18 19 21 22 23 21 22 23 1 1 1 5 5 5 2 3 4 2 3 4 2 3 4 35 36 39 35 36 39 35 36 39 3 28 3 28 3 28 37 38 39 37 38 39 37 38 39 3 27 3 27 3 27 32 32 32 29 29 29 -0.399 64.7516 177.6831 -92.0686 -26.918 86.0135 -179.1158 -113.9652 -1.0337 0.6689 -177.5051 113.4211 -64.7529 179.4707 1.2967 17.0417 -103.6443 135.6834 -0.3663 177.2454 -178.3977 -0.7859 -92.5702 87.4073 149.9806 -30.0419 0.851 -179.0516 -176.6831 3.4143 4.3329 52.9331 -166.9003 -129.6598 10.5067 141.1631 -78.6704 179.8252 -0.601 93.2437 -0.2687 179.3051 -86.8501 114.7188 -65.7074 28.1373 92.4221 -87.5565 -150.7704 29.251 -0.1722 177.9945 179.4294 -2.4039 -114.1284 64.0383 -17.9647 -136.4049 103.3335 178.9793 0.9263 -1.2318 -179.2848 -175.6856 -56.9178 63.6168 56.1975 174.9653 -64.5 56.8723 175.6085 -63.7024 -175.0325 -56.2963 64.3929 -175.3382 -56.8488 63.8742 56.6484 175.1379 -64.1391 44.9702 -77.1052 166.9548 -45.1878 -167.1912 76.8774 -90.2487 176.9069 89.7112 147.6928 54.8484 -32.3472 31.8162 -61.0282 -148.2238 -52.7713 -171.7883 66.2304 64.4739 -54.5431 -176.5244 -174.4322 66.5508 -55.4305 -164.3859 53.1791 74.7403 -67.6947 -43.8655 173.6995 51.6828 170.4322 -67.4613 -65.7872 52.9621 175.0687 174.5189 -66.7318 55.3748 164.8205 -52.9002 -73.9481 68.3312 45.4371 -172.2835 58.8833 179.6615 -62.4117 -58.9606 -179.7877 62.365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00008 0.00021 0.00076 0.00083 0.00108 0.00127 0.00327 0.00334 0.00401 0.00404 0.00513 0.00598 0.00662 0.00784 0.01054 0.01180 0.01277 0.01294 0.01336 0.01451 0.01559 0.01690 0.01724 0.01741 0.01925 0.02027 0.02855 0.03707 0.03913 0.03991 0.04466 0.04512 0.04627 0.04716 0.04817 0.04864 0.05007 0.05139 0.05339 0.05635 0.06019 0.06729 0.06828 0.07047 0.07659 0.07802 0.07922 0.08066 0.08289 0.08683 0.08807 0.09063 0.09209 0.09399 0.10066 0.10594 0.10708 0.10808 0.10876 0.10894 0.12271 0.12381 0.12723 0.13571 0.14454 0.14613 0.15929 0.17439 0.18216 0.19117 0.19742 0.22671 0.24329 0.24353 0.24553 0.26230 0.26906 0.27308 0.27921 0.28620 0.29654 0.29896 0.30891 0.31098 0.31378 0.31556 0.32917 0.32948 0.33124 0.33528 0.33965 0.33998 0.34186 0.34237 0.34260 0.34394 0.34454 0.34784 0.34993 0.35535 0.35638 0.35978 0.36786 0.36992 0.37231 0.37388 0.37432 0.38633 0.39492 0.42550 0.42858 0.47347 0.54127 Angle between quadratic step and forces= 80.41 degrees. 1 2 3 0.00301673 0.00001248 0.00000000 0.00001085 0.00000354 0.00000354 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.57001 2.64979 5.52439 2.05849 2.69398 5.49002 2.06144 2.67403 5.35603 2.64349 2.58752 2.05978 5.48146 2.05792 2.64875 5.44419 2.27889 2.27901 2.68761 2.72642 2.72652 2.72902 2.08064 2.08058 2.10511 2.08057 2.08078 2.10482 2.08130 2.08088 2.10136 2.87423 2.09862 2.07568 2.75312 2.87893 2.10061 2.07937 2.73815 2.07683 2.09561 2.65069 2.07682 2.09526 2.64949 2.14290 2.01818 2.13277 1.35704 2.00732 1.29759 2.12461 1.45539 2.05562 2.10246 1.97806 2.01467 2.10853 2.15917 1.92203 2.12361 2.11366 2.04591 1.44634 2.01475 2.13255 2.14110 2.02128 