Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 75 76 390 (5D, 7F) def2SVP 120 120 C1[X(C13H22BN2O4)] C1[X(C13H22BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 258.96109999999993 0 2 AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:.797,.2771,1.1218;-.2586,-.2448,-.1916;-1.0181,-.5872,-.6214;-.3695,-1.225,-1.3044;-2.0958,-1.4817,-.1348;-1.2129,.7072,-1.3274;-1.8743,-2.6486,.172;-.3666,1.1913,-2.0544;-2.2681,1.4166,-.8851;-3.2784,-.9073,.0958;-4.2397,-1.701,.7792;-5.122,-1.0743,.9106;-4.5049,-2.6019,.1962;-3.8614,-2.0266,1.7588;-2.313,2.7702,-1.2636;-3.2619,3.1696,-.8876;-1.4736,3.3319,-.8235;-2.2576,2.8911,-2.3556;1.9317,-.456,.3489;2.1296,-1.8046,.3593;3.4272,-1.0178,-1.2229;3.0481,-2.1588,-.5997;4.14,-.8543,-2.0353;3.3434,-3.19,-.7489;2.7368,.0156,-.639;2.7889,1.3979,-1.1011;3.6424,1.5047,-1.7785;1.853,1.6335,-1.6288;2.9176,2.0652,-.2404;1.3771,-2.7342,1.1866;1.4265,-2.4336,2.241;.3152,-2.7618,.865;1.8159,-3.726,1.0659;.2792,-.4066,2.1284;.6449,1.8479,1.1599;-.08,2.5571,2.2682;1.4097,2.6872,2.1842;.5547,2.3493,.183;-.4963,1.9506,3.075;-.6853,3.4362,2.0179;1.828,3.6375,1.851;2.0153,2.1616,2.9374; /usr/local/CompChem/Gaussian/g16/g16 Output=67_a_2COOMe.log chk=67_a_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 14 12 12 1 1 14 12 1 1 1 12 1 1 1 1 12 12 12 1 1 1 1 1 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 2 0 0 1 1 2 0 1 1 1 0 1 1 1 1 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 3 3 5 5 6 6 9 10 11 11 11 15 15 15 19 19 20 20 21 21 21 22 25 26 26 26 30 30 30 35 35 35 36 36 36 37 37 2 19 34 35 3 4 5 6 7 10 8 9 15 11 12 13 14 16 17 18 20 25 22 30 22 23 25 24 26 27 28 29 31 32 33 36 37 38 37 39 40 41 42 1.764 1.5563 1.3225 1.5786 0.9374 1.1376 1.4827 1.4872 1.2267 1.3348 1.2162 1.3462 1.4063 1.4217 1.0901 1.1053 1.0994 1.096 1.1017 1.1 1.3631 1.3589 1.3743 1.4542 1.3543 1.093 1.3731 1.0829 1.4584 1.0949 1.1 1.0966 1.0975 1.1098 1.0911 1.5023 1.5293 1.1017 1.4978 1.0917 1.0963 1.0904 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 19 19 34 1 2 2 2 4 4 5 3 3 7 3 3 8 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 20 19 19 22 22 22 23 20 20 21 19 19 21 25 25 25 27 27 28 20 20 20 31 31 32 1 1 1 36 37 35 35 37 37 39 35 35 36 36 41 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 36 36 36 36 36 37 37 37 37 37 19 34 35 34 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 15 11 12 13 14 13 14 14 16 17 18 17 18 18 20 25 25 22 30 30 23 25 25 21 24 24 21 26 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 38 38 39 40 39 40 40 41 42 41 42 42 85.8267 100.3397 104.7551 114.8361 123.4286 117.2769 159.1129 91.0381 131.2007 90.3383 105.8555 106.1254 125.8512 121.6505 116.1722 121.7418 122.6191 113.9126 122.1462 116.3486 116.2233 106.5115 111.3294 111.1581 109.7508 109.9587 108.1304 106.62 111.0302 111.8004 109.6867 110.1281 107.584 124.6134 129.0183 105.2411 110.2842 124.1733 125.3107 130.5853 107.3142 122.0994 106.922 121.5887 131.4892 110.2368 125.4787 124.0979 108.4403 108.9441 109.4114 110.2138 109.5611 110.2378 110.3707 110.2489 108.0583 109.1603 109.7042 109.2792 122.2793 120.9363 116.0615 113.5649 112.651 117.8344 118.4578 117.9631 117.8208 113.8085 117.7394 118.1436 118.3174 117.8833 114.4809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 34 35 2 2 34 34 35 35 2 2 2 19 19 19 34 34 34 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 8 6 6 6 5 5 5 1 1 25 25 1 1 20 20 19 19 30 30 19 19 19 22 22 22 23 23 25 25 22 22 23 23 19 19 19 21 21 21 1 1 38 38 1 1 38 38 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 9 9 9 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 35 35 35 35 35 35 35 35 36 36 36 36 2 2 2 19 19 19 19 19 19 35 35 35 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 9 9 15 15 15 11 11 11 20 20 20 20 25 25 25 25 22 22 22 22 30 30 30 30 30 30 22 22 22 22 25 25 25 25 26 26 26 26 26 26 36 36 36 36 37 37 37 37 37 37 37 37 3 3 3 20 25 20 25 20 25 36 37 38 36 37 38 36 37 38 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 15 15 16 17 18 12 13 14 22 30 22 30 21 26 21 26 21 24 21 24 31 32 33 31 32 33 20 24 20 24 19 26 19 26 27 28 29 27 28 29 39 40 39 40 41 42 41 42 41 42 41 42 136.733 22.2276 -99.764 -78.8489 87.1749 20.6211 -173.3551 176.2105 -17.7657 108.8509 179.7425 -37.7975 -156.349 -85.4574 57.0026 -1.3083 69.5833 -147.9566 -135.6055 -23.3311 118.2597 -66.1309 106.4193 39.7524 -147.6975 163.9078 -23.542 58.6502 -108.4629 -32.5283 160.3586 -156.5695 36.3174 -169.3298 3.213 164.6119 -2.5696 175.7997 -64.7668 55.3902 178.2086 -62.179 58.4407 169.1839 -5.5327 0.3987 -174.3179 -168.536 6.6511 -0.425 174.762 -0.226 179.8925 174.4171 -5.4644 -54.2945 66.3792 -174.2519 131.7813 -107.545 11.8239 179.5772 -0.5575 -0.0421 179.8231 0.2973 -174.9698 -179.3614 5.3714 170.5101 -69.5209 51.0576 -14.9451 105.0239 -134.3976 0.9689 -142.6819 148.3663 4.7155 140.2367 -4.0837 -3.3854 -147.7058 -144.5898 0.2599 -1.7524 143.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 410 A 390 A 654 410 1673.0881907559 42 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 101 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00116 0.00173 0.00202 0.00244 0.00425 0.00463 0.00624 0.00865 0.01040 0.01238 0.01321 0.01400 0.01646 0.01763 0.01847 0.02013 0.02268 0.02374 0.02453 0.02640 0.03023 0.03073 0.03200 0.03401 0.03465 0.03719 0.03906 0.04365 0.04893 0.05612 0.06070 0.06525 0.07422 0.07541 0.07628 0.07796 0.09050 0.09896 0.10209 0.10313 0.10381 0.10586 0.10681 0.11114 0.12610 0.13948 0.15180 0.15723 0.15788 0.15957 0.15981 0.16000 0.16005 0.16019 0.16027 0.16040 0.16050 0.16083 0.16104 0.16205 0.16244 0.16655 0.16709 0.17973 0.19125 0.20171 0.22041 0.22972 0.24781 0.24927 0.25108 0.25376 0.25626 0.25956 0.26205 0.26684 0.27286 0.28087 0.28508 0.29504 0.30187 0.31567 0.31830 0.32786 0.33104 0.33496 0.33664 0.33713 0.33725 0.33746 0.33880 0.33974 0.34126 0.34172 0.34310 0.34451 0.34496 0.34699 0.34771 0.34803 0.35008 0.35616 0.35734 0.37670 0.37777 0.38388 0.41306 0.42370 0.44870 0.45327 0.45807 0.50678 0.50945 0.53787 0.56327 0.58136 0.62928 0.92325 0.99886 -3.02140530e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 4.66048 2.85669 2.29799 2.96899 2.08650 2.07440 2.84988 2.85319 2.27089 2.52567 2.27577 2.51645 2.68065 2.67676 2.07032 2.07812 2.07793 2.06953 2.07720 2.07747 2.62785 2.62349 2.60204 2.72091 2.56245 2.05248 2.60358 2.05250 2.72912 2.07370 2.07999 2.07885 2.07912 2.08068 2.07368 2.88468 2.86985 2.06516 2.81778 2.06522 2.06611 2.06653 2.06602 1.27254 1.86464 1.55778 2.01847 2.23847 2.02414 2.80243 1.89406 1.91977 1.86073 1.90356 1.87674 2.00570 2.18533 1.94168 2.15609 2.15965 1.96881 2.15468 2.03541 2.03188 1.85391 1.93187 1.93608 1.92328 1.92511 1.89378 1.85372 1.93140 1.93100 1.92604 1.92529 1.89650 2.17803 2.28897 1.81558 1.92725 2.16731 2.18789 2.27208 1.88071 2.13039 1.87619 2.13417 2.27283 1.92504 2.18270 2.17543 1.89638 1.93951 1.92575 1.89909 1.89549 1.90688 1.93448 1.93141 1.90203 1.88353 1.90529 1.90676 