Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 71 72 372 (5D, 7F) def2SVP 123 123 C1[X(C10H26BN3O2P)] C1[X(C10H26BN3O2P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 235.910661 0 2 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:-1.2137,.0755,-.1842;-1.9889,-1.0081,-1.2111;-.904,-.909,1.1622;-2.2721,1.2235,.4441;-.7262,-.334,2.4848;-1.2058,-.9728,3.2461;.3438,-.2414,2.7405;-1.1756,.6648,2.5353;-.0665,-2.0788,.9356;-.2646,-2.8285,1.7186;-.2956,-2.5304,-.0383;1.0093,-1.8223,.9515;-3.0031,-1.9409,-.7694;-2.9196,-2.1069,.3123;-4.0262,-1.5864,-.9963;-2.8648,-2.9135,-1.2727;-1.94,-.7925,-2.6445;-1.7994,-1.7548,-3.165;-2.8709,-.3327,-3.0261;-1.0962,-.1417,-2.9054;-2.2057,2.611,.0277;-1.2627,2.8103,-.495;-3.0358,2.8721,-.6544;-2.2649,3.2777,.9052;-3.5132,.8434,1.0869;-4.3717,.8795,.3901;-3.4421,-.1726,1.4968;-3.7302,1.5265,1.9256;.3751,.8139,-.9963;3.4443,1.5507,.964;4.8053,1.7292,.4261;5.0884,2.6376,-.1105;5.8218,.7016,.4405;5.4375,-.4208,1.1028;6.9206,.7969,-.0706;6.3891,-1.4609,1.149;7.3001,-1.1452,1.6804;5.9149,-2.2929,1.6844;6.6787,-1.7823,.1373;.491,1.9827,-1.1097;1.23,.0963,-1.3791;3.3066,1.2165,1.9711;2.5942,1.7553,.3473; /usr/local/CompChem/Gaussian/g16/g16 Output=4fos_COOMe_add1.log chk=4fos_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 12 16 16 12 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 30 31 31 33 33 34 36 36 36 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 40 41 31 42 43 32 33 34 35 36 37 38 39 43 1.6821 1.6965 1.6831 1.931 1.447 1.4503 1.4531 1.4564 1.4501 1.4484 1.1035 1.104 1.0964 1.102 1.0977 1.1061 1.0976 1.1063 1.1037 1.1031 1.1062 1.097 1.0964 1.1057 1.1037 1.1063 1.0979 1.1032 1.18 1.18 1.4743 1.07 1.07 1.0924 1.4455 1.3587 1.2156 1.4105 1.1009 1.0971 1.1003 2.5686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 40 31 31 42 30 30 32 31 31 34 33 34 34 34 37 37 38 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 30 30 30 31 31 31 33 33 33 34 36 36 36 36 36 36 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 40 41 41 42 43 43 32 33 33 34 35 35 36 37 38 39 38 39 39 43 101.232 112.1768 111.6412 102.3751 113.9197 114.4294 123.4997 119.4712 114.9082 121.0028 116.5903 112.8987 121.1022 121.7019 114.6951 110.2228 111.2557 110.6279 108.0604 108.5061 108.0728 109.4268 110.3954 111.7667 108.2346 108.8092 108.1238 110.1794 112.2751 109.9349 108.719 107.8586 107.7426 109.9366 111.9846 110.4414 107.8828 107.8931 108.5778 110.5043 111.6368 110.3201 107.9777 108.3779 107.9121 112.1413 110.6778 110.0837 108.3972 107.8145 107.5713 120.0 120.0 120.0 120.0 120.0 120.0 121.2787 124.0211 114.4403 113.1542 125.1574 121.6876 115.741 111.262 106.4731 111.2757 109.8531 108.0494 109.9286 86.4598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 30 30 43 43 40 40 5 5 -1 -2 175.816 estimate D2E/DX2|estimate D2E/DX2 184.5638 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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 3 3 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 41 42 42 43 43 31 42 30 30 32 32 31 35 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 30 30 30 30 30 30 31 31 31 31 33 33 34 34 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 40 40 31 31 31 31 40 40 33 33 33 33 34 34 36 36 36 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 40 41 40 41 40 41 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 43 43 32 33 32 33 29 29 34 35 34 35 36 36 37 38 39 43.2342 -154.1811 -65.2412 97.3435 164.8023 -32.613 -155.7584 