2.00952 1.28975 1.38548 2.15334 2.06520 2.06464 2.01935 2.12850 2.13488 1.96012 1.96283 1.96355 1.92288 1.92286 1.97598 1.88085 1.88016 1.87796 1.92275 1.92272 1.97614 1.88054 1.87848 1.88005 2.61236 1.92051 1.92135 1.97932 1.87885 1.88094 1.87958 0.85289 2.72674 2.87240 2.70356 2.60746 1.90734 1.90624 1.92150 1.87479 1.93033 1.92291 1.90381 1.89960 1.91730 1.88287 1.95085 1.90848 1.92517 1.90464 1.94282 1.89242 1.87284 1.92523 1.92263 1.90149 1.94967 1.89141 1.87264 1.92511 1.94227 2.05651 2.06312 1.95819 -0.00696 1.13013 3.10115 -1.60690 -0.46981 1.50122 -3.12616 -1.98907 -0.01804 0.01167 -3.09805 1.97957 -1.13015 3.13235 0.02263 0.29743 -1.80893 2.36812 -0.00639 3.09352 -3.11363 -0.01372 -1.61565 1.52554 2.61766 -0.52433 0.01485 -3.12504 -3.08370 0.05959 0.07562 0.92386 -2.91296 -2.26299 0.18338 2.46376 -1.37306 3.13854 -0.01049 1.62741 -0.00469 3.12946 -1.51582 2.00222 -1.14681 0.49109 1.61307 -1.52815 -2.63144 0.51053 -0.00301 3.10659 3.13163 -0.04196 -1.99192 1.11768 -0.31354 -2.38071 1.80351 3.12378 0.01617 -0.02150 -3.12911 -3.06629 -0.99340 1.11032 0.98083 3.05372 -1.12574 0.99261 3.06495 -1.11182 -3.05489 -0.98256 1.12387 -3.06023 -0.99220 1.11482 0.98870 3.05673 -1.11944 0.78488 -1.34574 2.91391 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7.968204 8.867806 7.949010 8.944909 8.118727 7.284571 6.553097 6.767329 6.693415 5.550688 7.181096 3.553210 5.462651 1.110539 2.749168 2.159219 0.000000 3.910322 2.647721 2.635929 3.964417 4.895583 4.523764 5.919751 6.256289 7.160737 6.590837 4.933429 6.913750 6.877358 6.794804 7.901666 7.467477 8.420385 7.806073 6.915216 5.829090 6.265957 5.745050 4.887047 6.210826 2.170029 4.441533 1.098400 3.360310 2.149360 1.780460 0.000000 6.080088 4.844004 3.726470 4.373036 5.722513 4.090344 6.415277 7.914297 8.436784 8.652872 6.515366 7.076237 7.758554 7.777393 8.821664 7.461019 8.560866 7.253582 7.167748 5.690963 5.426023 5.728087 5.074551 7.506101 4.937202 6.973332 2.806233 1.523464 2.315387 3.271980 3.779396 0.000000 5.250743 4.245239 2.871378 2.982669 4.314917 2.435967 4.846891 6.691575 7.043035 7.585121 5.343407 6.870342 7.529375 7.825775 8.505911 6.882775 7.938570 6.710063 6.315892 5.703885 5.503780 6.101183 4.853101 7.077340 4.731462 6.275912 2.770072 1.111596 3.297269 2.645749 3.780660 2.159574 0.000000 4.874561 3.941777 2.631675 2.699003 3.953426 2.279288 4.500933 6.249261 6.603673 7.129653 4.939501 5.405997 6.240230 6.503389 7.226375 5.530982 6.622966 5.268926 5.182918 4.158564 3.813302 4.554738 3.495058 5.999963 4.465500 5.885012 3.355753 1.100354 3.778935 3.763310 4.174380 2.148105 1.788158 0.000000 6.357833 5.035065 4.579383 5.744725 6.935735 5.906517 7.857260 8.639227 9.445200 9.067888 7.259800 8.760733 8.949737 8.774534 10.026742 9.349803 10.385472 9.474608 8.903879 7.471465 7.636458 7.273544 6.673626 8.443353 4.580943 6.942667 2.163620 3.802512 1.099009 2.449996 2.518345 3.249651 4.096036 4.818906 0.000000 5.703031 4.353962 3.953275 5.201862 6.372634 5.450630 