2.04626 2.06279 2.10732 1.96986 1.98559 2.05252 2.05291 2.08438 2.05139 1.99068 2.05894 2.04982 2.05829 2.06540 1.99280 -2.76081 1.56166 -0.48004 -1.71465 1.38327 0.04579 -3.13948 -3.02269 0.07523 1.19780 2.36987 -1.32516 2.37391 -2.73720 -0.14904 -0.69437 0.47771 3.06586 2.70456 -1.49747 0.68769 -2.51016 0.61848 -0.43482 2.69383 1.67343 -1.48111 1.09123 -2.05942 -0.93725 2.19529 -3.06014 0.07240 3.09430 -0.05998 -3.13749 -0.00492 -3.09808 -1.00744 1.09558 3.12958 -1.06591 1.03736 3.10506 0.00273 -0.00263 -3.10497 -3.10300 0.04299 0.00163 -3.13557 0.00270 -3.14125 3.10447 -0.03948 -1.06710 1.02194 3.11897 2.11960 -2.07455 0.02248 3.13508 -0.00390 -0.00159 -3.14057 -0.00005 3.13717 -3.13721 0.00001 3.06734 -1.12690 0.99107 -0.06924 2.01970 -2.14551 -0.03416 -2.52030 2.53587 0.04974 2.53921 0.04386 -0.08613 -2.58148 -2.52780 -0.00834 0.00777 2.52724 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00004 -0.00001 0.00002 -0.00001 -0.00010 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00067 0.00064 0.00065 0.00008 0.00018 0.00001 0.00012 -0.00002 0.00008 0.00018 0.00017 0.00019 0.00028 0.00028 0.00030 0.00025 0.00024 0.00026 -0.00054 -0.00054 -0.00052 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00030 0.00032 0.00032 -0.00032 -0.00034 -0.00034 0.00013 -0.00004 0.00005 -0.00012 -0.00011 -0.00013 -0.00002 -0.00004 -0.00006 -0.00001 0.00012 0.00017 -0.00017 -0.00016 -0.00017 -0.00036 -0.00036 -0.00037 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 4.66046 2.85669 2.29799 2.96899 2.08651 2.07441 2.84988 2.85317 2.27089 2.52568 2.27578 2.51645 2.68065 2.67676 2.07032 2.07813 2.07793 2.06953 2.07719 2.07748 2.62785 2.62349 2.60204 2.72091 2.56245 2.05248 2.60358 2.05250 2.72913 2.07370 2.07999 2.07885 2.07912 2.08067 2.07368 2.88467 2.86985 2.06516 2.81779 2.06522 2.06612 2.06653 2.06602 1.27259 1.86456 1.55782 2.01847 2.23849 2.02413 2.80233 1.89405 1.91978 1.86072 1.90355 1.87673 2.00572 2.18533 1.94169 2.15609 2.15965 1.96882 2.15468 2.03540 2.03187 1.85391 1.93186 1.93609 1.92326 1.92512 1.89378 1.85372 1.93141 1.93099 1.92605 1.92528 1.89650 2.17801 2.28898 1.81558 1.92725 2.16732 2.18789 2.27208 1.88071 2.13039 1.87619 2.13417 2.27283 1.92504 2.18270 2.17543 1.89637 1.93950 1.92576 1.89910 1.89549 1.90688 1.93449 1.93140 1.90203 1.88354 1.90529 1.90675 2.04625 2.06276 2.10733 1.96985 1.98562 2.05255 2.05289 2.08441 2.05137 1.99068 2.05894 2.04981 2.05829 2.06540 1.99280 -2.76014 1.56231 -0.47938 -1.71457 1.38345 0.04581 -3.13936 -3.02271 0.07531 1.19797 2.37004 -1.32497 2.37420 -2.73692 -0.14874 -0.69412 0.47795 3.06612 2.70402 -1.49801 0.68717 -2.51014 0.61851 -0.43480 2.69385 1.67344 -1.48110 1.09120 -2.05947 -0.93727 2.19525 -3.06014 0.07237 3.09429 -0.05999 -3.13746 -0.00491 -3.09778 -1.00712 1.09590 3.12926 -1.06625 1.03702 3.10519 0.00268 -0.00258 -3.10509 -3.10311 0.04286 0.00161 -3.13561 0.00264 -3.14126 3.10459 -0.03931 -1.06727 1.02178 3.11880 2.11923 -2.07491 0.02211 3.13512 -0.00392 -0.00155 -3.14058 -0.00006 3.13717 -3.13721 0.00002 3.06734 -1.12690 0.99107 -0.06926 2.01969 -2.14553 -0.03420 -2.52034 2.53582 0.04969 2.53922 0.04387 -0.08615 -2.58149 -2.52778 -0.00830 0.00779 2.52726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001343 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.506060e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 3 3 5 5 6 6 9 10 11 11 11 15 15 15 19 19 20 20 21 21 21 22 25 26 26 26 30 30 30 35 35 35 36 36 36 37 37 2 19 34 35 3 4 5 6 7 10 8 9 15 11 12 13 14 16 17 18 20 25 22 30 22 23 25 24 26 27 28 29 31 32 33 36 37 38 37 39 40 41 42 2.4662 1.5117 1.216 1.5711 1.1041 1.0977 1.5081 1.5098 1.2017 1.3365 1.2043 1.3316 1.4185 1.4165 1.0956 1.0997 1.0996 1.0951 1.0992 1.0994 1.3906 1.3883 1.3769 1.4398 1.356 1.0861 1.3778 1.0861 1.4442 1.0974 1.1007 1.1001 1.1002 1.101 1.0973 1.5265 1.5187 1.0928 1.4911 1.0929 1.0933 1.0936 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 19 19 34 1 2 2 2 4 4 5 3 3 7 3 3 8 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 20 19 19 22 22 22 23 20 20 21 19 19 21 25 25 25 27 27 28 20 20 20 31 31 32 1 1 1 36 37 35 35 37 37 39 35 35 36 36 41 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 36 36 36 36 36 37 37 37 37 37 19 34 35 34 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 15 11 12 13 14 13 14 14 16 17 18 17 18 18 20 25 25 22 30 30 23 25 25 21 24 24 21 26 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 38 38 39 40 39 40 40 41 42 41 42 42 72.9109 106.8359 89.2542 115.6499 128.2547 115.9748 160.5675 108.5214 109.9946 106.6119 109.0662 107.529 114.9184 125.2104 111.2501 123.5351 123.7389 112.8046 123.4543 116.6201 116.4179 106.2213 110.6881 110.9292 110.1955 110.3005 108.5057 106.2106 110.6613 110.6384 110.3538 110.3108 108.6614 124.792 131.1482 104.025 110.4235 124.1777 125.3568 130.1804 107.7565 122.0625 107.4978 122.2787 130.2233 110.2969 125.0594 124.6432 108.6544 111.1256 110.3376 108.8099 108.6036 109.2564 110.8374 110.6616 108.9782 107.9186 109.1651 109.2493 117.242 118.189 120.7407 112.8646 113.7662 117.6009 117.6231 119.4264 117.5361 114.0576 117.9683 117.4458 117.9311 118.3385 114.1791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 34 35 2 2 34 34 35 35 2 2 2 19 19 19 34 34 34 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 8 6 6 6 5 5 5 1 1 25 25 1 1 20 20 19 19 30 30 19 19 19 22 22 22 23 23 25 25 22 22 23 23 19 19 19 21 21 21 1 1 38 38 1 1 38 38 39 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 9 9 9 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 35 35 35 35 35 35 35 35 36 36 36 2 2 2 19 19 19 19 19 19 35 35 35 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 9 9 15 15 15 11 11 11 20 20 20 20 25 25 25 25 22 22 22 22 30 30 30 30 30 30 22 22 22 22 25 25 25 25 26 26 26 26 26 26 36 36 36 36 37 37 37 37 37 37 37 3 3 3 20 25 20 25 20 25 36 37 38 36 37 38 36 37 38 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 15 15 16 17 18 12 13 14 22 30 22 30 21 26 21 26 21 24 21 24 31 32 33 31 32 33 20 24 20 24 19 26 19 26 27 28 29 27 28 29 39 40 39 40 41 42 41 42 41 42 41 -158.1826 89.4765 -27.504 -98.242 79.2555 2.6238 -179.8787 -173.1873 4.3102 68.6286 135.7835 -75.9262 136.0153 -156.8298 -8.5395 -39.7842 27.3706 175.6609 154.9596 -85.7985 39.4017 -143.8217 35.4363 -24.9132 154.3448 95.8804 -84.8615 62.5229 -117.9958 -53.7003 125.781 -175.3328 4.1484 177.2906 -3.4366 -179.7647 -0.2817 -177.5072 -57.7221 62.772 179.312 -61.072 59.4364 177.9071 0.1562 -0.1508 -177.9018 -177.7886 2.4633 0.0933 -179.6548 0.1545 -179.9807 177.8731 -2.2621 -61.1405 58.5527 178.7037 121.444 -118.8628 1.2883 179.6271 -0.2233 -0.0911 -179.9414 -0.003 179.7464 -179.7489 0.0005 175.7458 -64.5669 56.7841 -3.967 115.7203 -122.9287 -1.9573 -144.4025 145.2949 2.8497 145.4862 2.513 -4.9349 -147.9081 -144.8325 -0.4776 0.