7.332175 8.021090 8.853353 8.429929 6.645183 7.381511 7.626988 7.355100 8.723701 8.126764 9.164062 8.235927 7.849149 6.039002 6.194447 5.704544 5.393209 7.281184 3.855336 6.280371 2.156039 3.237215 1.108949 3.072116 2.440680 2.608402 3.985203 3.991557 1.791118 0.000000 6.975451 5.800006 4.577031 4.980750 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2.456016 1.398873 2.481211 3.726916 2.764816 4.632428 5.687642 6.356988 6.340389 4.266743 5.710253 6.079535 6.191674 7.124719 6.076397 7.121793 6.187504 5.568804 4.504258 4.663033 4.667946 3.566269 5.573325 2.707785 4.601472 1.456889 1.448968 2.441000 2.119981 2.105421 2.433064 2.128422 2.089669 3.393421 2.741622 3.384312 2.733355 2.821094 0.000000 C12H23BN3O(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 0 212.95889999999991 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:1.2156,-1.7669,-.9554;-.0309,-1.2306,-1.0461;-.7193,-.7354,.0999;-.0205,-.8499,1.3251;1.2382,-1.3853,1.3876;-.4668,-.5146,2.2613;1.7845,-1.4748,2.3253;3.2369,-2.3814,.3238;3.7829,-2.4189,1.3984;3.754,-2.763,-.6967;1.9135,-1.865,.2569;3.3216,1.9718,-.3241;3.802,1.1484,-1.4071;3.4903,1.573,-2.374;4.9023,1.1104,-1.396;3.7881,1.5124,.9616;4.8883,1.474,.9746;3.4671,2.208,1.7525;3.412,.4985,1.2287;1.8891,2.1508,-.3607;1.5759,2.8501,.4305;1.5865,2.583,-1.3272;1.3219,1.2045,-.2212;3.4283,.1,-1.3609;-.483,-1.1595,-2.0363;1.7542,-2.1346,-1.8279;-3.0175,-.8756,-.7251;-2.4987,.6008,1.1101;-4.1615,.0557,-1.0959;-3.4065,-1.6997,-.0905;-2.6095,-1.3287,-1.6388;-3.667,1.4726,.6673;-2.8392,-.0782,1.9217;-1.7083,1.2473,1.5199;-4.9907,-.5154,-1.5362;-3.8039,.7897,-1.8463;-4.1286,1.9583,1.5385;-3.2894,2.262,-.0135;-4.6648,.7194,.0327;-1.977,-.1356,-.0234; 0.7481885 0.2353252 0.2092239 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 368 368 368 368 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -734.647602849953 -734.647602850 1 0.7922 7.265343659039e+02 -4.184262175968e+03 1.482268621685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572580690 LenY= 1572443349 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. 0.7922 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12110 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.21D+02 7.81D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 2.13D+01 8.51D-01. 120 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 8.81D-01 1.66D-01. 120 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.50D-02 2.02D-02. 120 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 1.96D-04 1.77D-03. 120 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 1.94D-06 1.18D-04. 120 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 1.84D-08 9.17D-06. 53 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.57D-10 6.91D-07. 7 vectors produced by pass 8 Test12= 3.72D-14 1.00D-09 XBig12= 1.21D-12 6.47D-08. 