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0362152971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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6.080003 6.061533 1.097345 1.790911 1.792519 0.000000 1.216044 3.049301 4.047073 4.797701 4.363777 4.682069 5.478791 5.116442 5.221495 3.626288 4.549061 4.274283 5.460201 4.978608 6.197705 6.706804 5.913608 7.000588 2.314189 2.832395 4.549205 4.176238 5.602112 4.976014 3.646697 4.400063 5.436195 4.446559 4.355240 2.701105 2.476040 2.472193 3.788812 0.000000 1.571120 2.906852 3.706534 4.513591 4.545438 3.531569 5.738802 3.550938 4.102070 4.127007 5.331432 5.239227 5.904636 6.058398 4.657160 5.330084 4.073924 5.388820 2.773934 4.045885 4.733295 5.037470 5.551368 6.071058 3.404264 3.291135 4.374322 3.025644 3.012765 4.627768 4.575887 4.482919 5.699967 2.370808 0.000000 2.644676 3.239069 3.721756 4.732520 4.172337 3.339476 5.324400 3.681196 3.385866 3.529874 4.534052 4.353376 4.928288 5.444717 3.835183 4.257061 3.302217 4.770540 3.980842 5.103226 5.990183 6.186650 6.821422 7.168356 4.711429 4.589785 5.644235 4.056400 4.422956 5.421683 5.391806 4.984857 6.496591 2.934387 1.526508 0.000000 2.651214 4.206631 4.916325 5.841713 5.475598 4.613955 6.660498 4.714069 4.823335 4.764062 5.712577 5.355733 6.226557 6.556677 5.146323 5.590223 4.428860 6.022545 4.064446 5.208160 6.137270 6.327410 6.981138 7.318039 4.829316 4.688838 5.745962 4.452037 4.196600 5.509615 5.209256 5.305689 6.605645 2.889019 1.518658 1.491104 0.000000 2.327658 3.199531 3.870649 4.526200 4.966128 3.401585 6.110487 3.053804 4.115652 4.798854 6.088065 6.119659 6.563831 6.815820 4.463182 5.278841 3.771045 5.026454 3.079722 4.459529 4.623578 5.212980 5.271537 6.291053 3.246957 2.679318 3.683294 2.326738 2.312677 5.299155 5.331165 5.256262 6.320921 3.348597 1.092838 2.195658 2.199615 0.000000 2.785446 3.088526 3.508360 4.584926 3.573170 3.449131 4.691091 4.104882 3.331309 2.677031 3.527848 3.269139 3.986562 4.452253 4.042166 4.298489 3.777569 5.039987 4.111666 5.009146 6.191770 6.178920 7.096518 7.072551 5.036345 5.178220 6.240300 4.649802 5.158287 5.078573 5.094719 4.456388 6.115989 2.692716 2.251763 1.092867 2.240310 3.097518 0.000000 3.559086 3.654128 3.868322 4.846376 4.371061 3.067677 5.433952 3.303490 2.878357 3.921451 4.899945 4.839349 5.067878 5.879405 2.968704 3.380561 2.301138 3.911317 4.742310 5.931830 6.548744 6.901007 7.274060 7.907737 5.248929 4.872399 5.843183 4.154135 4.735023 6.367717 6.418767 5.905214 7.423092 3.989239 2.252395 1.093340 2.219497 2.458854 1.834105 0.000000 3.570421 5.050281 5.688493 6.577821 6.346183 5.148514 7.515371 5.055851 5.307292 5.709238 6.655926 6.305192 7.072626 7.549305 5.353591 5.791126 4.470745 6.171205 4.864172 6.086106 6.779148 7.116163 7.530469 8.138316 5.431875 5.036046 6.015375 4.794976 4.382965 6.494347 6.160217 6.358283 7.584080 3.933572 2.249425 2.224151 1.093558 2.473624 3.129876 2.508810 0.000000 2.796099 4.675400 5.472777 6.410540 5.850554 5.407093 7.024324 5.631506 5.590671 4.960540 5.744181 5.216676 6.367724 6.522199 6.038340 6.394194 5.399925 6.965234 4.252569 5.192764 6.439465 6.422198 7.364511 7.333745 5.229859 5.335465 6.405635 5.238865 4.832508 5.236919 4.757016 5.047073 6.312007 2.602026 2.243241 2.228527 1.093290 3.106801 2.547031 3.117431 1.835905 0.000000 C13H22BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.96109999999993 AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:1.2803,.4227,1.4529;-.0431,-.3568,-.4767;-.9005,-.5234,-1.1521;-.517,-.6987,-2.1656;-1.6817,-1.7334,-.7049;-1.6854,.7661,-1.1796;-2.2158,-2.5227,-1.4369;-1.2433,1.8096,-1.5869;-2.9253,.6256,-.7148;-1.697,-1.8347,.6277;-2.4529,-2.903,1.1698;-2.3405,-2.8362,2.2576;-3.5126,-2.8097,.8912;-2.0805,-3.8717,.8066;-3.7375,1.7886,-.7089;-4.6907,1.4936,-.2576;-3.2664,2.5877,-.1193;-3.8974,2.1547,-1.7331;2.2539,.1398,.3317;2.9934,-1.0304,.1992;3.5058,.1928,-1.5611;3.749,-.9937,-.9513;3.9085,.6025,-2.4829;4.4005,-1.8121,-1.2437;2.5997,.8848,-.7876;2.0902,2.1999,-1.0987;2.5968,2.5685,-1.9996;1.0063,2.1708,-1.2879;2.2956,2.8951,-.2713;2.927,-2.1374,1.1175;3.2383,-1.8282,2.1264;1.8988,-2.5256,1.1843;3.5925,-2.9349,.7637;1.1973,-.4382,2.3078;.3007,1.6414,1.6063;-1.1245,1.3393,2.0622;-.1773,2.0065,3.0008;.3565,2.4925,.923;-1.3931,.2924,2.2243;-1.9307,1.9462,1.6413;-.3398,3.0641,3.2268;.2195,1.4256,3.8377; 0.3947276 0.2453033 0.2187703 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= 410 410 410 410 410 MxSgAt= 42 MxSgA2= 42. 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= 410 410 410 410 410 MxSgAt= 42 MxSgA2= 42. 1 0.7569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H C H C C O O O O C H H H C H H H C N C C H H N C H H H C H H H H C C C H H H H H 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 1 13 13 13 1 1 1 1 1 0.08659 -0.00557 0.09469 -0.00121 -0.00003 -0.00153 0.00413 0.00519 0.00227 0.00432 -0.00007 -0.00000 0.00010 0.00013 -0.00006 -0.00001 0.00009 0.00005 -0.01357 0.05296 -0.00454 -0.00338 -0.00041 -0.00047 0.05595 -0.00717 0.00018 0.00310 0.00186 -0.00742 0.00221 0.00262 0.00008 -0.00752 -0.02269 -0.00019 0.04476 0.00329 -0.00006 0.00008 0.00020 -0.00043 124.19835 -24.87830 106.45527 -5.42702 -0.03484 -1.71610 -2.50175 -3.14323 -1.37835 -2.61702 -0.08344 -0.01786 0.44493 0.56252 -0.07162 -0.02281 0.38677 0.23796 -15.24998 17.11251 -5.10333 -3.79485 -1.85319 -2.11449 18.07744 -8.05779 0.81151 13.84760 8.30706 -8.33872 9.88323 11.72194 0.34243 -33.62157 -25.51140 -0.21763 50.32401 14.68928 -0.27623 0.37944 0.89747 -1.90916 44.31706 -8.87720 37.98589 -1.93650 -0.01243 -0.61235 -0.89269 -1.12158 -0.49183 -0.93382 -0.02977 -0.00637 0.15876 0.20072 -0.02555 -0.00814 0.13801 0.08491 -5.44157 6.10617 -1.82099 -1.35410 -0.66127 -0.75450 6.45048 -2.87522 0.28957 4.94117 2.96417 -2.97546 3.52658 4.18268 0.12219 -11.99701 -9.10310 -0.07766 17.95686 5.24150 -0.09857 0.13540 0.32024 -0.68124 41.42811 -8.29851 35.50966 -1.81026 -0.01162 -0.57243 -0.83450 -1.04847 -0.45977 -0.87294 -0.02783 -0.00596 0.14841 0.18764 -0.02389 -0.00761 0.12901 0.07938 -5.08685 5.70812 -1.70229 -1.26583 -0.61816 -0.70532 6.02998 -2.68779 0.27069 4.61906 2.77094 -2.78150 3.29669 3.91002 0.11422 -11.21495 -8.50969 -0.07259 16.78628 4.89982 -0.09214 0.12657 0.29936 -0.63683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.056998 0.026565 0.010370 -0.002152 -0.003479 0.000358 -0.017400 -0.011434 -0.004524 -0.006839 0.001340 0.001209 0.001004 0.001134 0.000346 0.000489 -0.000130 -0.000014 -0.014062 0.099307 0.002426 0.003939 0.001112 -0.001758 0.108223 -0.002055 -0.000930 -0.002656 -0.001529 -0.002522 -0.003457 -0.000937 -0.002944 -0.003994 -0.003781 -0.002142 -0.026289 -0.004080 -0.000380 -0.000321 -0.003548 -0.004336 -0.115545 -0.028395 -0.031102 -0.002747 -0.007312 -0.008090 -0.009969 -0.000337 -0.004835 -0.006951 -0.000743 -0.000616 -0.000246 -0.000580 0.000413 0.000203 0.001141 0.000200 -0.047473 -0.182537 -0.009133 -0.011848 -0.002871 0.004054 -0.186371 0.003208 0.000829 0.001618 0.004855 0.005441 0.002955 0.005404 0.005545 -0.012733 0.003188 0.002242 0.013712 0.007895 -0.000310 0.001549 0.006174 -0.000245 0.058547 