3 vectors produced by pass 9 Test12= 3.72D-14 1.00D-09 XBig12= 1.04D-14 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.30D-15 Solved reduced A of dimension 903 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.756 -40.409 145.146 6.985 6.112 154.493 223.292 -31.167 155.859 5.484 5.899 177.186 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 C C C C C H H B H H N N C H H C H H H C H H H H H H C C C H H C H H H H H H O N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 17 14 0.05362 -0.04770 0.08086 -0.05363 0.06914 0.00220 -0.00574 0.03576 -0.00381 -0.00385 -0.03702 0.00010 0.00056 0.00013 0.00003 0.00042 0.00006 0.00012 0.00010 -0.00026 -0.00001 -0.00001 0.00004 0.00009 0.00194 -0.00450 0.02594 -0.00403 -0.00139 0.00154 0.00059 0.00384 0.00173 0.00015 -0.00008 -0.00000 0.00020 0.00004 -0.00033 0.03366 60.28432 -53.62681 90.90063 -60.28796 77.72741 9.83389 -25.67549 51.29162 -17.02394 -17.18785 -11.96185 0.03240 0.62894 0.56198 0.13746 0.47096 0.25270 0.53288 0.43418 -0.29734 -0.02748 -0.04614 0.16773 0.40154 8.67599 -20.13266 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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 12.5274 18.8166 34.6439 54.5824 65.9850 73.1871 76.9005 79.6875 104.7142 166.6431 236.9084 242.1475 256.4826 257.9024 262.2475 281.2679 331.3377 341.6991 356.2752 410.8374 418.2215 434.3298 434.7060 439.7038 475.5554 489.7332 500.3242 515.1052 623.8189 667.3494 685.9333 740.3509 770.7264 790.2127 830.5633 874.4112 879.4469 898.8163 912.2225 912.5851 937.7693 958.4477 962.3737 979.8142 1017.0975 1060.9313 1074.2484 1089.9141 1090.8845 1092.8771 1101.7866 1124.3105 1124.7368 1138.8566 1143.7164 1195.5996 1211.0092 1211.6765 1217.1405 1226.1780 1248.3126 1279.2812 1284.3769 1331.6611 1343.2575 1343.7863 1344.3958 1345.0482 1350.5073 1361.5840 1393.3220 1395.7441 1412.8326 1423.7435 1436.8800 1437.3360 1445.7086 1461.6016 1463.4552 1468.1834 1470.9955 1471.4821 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Gaussian 16 24-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C12H23BN3O)] 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 0 212.95889999999991 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:-.1922,1.6054,.7843;-1.2921,.831,.584;-1.6274,.3241,-.7055;-.7456,.6893,-1.7502;.3608,1.4625,-1.5199;-.9228,.3653,-2.7757;1.0464,1.7461,-2.317;1.8631,2.7209,-.0105;2.5855,2.9668,-.9442;2.0821,3.0957,1.1147;.6898,1.9532,-.2489;2.7321,-1.5747,.4017;2.8114,-.7817,1.6044;2.4154,-1.3497,2.4605;3.8604,-.5299,1.8246;3.3306,-.9121,-.7316;4.3798,-.6597,-.5131;3.3212,-1.5775,-1.6089;2.809,.0303,-1.0152;1.3894,-2.0312,.1294;1.3882,-2.6987,-.7467;1.0038,-2.6048,.9866;.6742,-1.2042,-.0731;2.2423,.1736,1.5388;-1.9013,.5787,1.453;.079,1.9851,1.7686;-4.0189,-.0647,-.3706;-2.8585,-1.2289,-2.1356;-4.9916,-1.2316,-.2977;-4.4423,.7253,-1.0263;-3.8988,.3691,.6313;-3.8809,-2.3494,-1.9942;-3.1709,-.5541,-2.9619;-1.8862,-1.6671,-2.4066;-5.9911,-.8775,-.0091;-4.6395,-1.9508,.4694;-4.0538,-2.8295,-2.9676;-3.4845,-3.1122,-1.2939;-5.1176,-1.8689,-1.5409;-2.7311,-.5175,-.8797; chk=50_TMA_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 12 12 12 12 