0.001830 0.020732 0.004900 0.010791 0.007732 0.027369 0.011771 0.009359 0.013789 -0.000597 -0.000593 -0.000757 -0.000554 -0.000759 -0.000692 -0.001011 -0.000185 0.061535 0.083230 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-0.5454 0.9814 -0.1915 -0.011 0.1136 0.5335 0.8381 -0.0083 -0.0022 0.0105 -4.449 -1.157 5.606 -1.587 -0.413 2.0 -1.484 -0.386 1.87 4 H 1 -0.5418 0.8389 0.0522 0.7812 0.5256 -0.3368 0.31 0.1417 0.9401 -0.0095 -0.0031 0.0126 -1.279 -0.417 1.696 -0.456 -0.149 0.605 -0.427 -0.139 0.566 5 C 13 0.7571 0.1324 -0.6398 -0.2485 0.964 -0.0947 0.6042 0.2307 0.7627 -0.0125 -0.0097 0.0222 -1.674 -1.308 2.981 -0.597 -0.467 1.064 -0.558 -0.436 0.994 6 C 13 0.7623 -0.6263 0.1634 0.6373 0.6823 -0.3582 0.1129 0.3772 0.9192 -0.0199 -0.0154 0.0354 1.443 1.115 -2.559 0.515 0.398 -0.913 0.481 0.372 -0.853 7 O 17 0.9756 -0.2024 -0.0848 0.1286 0.8403 -0.5267 0.1779 0.503 0.8458 -0.0125 -0.0066 0.0191 0.907 0.478 -1.385 0.324 0.171 -0.494 0.303 0.159 -0.462 8 O 17 0.7061 0.5096 -0.4916 -0.5893 0.8078 -0.0091 0.3925 0.2962 0.8707 -0.01 -0.0055 0.0155 0.727 0.398 -1.125 0.259 0.142 -0.401 0.242 0.133 -0.375 9 O 17 -0.3053 0.8937 -0.3287 0.9488 0.2563 -0.1846 0.0808 0.3682 0.9262 -0.0112 -0.0066 0.0177 0.808 0.475 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NGot= 1572864000 LenX= 1572517410 LenY= 1572348869 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. 0.7569 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H C H C C O O O O C H H H C H H H C N C C H H N C H H H C H H H H C C C H H H H H 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 1 13 13 13 1 1 1 1 1 0.03799 -0.00132 0.01590 -0.00029 -0.00106 -0.00070 0.00107 0.00154 0.00153 0.00191 -0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00004 0.00004 -0.01944 0.06371 -0.00497 -0.00454 -0.00052 -0.00054 0.06492 -0.00895 0.00013 0.00355 0.00314 -0.00914 0.00309 0.00304 0.00005 -0.00549 -0.02292 0.02746 0.01905 0.00029 -0.00050 0.00055 0.00044 -0.00042 54.48798 -5.90760 17.87139 -1.31079 -1.19525 -0.78787 -0.65153 -0.93389 -0.92669 -1.15501 -0.00135 0.04315 -0.00224 0.03902 -0.05677 0.00528 0.19766 0.18839 -21.85400 20.58405 -5.59068 -5.10133 -2.34409 -2.42662 20.97462 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AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:1.2631,.2208,1.4652;-.1499,-.3238,-.4813;-.9647,-.2688,-1.2245;-.6248,-.7498,-2.1508;-2.1818,-.9957,-.71;-1.1777,1.1956,-1.524;-2.941,-1.639,-1.3837;-.3395,1.9063,-2.0166;-2.3972,1.6176,-1.1954;-2.3101,-.85,.6124;-3.4536,-1.441,1.2035;-3.3851,-1.2333,2.2771;-4.3743,-1.0041,.7903;-3.4716,-2.5259,1.0253;-2.6867,2.9831,-1.4478;-3.7028,3.1539,-1.0767;-1.9735,3.6343,-.9229;-2.6326,3.1981,-2.5246;2.1086,-.5999,.5182;2.3356,-1.9665,.6386;3.3845,-1.3548,-1.2008;3.108,-2.4193,-.4076;3.9666,-1.2951,-2.1158;3.4013,-3.4606,-.5038;2.781,-.2482,-.6444;2.8467,1.0859,-1.1935;3.5069,1.0726,-2.07;1.8508,1.4363,-1.5046;3.2619,1.7845,-.452;1.7889,-2.788,1.6871;2.1396,-2.4488,2.6732;.6889,-2.7406,1.6841;2.1067,-3.8264,1.5293;.8013,-.3817,2.4152;.8334,1.7259,1.3301;-.619,2.0695,1.6503;.4599,2.4815,2.5934;1.2569,2.3596,.5469;-1.2855,1.2474,1.923;-1.0975,2.8528,1.0563;.7131,3.5439,2.6494;.5495,1.9491,3.5441; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 14 12 12 1 1 14 12 1 1 1 12 1 1 1 1 12 12 12 1 1 1 1 1 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 2 0 0 1 1 2 0 1 1 1 0 1 1 1 1 0 0 0 1 1 1 1 1 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "67_a_2COOMe.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 1 1 1 1 2 3 3 3 5 5 6 6 9 10 11 11 11 15 15 15 19 19 20 20 21 21 21 22 25 26 26 26 30 30 30 35 35 35 36 36 36 37 37 2 19 34 35 3 4 5 6 7 10 8 9 15 11 12 13 14 16 17 18 20 25 22 30 22 23 25 24 26 27 28 29 31 32 33 36 37 38 37 39 40 41 42 2.4662 1.5117 1.216 1.5711 1.1041 1.0977 1.5081 1.5098 1.2017 1.3365 1.2043 1.3316 1.4185 1.4165 1.0956 1.0997 1.0996 1.0951 1.0992 1.0994 1.3906 1.3883 1.3769 1.4398 1.356 1.0861 1.3778 1.0861 1.4442 1.0974 1.1007 1.1001 1.1002 1.101 1.0973 1.5265 1.5187 1.0928 1.4911 1.0929 1.0933 1.0936 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 19 19 34 1 2 2 2 4 4 5 3 3 7 3 3 8 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 20 19 19 22 22 22 23 20 20 21 19 19 21 25 25 25 27 27 28 20 20 20 31 31 32 1 1 1 36 37 35 35 37 37 39 35 35 36 36 41 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 9 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 35 35 36 36 36 36 36 37 37 37 37 37 19 34 35 34 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 15 11 12 13 14 13 14 14 16 17 18 17 18 18 20 25 25 22 30 30 23 25 25 21 24 24 21 26 26 27 28 29 28 29 29 31 32 33 32 33 33 36 37 38 38 38 39 40 39 40 40 41 42 41 42 42 72.9109 106.8359 89.2542 115.6499 128.2547 115.9748 160.5675 108.5214 109.9946 106.6119 109.0662 107.529 114.9184 125.2104 111.2501 123.5351 123.7389 112.8046 123.4543 116.6201 116.4179 106.2213 110.6881 110.9292 110.1955 110.3005 108.5057 106.2106 110.6613 110.6384 110.3538 110.3108 108.6614 124.792 131.1482 104.025 110.4235 124.1777 125.3568 130.1804 107.7565 122.0625 107.4978 122.2787 130.2233 110.2969 125.0594 124.6432 108.6544 111.1256 110.3376 108.8099 108.6036 109.2564 110.8374 110.6616 108.9782 107.9186 109.1651 109.2493 117.242 118.189 120.7407 112.8646 113.7662 117.6009 117.6231 119.4264 117.5361 114.0576 117.9683 117.4458 117.9311 118.3385 114.1791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 34 35 2 2 34 34 35 35 2 2 2 19 19 19 34 34 34 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 8 6 6 6 5 5 5 1 1 25 25 1 1 20 20 19 19 30 30 19 19 19 22 22 22 23 23 25 25 22 22 23 23 19 19 19 21 21 21 1 1 38 38 1 1 38 38 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 9 9 9 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 35 35 35 35 35 35 35 35 36 36 36 36 2 2 2 19 19 19 19 19 19 35 35 35 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 9 9 15 15 15 11 11 11 20 20 20 20 25 25 25 25 22 22 22 22 30 30 30 30 30 30 22 22 22 22 25 25 25 25 26 26 26 26 26 26 36 36 36 36 37 37 37 37 37 37 37 37 3 3 3 20 25 20 25 20 25 36 37 38 36 37 38 36 37 38 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 15 15 16 17 18 12 13 14 22 30 22 30 21 26 21 26 21 24 21 24 31 32 33 31 32 33 20 24 20 24 19 26 19 26 27 28 29 27 28 29 39 40 39 40 41 42 41 42 41 42 41 42 -158.1826 89.4765 -27.504 -98.242 79.2555 2.6238 -179.8787 -173.1873 4.3102 68.6286 135.7835 -75.9262 136.0153 -156.8298 -8.5395 -39.7842 27.3706 175.6609 154.9596 -85.7985 39.4017 -143.8217 35.4363 -24.9132 154.3448 95.8804 -84.8615 62.5229 -117.9958 -53.7003 125.781 -175.3328 4.1484 177.2906 -3.4366 -179.7647 -0.2817 -177.5072 -57.7221 62.772 179.312 -61.072 59.4364 177.9071 0.1562 -0.1508 -177.9018 -177.7886 2.4633 0.0933 -179.6548 0.1545 -179.9807 177.8731 -2.2621 -61.1405 58.5527 178.7037 121.444 -118.8628 1.2883 179.6271 -0.2233 -0.0911 -179.9414 -0.003 179.7464 -179.7489 0.0005 175.7458 -64.5669 56.7841 -3.967 115.7203 -122.9287 -1.9573 -144.4025 145.2949 2.8497 145.4862 2.513 -4.9349 -147.9081 -144.8325 -0.4776 0.4451 144.8 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00119 0.00184 0.00192 0.00195 0.00223 0.00242 0.00335 0.00404 0.00512 0.00646 0.00912 0.01003 0.01128 0.01166 0.01416 0.01553 0.01652 0.01783 0.01863 0.02073 0.02156 0.02675 0.02771 0.03130 0.03239 0.03454 0.03586 0.04299 0.04452 0.04674 0.05148 0.05321 0.05735 0.05948 0.05966 0.06023 0.06047 0.06353 0.06418 0.07516 0.08170 0.08203 0.08383 0.08437 0.08732 0.09657 0.10068 0.10288 0.10698 0.13274 0.13321 0.13398 0.13404 0.13551 0.15070 0.15267 0.15806 0.17484 0.17708 0.17812 0.18374 0.18908 0.18956 0.18975 0.19066 0.19085 0.20715 0.20897 0.21645 0.21946 0.22432 0.23307 0.24529 0.25031 0.25322 0.25370 0.25533 0.26941 0.27206 0.27656 0.29151 0.29666 0.31353 0.33830 0.34091 0.34240 0.34317 0.34521 0.34547 0.34622 0.34743 0.35142 0.35215 0.35251 0.35510 0.35533 0.35663 0.35708 0.35795 0.35957 0.36022 0.36534 0.37220 0.37775 0.38161 0.38306 0.39145 0.40062 0.40236 0.40403 0.42208 0.44146 0.46017 0.49018 0.49866 0.51615 0.56369 0.93062 0.94952 Angle between quadratic step and forces= 72.32 degrees. 1 2 0.00053557 0.00000028 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 4.66048 2.85669 2.29799 2.96899 2.08650 2.07440 2.84988 2.85319 2.27089 2.52567 2.27577 2.51645 2.68065 2.67676 2.07032 2.07812 2.07793 2.06953 2.07720 2.07747 2.62785 2.62349 2.60204 2.72091 2.56245 2.05248 2.60358 2.05250 2.72912 2.07370 2.07999 2.07885 2.07912 2.08068 2.07368 2.88468 2.86985 2.06516 2.81778 2.06522 2.06611 2.06653 2.06602 1.27254 1.86464 1.55778 2.01847 2.23847 2.02414 2.80243 1.89406 1.91977 1.86073 1.90356 1.87674 2.00570 2.18533 1.94168 2.15609 2.15965 1.96881 2.15468 2.03541 2.03188 1.85391 1.93187 1.93608 1.92328 1.92511 1.89378 1.85372 1.93140 1.93100 1.92604 1.92529 1.89650 2.17803 2.28897 1.81558 1.92725 2.16731 2.18789 2.27208 1.88071 2.13039 1.87619 2.13417 2.27283 1.92504 2.18270 2.17543 1.89638 1.93951 1.92575 1.89909 1.89549 1.90688 1.93448 1.93141 1.90203 1.88353 1.90529 1.90676 2.04626 2.06279 2.10732 1.96986 1.98559 2.05252 2.05291 2.08438 2.05139 1.99068 2.05894 2.04982 2.05829 2.06540 1.99280 -2.76081 1.56166 -0.48004 -1.71465 1.38327 0.04579 -3.13948 -3.02269 0.07523 1.19780 2.36987 -1.32516 2.37391 -2.73720 -0.14904 -0.69437 0.47771 3.06586 2.70456 -1.49747 0.68769 -2.51016 0.61848 -0.43482 2.69383 1.67343 -1.48111 1.09123 -2.05942 -0.93725 2.19529 -3.06014 0.07240 3.09430 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6.655926 6.305192 7.072626 7.549305 5.353591 5.791126 4.470745 6.171205 4.864172 6.086106 6.779148 7.116163 7.530469 8.138316 5.431875 5.036046 6.015375 4.794976 4.382965 6.494347 6.160217 6.358283 7.584080 3.933572 2.249425 2.224151 1.093558 2.473624 3.129876 2.508810 0.000000 2.796099 4.675400 5.472777 6.410540 5.850554 5.407093 7.024324 5.631506 5.590671 4.960540 5.744181 5.216676 6.367724 6.522199 6.038340 6.394194 5.399925 6.965234 4.252569 5.192764 6.439465 6.422198 7.364511 7.333745 5.229859 5.335465 6.405635 5.238865 4.832508 5.236919 4.757016 5.047073 6.312007 2.602026 2.243241 2.228527 1.093290 3.106801 2.547031 3.117431 1.835905 0.000000 C13H22BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.96109999999993 AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:1.2803,.4227,1.4529;-.0431,-.3568,-.4767;-.9005,-.5234,-1.1521;-.517,-.6987,-2.1656;-1.6817,-1.7334,-.7049;-1.6854,.7661,-1.1796;-2.2158,-2.5227,-1.4369;-1.2433,1.8096,-1.5869;-2.9253,.6256,-.7148;-1.697,-1.8347,.6277;-2.4529,-2.903,1.1698;-2.3405,-2.8362,2.2576;-3.5126,-2.8097,.8912;-2.0805,-3.8717,.8066;-3.7375,1.7886,-.7089;-4.6907,1.4936,-.2576;-3.2664,2.5877,-.1193;-3.8974,2.1547,-1.7331;2.2539,.1398,.3317;2.9934,-1.0304,.1992;3.5058,.1928,-1.5611;3.749,-.9937,-.9513;3.9085,.6025,-2.4829;4.4005,-1.8121,-1.2437;2.5997,.8848,-.7876;2.0902,2.1999,-1.0987;2.5968,2.5685,-1.9996;1.0063,2.1708,-1.2879;2.2956,2.8951,-.2713;2.927,-2.1374,1.1175;3.2383,-1.8282,2.1264;1.8988,-2.5256,1.1843;3.5925,-2.9349,.7637;1.1973,-.4382,2.3078;.3007,1.6414,1.6063;-1.1245,1.3393,2.0622;-.1773,2.0065,3.0008;.3565,2.4925,.923;-1.3931,.2924,2.2243;-1.9307,1.9462,1.6413;-.3398,3.0641,3.2268;.2195,1.4256,3.8377; 0.3947276 0.2453033 0.2187703 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= 410 410 410 410 410 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -942.871736691114 -942.871736691 1 0.7569 9.333367641421e+02 -5.504289793026e+03 1.973586428246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517410 LenY= 1572348869 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. 0.7569 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12699 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.75D-14 1.00D-09 XBig12= 1.47D+02 3.36D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.75D-14 1.00D-09 XBig12= 1.83D+01 6.26D-01. 126 vectors produced by pass 2 Test12= 4.75D-14 1.00D-09 XBig12= 4.51D-01 9.16D-02. 126 vectors produced by pass 3 Test12= 4.75D-14 1.00D-09 XBig12= 7.69D-03 1.76D-02. 126 vectors produced by pass 4 Test12= 4.75D-14 1.00D-09 XBig12= 8.20D-05 1.28D-03. 126 vectors produced by pass 5 Test12= 4.75D-14 1.00D-09 XBig12= 7.28D-07 7.07D-05. 126 vectors produced by pass 6 Test12= 4.75D-14 1.00D-09 XBig12= 6.49D-09 6.70D-06. 67 vectors produced by pass 7 Test12= 4.75D-14 1.00D-09 XBig12= 5.55D-11 6.95D-07. 4 vectors produced by pass 8 Test12= 4.75D-14 1.00D-09 XBig12= 4.24D-13 3.83D-08. 3 vectors produced by pass 9 Test12= 4.75D-14 1.00D-09 XBig12= 5.41D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 956 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.067 -15.734 176.481 -26.732 -0.988 176.769 184.103 -6.495 192.327 -19.704 -4.566 193.083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H C H C C O O O O C H H H C H H H C N C C H H N C H H H C H H H H C C C H H H H H 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 1 13 13 13 1 1 1 1 1 0.03799 -0.00132 0.01590 -0.00029 -0.00106 -0.00070 0.00107 0.00154 0.00153 0.00191 -0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00004 0.00004 -0.01944 0.06371 -0.00497 -0.00454 -0.00052 -0.00054 0.06492 -0.00895 0.00013 0.00355 0.00314 -0.00914 0.00309 0.00304 0.00005 -0.00549 -0.02292 0.02746 0.01905 0.00029 -0.00050 0.00055 0.00044 -0.00042 54.48816 -5.90762 17.87142 -1.31080 -1.19526 -0.78788 -0.65154 -0.93390 -0.92670 -1.15501 -0.00135 0.04315 -0.00224 0.03902 -0.05677 0.00528 0.19766 0.18839 -21.85425 20.58403 -5.59077 -5.10119 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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 17.8107 25.4557 32.8222 37.8027 54.1527 56.4107 68.6947 83.1676 87.1296 94.8572 113.8591 125.2358 129.2306 135.1820 146.7637 172.0883 192.2486 196.1189 216.6143 237.3727 258.8732 265.9374 284.4924 306.3076 312.3370 341.0872 372.7242 396.3310 426.3945 497.5272 596.4736 598.8644 603.0907 611.3779 620.6410 702.1387 718.9596 730.0929 737.1772 789.3725 812.4490 819.5683 832.4163 842.4807 875.1279 881.9446 888.3592 911.8399 960.1585 988.3105 1020.3010 1053.9044 1065.5655 1076.1785 1088.1330 1105.4624 1105.8306 1113.2901 1125.2536 1126.0087 1147.6260 1149.6077 1157.0139 1181.7140 1184.4968 1188.1857 1207.7115 1215.4581 1218.1610 1228.2343 1267.7903 1275.6410 1298.4401 1351.9105 1373.8032 1380.7655 1384.0670 1423.8195 1434.3007 1446.8583 1451.5286 1455.9730 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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) 0 2-A -942.8717367 0.756889 0. 0.750037 2.251E-9 2.282E-6 0.3513236 0.3747884 -942.4969483 -942.4960041 -942.5772501 2.6887688,4.3210296,-7.0097984,-9.5515478,-8.3492318,-6.383754 C01 [X(C13H22B1N2O4)] 0.4393781 -0.5159518 -0.1298145 0.0759395 -0.2045464 -0.2788232 -0.3127032 0.6159538 0.0918182 -0.1310424 -0.0895993 0.1472705 0.252682 -0.0624329 0.1383422 0.0002655 0.0324466 0.0152667 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-0.2274001 -0.2710833 0.3518416 0.3079094 0.2630442 -0.3862674 -0.1572053 0.22253 -0.1784311 -0.1951584 -0.1465469 -0.0083658 -0.0353638 0.0077644 0.0627207 -0.0250307 -0.205917 0.191349 0.1500427 0.1844606 -0.1991359 -0.1382733 0.0179662 0.0020688 -0.1386455 -0.0738949 -0.0443839 -0.0341684 0.0320908 0.0004438 0.0428773 -0.0031274 -0.0522889 0.056017 0.0648323 0.052271 -0.0290668 -0.0265427 -0.0181644 -0.0146227 -0.0642026 0.0277557 0.0566767 0.0143668 0.0502623 0.0750314 -0.0821683 0.0827442 -0.0120831 0.1002231 -0.0606688 0.0599194 -0.0247057 0.0430984 0.0165779 0.0433497 -0.0070605 -0.0063952 -0.0277534 -0.1405523 -0.0836025 0.0105773 -0.0423737 -0.0075121 0.0672412 -0.0208553 -0.0445768 -0.0143988 0.021041 0.0809409 -0.0280153 -0.0055991 -0.0860828 179.3823051|-20.3757069|192.4570306|-21.5987034|5.4276894|171.4774252 0.000002112 -0.000000795 -0.000000314 0.000003565 0.000001691 -0.000001617 -0.000000890 0.000001516 0.000002563 -0.000000192 -0.000000390 -0.000000946 0.000000734 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AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:1.2631,.2208,1.4652;-.1499,-.3238,-.4813;-.9647,-.2688,-1.2245;-.6248,-.7498,-2.1508;-2.1818,-.9957,-.71;-1.1777,1.1956,-1.524;-2.941,-1.639,-1.3837;-.3395,1.9063,-2.0166;-2.3972,1.6176,-1.1954;-2.3101,-.85,.6124;-3.4536,-1.441,1.2035;-3.3851,-1.2333,2.2771;-4.3743,-1.0041,.7903;-3.4716,-2.5259,1.0253;-2.6867,2.9831,-1.4478;-3.7028,3.1539,-1.0767;-1.9735,3.6343,-.9229;-2.6326,3.1981,-2.5246;2.1086,-.5999,.5182;2.3356,-1.9665,.6386;3.3845,-1.3548,-1.2008;3.108,-2.4193,-.4076;3.9666,-1.2951,-2.1158;3.4013,-3.4606,-.5038;2.781,-.2482,-.6444;2.8467,1.0859,-1.1935;3.5069,1.0726,-2.07;1.8508,1.4363,-1.5046;3.2619,1.7845,-.452;1.7889,-2.788,1.6871;2.1396,-2.4488,2.6732;.6889,-2.7406,1.6841;2.1067,-3.8264,1.5293;.8013,-.3817,2.4152;.8334,1.7259,1.3301;-.619,2.0695,1.6503;.4599,2.4815,2.5934;1.2569,2.3596,.5469;-1.2855,1.2474,1.923;-1.0975,2.8528,1.0563;.7131,3.5439,2.6494;.5495,1.9491,3.5441; Gaussian 16 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C13H22BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.96109999999993 AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:1.2631,.2208,1.4652;-.1499,-.3238,-.4813;-.9647,-.2688,-1.2245;-.6248,-.7498,-2.1508;-2.1818,-.9957,-.71;-1.1777,1.1956,-1.524;-2.941,-1.639,-1.3837;-.3395,1.9063,-2.0166;-2.3972,1.6176,-1.1954;-2.3101,-.85,.6124;-3.4536,-1.441,1.2035;-3.3851,-1.2333,2.2771;-4.3743,-1.0041,.7903;-3.4716,-2.5259,1.0253;-2.6867,2.9831,-1.4478;-3.7028,3.1539,-1.0767;-1.9735,3.6343,-.9229;-2.6326,3.1981,-2.5246;2.1086,-.5999,.5182;2.3356,-1.9665,.6386;3.3845,-1.3548,-1.2008;3.108,-2.4193,-.4076;3.9666,-1.2951,-2.1158;3.4013,-3.4606,-.5038;2.781,-.2482,-.6444;2.8467,1.0859,-1.1935;3.5069,1.0726,-2.07;1.8508,1.4363,-1.5046;3.2619,1.7845,-.452;1.7889,-2.788,1.6871;2.1396,-2.4488,2.6732;.6889,-2.7406,1.6841;2.1067,-3.8264,1.5293;.8013,-.3817,2.4152;.8334,1.7259,1.3301;-.619,2.0695,1.6503;.4599,2.4815,2.5934;1.2569,2.3596,.5469;-1.2855,1.2474,1.923;-1.0975,2.8528,1.0563;.7131,3.5439,2.6494;.5495,1.9491,3.5441; chk=67_a_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 14 12 12 1 1 14 12 1 1 1 12 1 1 1 1 12 12 12 1 1 1 1 1 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 2 0 0 1 1 2 0 1 1 1 0 1 1 1 1 0 0 0 1 1 1 1 1 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "67_a_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1050 A 928 A 928 1394 1050 76 75 1654.5293831736 42 42 42 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 -0.0345192274 0.000000 2.466220 0.000000 3.526636 1.104130 0.000000 4.193054 1.787215 1.097728 0.000000 4.251873 2.152246 1.508091 2.135626 0.000000 3.980343 2.109955 1.509841 2.117311 2.544143 0.000000 5.408252 3.214636 2.410036 2.596919 1.201702 3.341198 0.000000 4.187221 2.714128 2.397855 2.674734 3.677371 1.204287 4.442658 0.000000 4.735781 3.054331 2.368853 3.107850 2.666710 1.331648 3.307016 2.234218 0.000000 3.826384 2.477744 2.349835 3.238152 1.336529 3.167147 2.237182 4.288580 3.060154 0.000000 5.007673 3.873115 3.669299 4.442062 2.340370 4.423915 2.644989 5.592097 4.028152 1.416482 0.000000 4.937454 4.347626 4.364512 5.240156 3.229038 5.021973 3.709872 6.129296 4.600163 2.018340 1.095566 0.000000 5.808222 4.463735 4.028054 4.772218 2.656692 4.518083 2.680302 5.712160 3.837350 2.077585 1.099696 1.800400 0.000000 5.491311 4.260553 4.054628 4.620236 2.648795 5.060662 2.621350 6.221535 4.822268 2.080453 1.099593 1.801466 1.784949 0.000000 5.631834 4.278443 3.686536 4.322087 4.078053 2.340589 4.629532 2.644305 1.418539 4.367957 5.214497 5.669291 4.873928 6.089479 0.000000 6.302783 5.007165 4.385679 5.085932 4.434765 3.226673 4.862724 3.708315 2.019650 4.563308 5.135652 5.531400 4.607116 6.060691 1.095148 0.000000 5.275493 4.380272 4.042660 4.748370 4.639568 2.634775 5.381046 2.617648 2.078666 4.751732 5.698336 5.993794 5.496664 6.632309 1.099205 1.801387 0.000000 6.321339 4.768858 4.061000 4.444839 4.591730 2.669817 4.979342 2.680432 2.078500 5.131423 6.007869 6.577196 5.628562 6.787467 1.099352 1.801038 1.786099 0.000000 1.511695 2.485228 3.548484 3.823283 4.480251 4.265444 5.495030 4.324332 5.306205 4.426753 5.667020 5.803022 6.501170 5.924943 6.300674 7.099819 6.055471 6.794265 0.000000 2.572543 3.182901 4.152741 4.245602 4.813332 5.197985 5.660346 5.404221 6.213608 4.778064 5.840399 5.995699 6.780274 5.846864 7.353657 8.100861 7.237136 7.833389 1.390600 0.000000 3.753688 3.751370 4.482786 4.164468 5.599404 5.236629 6.334491 5.016862 6.500992 5.997525 7.248951 7.611609 8.017849 7.302882 7.465808 8.400816 7.326423 7.660702 2.269926 2.203958 0.000000 3.725714 3.874404 4.677501 4.445233 5.486383 5.716737 6.176768 5.760706 6.872012 5.732270 6.826971 7.125581 7.708620 6.734651 7.990463 8.825867 7.920450 8.306102 2.272899 1.376938 1.355988 0.000000 4.736081 4.534386 5.115193 4.623736 6.314137 5.746051 6.954733 5.366719 7.058927 6.858371 8.130060 8.564300 8.837420 8.167423 7.938262 8.927099 7.810694 7.994048 