12 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 16 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 0 0 0 0 0 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 0 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "50_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 957 A 849 A 849 1258 957 65 64 1240.8432590958 40 40 40 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 -0.0316735664 0.000000 1.359990 0.000000 2.433364 1.425594 0.000000 2.751223 2.401507 1.415034 0.000000 2.373917 2.748997 2.431449 1.369258 0.000000 3.839983 3.411904 2.187225 1.089990 2.104374 0.000000 3.342448 3.836887 3.430491 2.156239 1.089006 2.448415 0.000000 2.469771 3.725539 4.290805 3.736191 2.473646 4.577822 2.633892 0.000000 3.543513 4.683215 4.978919 4.114982 2.746642 4.736104 2.396608 1.205936 0.000000 2.739079 4.098242 4.975511 4.689829 3.545657 5.623174 3.830253 1.206000 2.123425 0.000000 1.402209 2.425009 2.869136 2.431426 1.401656 3.392188 2.108876 1.422222 2.259349 2.259030 0.000000 4.337224 4.692036 4.882364 4.674530 4.305880 5.217117 4.610962 4.401957 4.738986 4.768994 4.128089 0.000000 3.923399 4.525607 5.124679 5.105872 4.561104 5.869050 4.988271 3.971833 4.538457 3.975671 3.926364 1.442761 0.000000 4.282804 4.692826 5.400953 5.646215 5.289013 6.442285 5.855152 4.793771 5.500234 4.656564 4.607402 2.095101 1.101029 0.000000 4.697374 5.471661 6.103045 5.956593 5.234774 6.696525 5.500172 4.233711 4.638770 4.100097 4.529710 2.095059 1.100997 1.778817 0.000000 4.587609 5.112609 5.109932 4.496416 3.883314 4.888952 3.846705 3.983984 3.955476 4.585794 3.926497 1.442810 2.396552 3.349401 2.638374 0.000000 5.264721 5.966259 6.090309 5.442419 4.655092 5.855547 4.489240 4.244390 4.068944 4.693794 4.529207 2.095015 2.637936 3.630059 2.398311 1.100988 0.000000 5.310525 5.647253 5.377791 4.657977 4.244183 4.811131 4.089251 4.812132 4.651127 5.548966 4.608662 2.095085 3.349339 4.175137 3.630025 1.101102 1.778668 0.000000 3.837529 4.474116 4.456944 3.689146 2.880939 4.139800 2.783056 3.023847 2.945828 3.802826 2.962491 2.142363 2.742615 3.760312 3.079623 1.113821 1.787609 1.788727 0.000000 4.019436 3.948378 3.917409 3.936027 3.998020 4.419173 4.513373 4.777694 5.250068 5.266492 4.063086 1.444133 2.399833 2.636558 3.351671 2.400447 3.352085 2.637984 2.752319 0.000000 4.833965 4.627492 4.270021 4.127763 4.355297 4.341122 4.726368 5.489914 5.793960 6.125444 4.730344 2.094868 3.350854 3.627857 4.174609 2.639191 3.627934 2.395153 3.088387 1.101379 0.000000 4.381516 4.151903 4.285492 4.626198 4.820672 5.166082 5.463150 5.485915 6.105098 5.802992 4.732961 2.095301 2.640605 2.395907 3.628710 3.351369 4.174939 3.627938 3.769597 1.101154 1.777927 0.000000 3.062649 2.905191 2.834288 2.900661 3.050025 3.509683 3.725314 4.101647 4.670017 4.677830 3.162375 2.144277 2.749608 3.077696 3.769338 2.752412 3.771188 3.082925 2.639913 1.111990 1.788045 1.786983 0.000000 2.923384 3.719633 4.475994 4.473371 3.815366 5.354410 4.332451 3.005401 3.752942 2.956998 2.961961 2.142331 1.113975 1.788864 1.787400 2.741878 3.077950 3.760050 2.620075 2.752340 3.768736 3.091683 2.637347 0.000000 2.102953 1.090869 2.190691 3.407118 3.838768 4.345722 4.925930 4.571739 5.619687 4.724120 3.391054 5.216420 4.907489 4.834040 5.879096 5.862421 6.697125 6.426355 5.346021 4.403694 5.138177 4.334965 3.484358 4.164222 0.000000 1.089305 2.148242 3.433959 3.839422 3.341701 4.927316 4.205414 2.624765 3.821749 2.381957 2.108160 4.645434 3.892145 4.130231 4.541740 5.021763 5.540628 5.883116 4.361688 4.531605 5.475309 4.747027 3.730662 2.830954 2.449275 0.000000 4.332027 3.024717 2.445853 3.631233 4.778490 3.943982 5.720496 6.518108 7.289480 7.029663 5.124235 6.960793 7.146174 7.146102 8.192547 7.406989 8.420919 7.595891 6.858887 5.776386 6.026245 5.789781 4.838554 6.550172 2.867700 5.056685 0.000000 4.865029 3.754110 2.443874 2.879629 4.240999 2.588060 4.912388 6.512291 6.975713 7.326416 5.126001 6.149237 6.807064 6.996683 7.830435 6.354313 7.439738 6.211870 5.912833 4.880446 4.703598 5.153551 4.090792 6.441017 4.130618 5.848210 2.411848 0.000000 5.679269 4.326490 3.728850 4.881415 6.115530 5.024539 7.028650 7.917768 8.686628 8.411802 6.513344 7.762927 8.044118 7.904806 9.129853 8.339671 9.391319 8.422632 7.934540 6.445076 6.561677 6.283314 5.670296 7.594528 3.986531 6.350414 1.520976 2.815683 0.000000 4.702803 3.539521 2.861361 3.767095 4.884314 3.946797 5.730091 6.691172 7.377094 7.264367 5.333883 7.668256 7.861851 7.968204 8.867806 7.949010 8.944909 8.118727 7.284571 6.553097 6.767329 6.693415 5.550688 7.181096 3.553210 5.462651 1.110539 2.749168 2.159219 0.000000 3.910322 2.647721 2.635929 3.964417 4.895583 4.523764 5.919751 6.256289 7.160737 6.590837 4.933429 6.913750 6.877358 6.794804 7.901666 7.467477 8.420385 7.806073 6.915216 5.829090 6.265957 5.745050 4.887047 6.210826 2.170029 4.441533 1.098400 3.360310 2.149360 1.780460 0.000000 6.080088 4.844004 3.726470 4.373036 5.722513 4.090344 6.415277 7.914297 8.436784 8.652872 6.515366 7.076237 7.758554 7.777393 8.821664 7.461019 8.560866 7.253582 7.167748 5.690963 5.426023 5.728087 5.074551 7.506101 4.937202 6.973332 2.806233 1.523464 2.315387 3.271980 3.779396 0.000000 5.250743 4.245239 2.871378 2.982669 4.314917 2.435967 4.846891 6.691575 7.043035 7.585121 5.343407 6.870342 7.529375 7.825775 8.505911 6.882775 7.938570 6.710063 6.315892 5.703885 5.503780 6.101183 4.853101 7.077340 4.731462 6.275912 2.770072 1.111596 3.297269 2.645749 3.780660 2.159574 0.000000 4.874561 3.941777 2.631675 2.699003 3.953426 2.279288 4.500933 6.249261 6.603673 7.129653 4.939501 5.405997 6.240230 6.503389 7.226375 5.530982 6.622966 5.268926 5.182918 4.158564 3.813302 4.554738 3.495058 5.999963 4.465500 5.885012 3.355753 1.100354 3.778935 3.763310 4.174380 2.148105 1.788158 0.000000 6.357833 5.035065 4.579383 5.744725 6.935735 5.906517 7.857260 8.639227 9.445200 9.067888 7.259800 8.760733 8.949737 8.774534 10.026742 9.349803 10.385472 9.474608 8.903879 7.471465 7.636458 