3.297471 3.270663 1.086128 2.217846 0.000000 4.690599 4.738331 5.456106 5.125507 6.106518 6.609718 6.657139 6.714674 7.738820 6.378195 7.347350 7.664788 8.256473 7.102693 8.915018 9.723633 8.910806 9.210323 3.301431 2.161714 2.218233 1.086137 2.758149 0.000000 2.640923 2.936440 3.790404 3.757664 5.019187 4.304582 5.934785 4.032727 5.531589 5.278300 6.611159 6.893856 7.336729 6.860750 6.401813 7.334941 6.144674 6.687232 1.388293 2.190171 1.377756 2.208263 2.160234 3.274750 0.000000 3.213267 3.387380 4.045148 4.041945 5.463769 4.039444 6.399882 3.391603 5.270804 5.796655 7.198942 7.500552 7.774726 7.608453 5.855201 6.869283 5.459163 6.021301 2.513253 3.596500 2.499218 3.601667 2.788170 4.631834 1.444190 0.000000 4.272906 4.224439 4.744395 4.516400 6.203892 4.717863 7.028383 3.936099 5.993321 6.687898 8.092088 8.468310 8.637499 8.439671 6.511376 7.569566 6.157355 6.512865 3.383903 4.236042 2.581194 3.887876 2.412345 4.797271 2.074535 1.097355 0.000000 3.262342 2.854475 3.303497 3.365261 4.775768 3.038083 5.695008 2.297955 4.263073 5.198227 6.614343 6.988701 7.069219 7.101197 4.794255 5.828879 4.449137 4.923897 2.881726 4.050642 3.199204 4.201172 3.508695 5.233154 2.107845 1.100682 1.787337 0.000000 3.180601 4.010760 4.762021 4.941089 6.117971 4.604964 7.145876 3.928498 5.710131 6.254593 7.631651 7.793365 8.223773 8.130252 6.149343 7.125511 5.572526 6.406137 2.820726 4.014643 3.229647 4.206791 3.570533 5.247204 2.097662 1.100079 1.784540 1.794529 0.000000 3.062435 3.812281 4.733453 4.970875 4.972371 5.914448 5.755139 6.347008 6.726164 4.659655 5.434295 5.434589 6.478503 5.308373 7.947637 8.550079 7.887568 8.551084 2.501296 1.439843 3.597172 2.502719 4.629559 2.802185 3.587548 4.942039 5.654288 5.294884 5.258632 0.000000 3.058473 4.439473 5.438834 5.813751 5.677327 6.473235 6.551864 6.863527 7.216958 5.157821 5.870222 5.670673 6.932774 5.848671 8.353607 8.921142 8.176440 9.037625 2.839632 2.100155 4.213535 3.229478 5.253846 3.564924 4.032390 5.286321 6.063574 5.712421 5.380256 1.100221 0.000000 3.024487 3.351687 4.159777 4.516164 4.125162 5.410151 4.878610 6.028864 6.067067 3.703610 4.368030 4.384103 5.426756 4.217720 7.346089 7.852037 7.384058 8.000842 2.820964 2.098621 4.184413 3.214141 5.222257 3.558468 4.001359 5.251573 6.047697 5.381904 5.626726 1.101046 1.779943 0.000000 4.134671 4.626376 5.447281 5.519934 5.605192 6.732765 6.224893 7.170900 7.572711 5.404406 6.059101 6.119029 7.107344 5.749959 8.843638 9.448090 8.850052 9.393519 3.381254 2.074844 3.898049 2.595012 4.811767 2.437881 4.240625 5.664958 6.238198 6.080003 6.061533 1.097345 1.790911 1.792519 0.000000 1.216044 3.049301 4.047073 4.797701 4.363777 4.682069 5.478791 5.116442 5.221495 3.626288 4.549061 4.274283 5.460201 4.978608 6.197705 6.706804 5.913608 7.000588 2.314189 2.832395 4.549205 4.176238 5.602112 4.976014 3.646697 4.400063 5.436195 4.446559 4.355240 2.701105 2.476040 2.472193 3.788812 0.000000 1.571120 2.906852 3.706534 4.513591 4.545438 3.531569 5.738802 3.550938 4.102070 4.127007 5.331432 5.239227 5.904636 6.058398 4.657160 5.330084 4.073924 5.388820 2.773934 4.045885 4.733295 5.037470 5.551368 6.071058 3.404264 3.291135 4.374322 3.025644 3.012765 4.627768 4.575887 4.482919 5.699967 2.370808 0.000000 2.644676 3.239069 3.721756 4.732520 4.172337 3.339476 5.324400 3.681196 3.385866 3.529874 4.534052 4.353376 4.928288 5.444717 3.835183 4.257061 3.302217 4.770540 3.980842 5.103226 5.990183 6.186650 6.821422 7.168356 4.711429 4.589785 5.644235 4.056400 4.422956 5.421683 5.391806 4.984857 6.496591 2.934387 1.526508 0.000000 2.651214 4.206631 4.916325 5.841713 5.475598 4.613955 6.660498 4.714069 4.823335 4.764062 5.712577 5.355733 6.226557 6.556677 5.146323 5.590223 4.428860 6.022545 4.064446 5.208160 6.137270 6.327410 6.981138 7.318039 4.829316 4.688838 5.745962 4.452037 4.196600 5.509615 5.209256 5.305689 6.605645 2.889019 1.518658 1.491104 0.000000 2.327658 3.199531 3.870649 4.526200 4.966128 3.401585 6.110487 3.053804 4.115652 4.798854 6.088065 6.119659 6.563831 6.815820 4.463182 5.278841 3.771045 5.026454 3.079722 4.459529 4.623578 5.212980 5.271537 6.291053 3.246957 2.679318 3.683294 2.326738 2.312677 5.299155 5.331165 5.256262 6.320921 3.348597 1.092838 2.195658 2.199615 0.000000 2.785446 3.088526 3.508360 4.584926 3.573170 3.449131 4.691091 4.104882 3.331309 2.677031 3.527848 3.269139 3.986562 4.452253 4.042166 4.298489 3.777569 5.039987 4.111666 5.009146 6.191770 6.178920 7.096518 7.072551 5.036345 5.178220 6.240300 4.649802 5.158287 5.078573 5.094719 4.456388 6.115989 2.692716 2.251763 1.092867 2.240310 3.097518 0.000000 3.559086 3.654128 3.868322 4.846376 4.371061 3.067677 5.433952 3.303490 2.878357 3.921451 4.899945 4.839349 5.067878 5.879405 2.968704 3.380561 2.301138 3.911317 4.742310 5.931830 6.548744 6.901007 7.274060 7.907737 5.248929 4.872399 5.843183 4.154135 4.735023 6.367717 6.418767 5.905214 7.423092 3.989239 2.252395 1.093340 2.219497 2.458854 1.834105 0.000000 3.570421 5.050281 5.688493 6.577821 6.346183 5.148514 7.515371 5.055851 5.307292 5.709238 6.655926 6.305192 7.072626 7.549305 5.353591 5.791126 4.470745 6.171205 4.864172 6.086106 6.779148 7.116163 7.530469 8.138316 5.431875 5.036046 6.015375 4.794976 4.382965 6.494347 6.160217 6.358283 7.584080 3.933572 2.249425 2.224151 1.093558 2.473624 3.129876 2.508810 0.000000 2.796099 4.675400 5.472777 6.410540 5.850554 5.407093 7.024324 5.631506 5.590671 4.960540 5.744181 5.216676 6.367724 6.522199 6.038340 6.394194 5.399925 6.965234 4.252569 5.192764 6.439465 6.422198 7.364511 7.333745 5.229859 5.335465 6.405635 5.238865 4.832508 5.236919 4.757016 5.047073 6.312007 2.602026 2.243241 2.228527 1.093290 3.106801 2.547031 3.117431 1.835905 0.000000 C13H22BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.96109999999993 AuxInfo=1/0/N:26,30,36,37,21,22,35,19,1,25,20;11,15,3,5,6,7,8,10,9/E:(1,2)(3,4)(5,6)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,8.3;4.3,5.3,6.1,7.1/rA:42nBHCHC3C3O1O1OOCHHHCHHHC3NC3C3HHNCHHHCHHHHCCCHHHHH/rB:;s2;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s19;;s20s21;s21;s22;s19s21;s25;s26;s26;s26;s20;s30;s30;s30;s1;s1;s35;s35s36;s35;s36;s36;s37;s37;/rC:1.2803,.4227,1.4529;-.0431,-.3568,-.4767;-.9005,-.5234,-1.1521;-.517,-.6987,-2.1656;-1.6817,-1.7334,-.7049;-1.6854,.7661,-1.1796;-2.2158,-2.5227,-1.4369;-1.2433,1.8096,-1.5869;-2.9253,.6256,-.7148;-1.697,-1.8347,.6277;-2.4529,-2.903,1.1698;-2.3405,-2.8362,2.2576;-3.5126,-2.8097,.8912;-2.0805,-3.8717,.8066;-3.7375,1.7886,-.7089;-4.6907,1.4936,-.2576;-3.2664,2.5877,-.1193;-3.8974,2.1547,-1.7331;2.2539,.1398,.3317;2.9934,-1.0304,.1992;3.5058,.1928,-1.5611;3.749,-.9937,-.9513;3.9085,.6025,-2.4829;4.4005,-1.8121,-1.2437;2.5997,.8848,-.7876;2.0902,2.1999,-1.0987;2.5968,2.5685,-1.9996;1.0063,2.1708,-1.2879;2.2956,2.8951,-.2713;2.927,-2.1374,1.1175;3.2383,-1.8282,2.1264;1.8988,-2.5256,1.1843;3.5925,-2.9349,.7637;1.1973,-.4382,2.3078;.3007,1.6414,1.6063;-1.1245,1.3393,2.0622;-.1773,2.0065,3.0008;.3565,2.4925,.923;-1.3931,.2924,2.2243;-1.9307,1.9462,1.6413;-.3398,3.0641,3.2268;.2195,1.4256,3.8377; 0.3947276 0.2453033 0.2187703 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= 1045 1045 1045 1045 1045 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -943.427550059250 -943.666558750306 -0.239008691056 -943.913951972656 -0.247393222351 -943.914288343028 -0.000336370372 -943.914356444647 -0.000068101619 -943.914378125931 -0.000021681284 -943.914379209231 -0.000001083300 -943.914379461401 -0.000000252170 -943.914379486709 -0.000000025308 -943.914379494073 -0.000000007364 -943.914379495971 -0.000000001898 -943.914379496594 -0.000000000623 -943.914379496792 -0.000000000198 -943.914379496852 -0.000000000060 -943.914379497 14 0.7574 9.390637271858e+02 -5.511770668812e+03 1.974297698183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570636386 LenY= 1569532836 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. 