7.273544 6.673626 8.443353 4.580943 6.942667 2.163620 3.802512 1.099009 2.449996 2.518345 3.249651 4.096036 4.818906 0.000000 5.703031 4.353962 3.953275 5.201862 6.372634 5.450630 7.332175 8.021090 8.853353 8.429929 6.645183 7.381511 7.626988 7.355100 8.723701 8.126764 9.164062 8.235927 7.849149 6.039002 6.194447 5.704544 5.393209 7.281184 3.855336 6.280371 2.156039 3.237215 1.108949 3.072116 2.440680 2.608402 3.985203 3.991557 1.791118 0.000000 6.975451 5.800006 4.577031 4.980750 6.324936 4.477336 6.882662 8.634812 9.042754 9.456325 7.264091 7.679557 8.498691 8.573492 9.533498 7.950230 9.047550 7.602884 7.686885 6.313217 5.879163 6.423817 5.776968 8.304631 5.982516 7.917786 3.793332 2.163970 3.249710 4.068898 4.817345 1.099007 2.440672 2.522707 4.039327 3.595563 0.000000 6.116699 4.886926 3.950058 4.707544 5.980342 4.566290 6.721506 8.016728 8.597749 8.679067 6.646424 6.624629 7.312322 7.211879 8.386941 7.183529 8.274782 6.983690 7.039979 5.191263 4.920743 5.059956 4.735551 7.184495 4.865646 6.932489 3.228785 2.155745 2.607674 3.964234 3.999637 1.108766 3.069918 2.425043 3.595503 2.406637 1.790316 0.000000 6.460426 5.141928 4.205750 5.069744 6.411754 4.910456 7.187841 8.493378 9.114699 9.139766 7.071299 8.091907 8.599113 8.545633 9.681118 8.540692 9.629092 8.444073 8.167892 6.719933 6.606422 6.663473 6.011749 8.235577 5.029810 7.267081 2.414940 2.422144 1.402686 2.729573 3.348536 1.402051 2.745435 3.351386 2.022988 2.068091 2.022303 2.067319 0.000000 3.704343 2.456016 1.398873 2.481211 3.726916 2.764816 4.632428 5.687642 6.356988 6.340389 4.266743 5.710253 6.079535 6.191674 7.124719 6.076397 7.121793 6.187504 5.568804 4.504258 4.663033 4.667946 3.566269 5.573325 2.707785 4.601472 1.456889 1.448968 2.441000 2.119981 2.105421 2.433064 2.128422 2.089669 3.393421 2.741622 3.384312 2.733355 2.821094 0.000000 C12H23BN3O(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 0 212.95889999999991 AuxInfo=1/0/N:2,4,1,5,27,28,29,32,3,8,40,11,39;13,16,20,12/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:1.3,2.3,3.3,4.3,9.3;/rA:40nC3C3C3C3C3HHBHHNNCHHCHHHCHHHHHHCCCHHCHHHHHHON/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s13;s2;s1;;;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s29s32;s3s27s28;/rC:1.2156,-1.7669,-.9554;-.0309,-1.2306,-1.0461;-.7193,-.7354,.0999;-.0205,-.8499,1.3251;1.2382,-1.3853,1.3876;-.4668,-.5146,2.2613;1.7845,-1.4748,2.3253;3.2369,-2.3814,.3238;3.7829,-2.4189,1.3984;3.754,-2.763,-.6967;1.9135,-1.865,.2569;3.3216,1.9718,-.3241;3.802,1.1484,-1.4071;3.4903,1.573,-2.374;4.9023,1.1104,-1.396;3.7881,1.5124,.9616;4.8883,1.474,.9746;3.4671,2.208,1.7525;3.412,.4985,1.2287;1.8891,2.1508,-.3607;1.5759,2.8501,.4305;1.5865,2.583,-1.3272;1.3219,1.2045,-.2212;3.4283,.1,-1.3609;-.483,-1.1595,-2.0363;1.7542,-2.1346,-1.8279;-3.0175,-.8756,-.7251;-2.4987,.6008,1.1101;-4.1615,.0557,-1.0959;-3.4065,-1.6997,-.0905;-2.6095,-1.3287,-1.6388;-3.667,1.4726,.6673;-2.8392,-.0782,1.9217;-1.7083,1.2473,1.5199;-4.9907,-.5154,-1.5362;-3.8039,.7897,-1.8463;-4.1286,1.9583,1.5385;-3.2894,2.262,-.0135;-4.6648,.7194,.0327;-1.977,-.1356,-.0234; 0.7481885 0.2353252 0.2092239 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 948 948 948 948 948 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -735.066573045960 -735.252402113882 -0.185829067922 -735.445161796005 -0.192759682123 -735.445483632991 -0.000321836985 -735.445549240275 -0.000065607284 -735.445557994435 -0.000008754160 -735.445558784947 -0.000000790512 -735.445558962010 -0.000000177063 -735.445559028904 -0.000000066894 -735.445559074652 -0.000000045749 -735.445559094858 -0.000000020206 -735.445559102330 -0.000000007471 -735.445559104002 -0.000000001672 -735.445559104468 -0.000000000465 -735.445559104651 -0.000000000184 -735.445559104674 -0.000000000022 -735.445559104683 -0.000000000010 -735.445559105 17 0.7910 7.312996712599e+02 -4.190580025226e+03 1.483023209332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571011576 LenY= 1570094770 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. 0.7910 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 C C C C C H H B H H N N C H H C H H H C H H H H H H C C C H H C H H H H H H O N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 17 14 0.01843 -0.02548 0.02886 -0.02918 0.02413 0.00214 -0.00573 0.01235 -0.00408 -0.00414 -0.02670 0.00003 0.00038 0.00013 0.00002 0.00026 0.00005 0.00012 0.00006 -0.00025 -0.00001 -0.00001 0.00002 0.00006 0.00188 -0.00443 0.02190 -0.00275 -0.00116 0.00155 0.00048 0.00309 0.00170 0.00012 -0.00008 -0.00001 0.00020 0.00004 -0.00030 0.02073 20.71891 -28.64837 32.44264 -32.79893 27.12671 9.54980 -25.61578 17.70866 -18.24733 -18.50730 -8.62738 0.01013 0.42400 0.57446 0.10273 0.29661 0.22716 0.53152 0.26136 -0.28553 -0.02600 -0.04309 0.10738 0.26750 8.39656 -19.79814 24.61818 -3.09451 -1.29893 6.90963 2.16757 3.47919 7.61158 0.53210 -0.37614 -0.06560 0.87379 0.19007 0.17929 6.69790 7.39302 -10.22245 11.57634 -11.70347 9.67949 3.40761 -9.14035 6.31889 -6.51110 -6.60386 -3.07846 0.00362 0.15129 0.20498 0.03666 0.10584 0.08106 0.18966 0.09326 -0.10188 -0.00928 -0.01537 0.03832 0.09545 2.99610 -7.06447 8.78438 -1.10420 -0.46349 2.46553 0.77344 1.24146 2.71600 0.18987 -0.13421 -0.02341 0.31179 0.06782 0.06397 2.38998 6.91108 -9.55607 10.82170 -10.94054 9.04850 3.18547 -8.54450 5.90697 -6.08665 -6.17337 -2.87778 0.00338 0.14143 0.19162 0.03427 0.09894 0.07577 0.17730 0.08718 -0.09524 -0.00867 -0.01437 0.03582 0.08923 2.80079 -6.60395 8.21174 -1.03222 -0.43328 2.30481 0.72303 1.16053 2.53895 0.17749 -0.12547 -0.02188 0.29146 0.06340 0.05980 2.23418 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 -0.097111 0.043389 -0.136760 0.053540 -0.111986 0.005986 -0.009384 -0.041709 -0.001641 -0.002650 -0.017292 -0.000398 -0.000708 -0.000438 0.000512 -0.000399 0.000553 -0.000445 0.000540 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-735.4455591 S2=0.790971 S2-1=0. 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