0.7574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 B H C H C C O O O O C H H H C H H H C N C C H H N C H H H C H H H H C C C H H H H H 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 1 13 13 13 1 1 1 1 1 0.00617 -0.00152 0.01203 -0.00031 -0.00078 -0.00064 0.00072 0.00092 0.00113 0.00176 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 0.00005 -0.02533 0.02873 -0.00571 -0.00564 -0.00057 -0.00057 0.02941 -0.00595 0.00013 0.00361 0.00315 -0.00620 0.00305 0.00303 0.00005 -0.00598 -0.01630 0.02099 0.01438 0.00029 -0.00052 0.00066 0.00051 -0.00043 8.84722 -6.78081 13.52719 -1.36366 -0.88089 -0.72050 -0.43663 -0.55662 -0.68559 -1.06497 -0.00568 0.02991 0.00020 0.02759 -0.05302 0.00223 0.21758 0.20220 -28.47870 9.28319 -6.41765 -6.34301 -2.55594 -2.54727 9.50409 -6.68814 0.59077 16.14852 14.10075 -6.96670 13.63274 13.52616 0.22915 -26.73429 -18.32843 23.59750 16.16477 1.27983 -2.30781 2.96641 2.29003 -1.92222 3.15691 -2.41956 4.82684 -0.48659 -0.31432 -0.25709 -0.15580 -0.19862 -0.24464 -0.38001 -0.00203 0.01067 0.00007 0.00985 -0.01892 0.00079 0.07764 0.07215 -10.16191 3.31247 -2.28998 -2.26334 -0.91202 -0.90893 3.39130 -2.38649 0.21080 5.76219 5.03150 -2.48589 4.86450 4.82647 0.08177 -9.53946 -6.54004 8.42017 5.76799 0.45668 -0.82348 1.05849 0.81714 -0.68589 2.95111 -2.26183 4.51218 -0.45487 -0.29383 -0.24033 -0.14565 -0.18567 -0.22869 -0.35523 -0.00190 0.00998 0.00007 0.00920 -0.01768 0.00074 0.07258 0.06745 -9.49947 3.09654 -2.14070 -2.11580 -0.85257 -0.84968 3.17022 -2.23092 0.19706 5.38657 4.70350 -2.32384 4.54739 4.51184 0.07644 -8.91760 -6.11371 7.87128 5.39199 0.42691 -0.76980 0.98949 0.76387 -0.64118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.059261 0.007479 0.012209 0.000399 0.000901 0.001101 -0.000938 -0.003226 -0.001042 0.002495 0.000730 0.000596 0.000711 0.000282 0.000852 0.000877 0.000951 0.000609 0.054454 0.187140 0.008847 0.010820 -0.001332 0.000711 0.170246 -0.003726 -0.003467 -0.001401 -0.004165 -0.003708 -0.002629 -0.003770 -0.002276 -0.008548 0.000820 0.016705 0.011779 -0.000544 0.003312 0.003235 -0.001547 -0.001742 -0.042096 -0.011770 -0.013271 -0.002966 0.000129 -0.002175 0.004618 -0.004030 -0.002932 -0.001057 0.000153 0.000056 -0.000123 0.000455 -0.000375 -0.000446 -0.000385 -0.000351 -0.039188 -0.133937 -0.008622 -0.008889 -0.002486 0.001495 -0.123941 0.004967 0.002907 0.001611 0.006869 0.004947 0.001785 0.006947 0.005552 -0.001484 -0.000718 -0.021892 -0.017203 0.003302 -0.000478 -0.001588 0.002621 -0.002839 -0.017164 0.004291 0.001062 0.002567 -0.001030 0.001073 -0.003680 0.007256 0.003974 -0.001438 -0.000883 -0.000651 -0.000588 -0.000737 -0.000477 -0.000431 -0.000566 -0.000258 -0.015266 -0.053203 -0.000225 -0.001930 0.003817 -0.002205 -0.046305 -0.001241 0.000559 -0.000210 -0.002704 -0.001239 0.000844 -0.003177 -0.003276 0.010032 -0.000101 0.005187 0.005424 -0.002758 -0.002834 -0.001648 -0.001074 0.004582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.117587 0.005123 0.004842 0.000708 0.001385 -0.000383 -0.003317 -0.001292 -0.000369 0.003601 0.001263 0.001130 0.000785 0.001072 -0.000583 -0.000268 -0.000860 -0.000436 0.076096 0.220360 0.012540 0.012126 0.001687 -0.003989 0.233708 -0.003310 0.000392 -0.003798 -0.000294 -0.002956 -0.003716 0.000143 -0.003278 0.011798 -0.000678 -0.009016 -0.007862 -0.004555 0.001488 -0.003755 -0.001693 -0.001846 0.125638 0.016894 0.019622 0.002053 0.001248 0.002807 0.001365 0.000170 0.001166 0.001876 -0.000180 -0.000574 -0.000065 -0.000045 0.000432 0.000238 0.000463 0.000510 0.086570 0.293537 0.012090 0.012105 -0.003319 -0.001894 0.290847 -0.000562 -0.000041 0.001763 -0.001068 -0.000053 0.001630 -0.001528 0.000975 0.002476 -0.001345 -0.034872 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3.37565 3.38374 3.39217 3.39654 3.40384 3.41208 3.42293 3.42439 3.43343 3.43988 3.44888 3.45233 3.45631 3.46582 3.46725 3.47068 3.47662 3.48308 3.49097 3.49349 3.50300 3.51273 3.52014 3.52893 3.53452 3.54438 3.55004 3.55167 3.55726 3.56055 3.56818 3.57022 3.57459 3.57908 3.59480 3.59746 3.60670 3.61194 3.62243 3.63027 3.63558 3.64966 3.65555 3.66244 3.66865 3.67889 3.68502 3.69460 3.69690 3.70339 3.71053 3.71337 3.72171 3.72590 3.73787 3.74041 3.74286 3.74647 3.75477 3.76274 3.77511 3.78682 3.79872 3.80459 3.80911 3.81627 3.81885 3.83137 3.83595 3.84014 3.85194 3.86210 3.86686 3.87674 3.88763 3.88948 3.89640 3.90437 3.90987 3.91173 3.91766 3.92378 3.92663 3.93169 3.95176 3.95303 3.96211 3.97210 3.97454 3.98120 3.98382 3.99581 3.99999 4.00434 4.01921 4.02361 4.02677 4.03448 4.04526 4.04793 4.05188 4.05533 4.07074 4.07862 4.08385 4.09160 4.09351 4.09716 4.10680 4.10998 4.11903 4.12284 4.13096 4.13614 4.14199 4.15252 4.15879 4.16630 4.16874 4.17035 4.17537 4.17988 4.18710 4.19455 4.20543 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5.42849 5.43124 5.43844 5.44641 5.45201 5.45876 5.46868 5.47351 5.48501 5.49774 5.50142 5.50920 5.52363 5.52700 5.53225 5.54275 5.55689 5.56953 5.58705 5.58957 5.59804 5.60561 5.61226 5.61558 5.62082 5.62889 5.63513 5.64266 5.65889 5.66380 5.66697 5.67107 5.68082 5.68785 5.69378 5.72001 5.73012 5.74237 5.76345 5.77933 5.78671 5.81241 5.81998 5.83583 5.89283 5.89664 5.92797 5.93553 5.94422 5.94736 6.05320 6.06116 6.06307 6.07082 6.10018 6.14303 6.18488 6.20455 6.24497 6.27521 6.28701 6.29238 6.32147 6.33754 6.36406 6.38158 6.42083 6.48597 6.55004 6.56810 6.58994 6.65295 6.68102 6.73958 6.82554 6.83837 6.85071 6.86986 6.91607 6.94729 7.03085 7.04721 7.06238 7.07499 7.16220 7.17582 7.27684 7.29257 7.47130 7.49366 7.54583 7.57477 15.93289 22.97564 23.32248 23.39684 23.48919 23.50168 23.54867 23.55921 23.69557 23.70342 23.70913 23.75923 23.78585 23.84995 33.23881 33.32759 44.04357 44.11552 44.37836 44.42861 2-A. 1.6708 -0.6532 -0.4306 1.8449 -104.0963 -115.6513 -124.9067 -9.6142 -11.2361 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-09-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-943.9143795 S2=0.757358 S2-1=0. 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