60.2975 -39.8099 176.246 84.2811 -59.663 -109.6937 51.4139 142.5613 -56.3311 18.8105 179.9181 123.1598 -56.8402 -122.935 57.065 -5.6139 174.3861 -21.205 100.1293 -139.9454 175.4908 -63.1748 56.7504 139.6341 -100.4522 20.6882 -56.3384 63.5754 -175.2843 141.1173 -99.0283 21.1108 -73.7269 46.1276 166.2667 -157.1308 -38.1106 82.275 56.0751 175.0953 -64.5191 -14.7078 105.4806 -134.538 -177.0573 -56.8689 63.1125 -95.6172 25.5652 144.3531 66.6154 -172.2022 -53.4143 119.9987 -60.0013 -132.0624 54.1241 47.9376 -125.8759 110.3836 -65.1864 -5.1868 175.1335 -179.3804 0.9399 179.9353 -0.3725 62.0756 -178.2496 -58.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 389 A 372 A 619 389 1398.4845285170 43 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 63 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00117 0.00172 0.00214 0.00409 0.00423 0.00542 0.00720 0.00880 0.00927 0.00985 0.01109 0.01220 0.01435 0.01541 0.01577 0.01636 0.01776 0.02224 0.02319 0.02606 0.03612 0.03966 0.04866 0.06705 0.06938 0.07240 0.07342 0.07349 0.07387 0.07422 0.07469 0.07525 0.07559 0.07570 0.07650 0.07687 0.07754 0.08342 0.09719 0.10248 0.10655 0.11491 0.12845 0.13501 0.14299 0.15470 0.15762 0.15833 0.15851 0.15902 0.15947 0.15976 0.15989 0.16001 0.16004 0.16007 0.16026 0.16029 0.16060 0.16115 0.16151 0.16349 0.16462 0.16709 0.16821 0.17094 0.17296 0.17890 0.18557 0.19956 0.22195 0.22477 0.23757 0.24217 0.24985 0.25402 0.25662 0.26097 0.26184 0.26978 0.28359 0.30476 0.32293 0.32990 0.32996 0.33007 0.33054 0.33267 0.33278 0.33318 0.33328 0.33339 0.33351 0.33583 0.33590 0.33650 0.33805 0.33999 0.34104 0.34152 0.34282 0.34361 0.34586 0.34924 0.35803 0.37131 0.37900 0.38050 0.38323 0.38359 0.38736 0.38788 0.39498 0.39663 0.41922 0.42657 0.43984 0.52811 0.53932 0.60995 0.97447 2.25116 -8.80207098e-06 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 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 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 3.19423 3.22400 3.19482 3.51116 2.73685 2.73835 2.75005 2.75081 2.73855 2.73697 2.08683 2.08509 2.07312 2.08681 2.07315 2.08490 2.07223 2.09156 2.08608 2.08584 2.09144 2.07347 2.07335 2.09157 2.08567 2.09169 2.07233 2.08598 2.28520 2.28488 2.51942 2.06474 2.06524 2.06796 2.79827 2.52691 2.28643 2.67642 2.07826 2.07059 2.07832 5.30216 1.74738 1.96925 1.94632 1.74718 2.09397 1.94616 2.13386 2.10735 1.98507 2.08922 2.08814 1.96967 2.10646 2.13189 1.98442 1.92212 1.94422 1.92936 1.87729 1.88894 1.90028 1.92240 1.92966 1.94360 1.88853 1.87795 1.90008 1.93191 1.95194 1.92308 1.89293 1.88221 1.87957 1.92367 1.94900 1.92519 1.88244 1.89168 1.89029 1.92528 1.94983 1.92259 1.89037 1.89183 1.88236 1.95252 1.93187 1.92270 1.89266 1.87948 1.88239 2.04245 2.04603 2.16027 2.12027 2.09008 2.07283 2.09875 2.17486 2.00958 1.98386 2.16032 2.13901 2.03188 1.93606 1.85506 1.93601 1.92266 1.89167 1.92260 1.63745 2.07223 2.92381 0.80236 -2.71763 -1.04029 1.72292 3.03666 -0.48332 -2.86715 0.84964 -0.84949 2.86731 1.28309 -1.28330 -1.71703 1.03496 2.72338 -0.80781 0.48929 -3.04191 2.81379 -0.59583 -1.43702 1.43655 0.59496 -2.81465 -0.39057 1.72232 -2.47094 3.10523 -1.06506 1.02487 2.40600 -1.78518 0.31776 -1.08386 1.00815 3.11109 2.41883 -1.78291 0.33233 -1.26155 0.81990 2.93514 -2.40830 -0.32195 1.79282 1.27170 -2.92512 -0.81035 -0.33429 1.76936 -2.42209 -3.11703 -1.01338 1.07836 -1.71119 0.40173 2.48205 1.06567 -3.10459 -1.02428 2.36588 -0.48850 3.14070 0.00037 0.00093 -3.13941 -1.11922 2.70613 -0.00437 3.13671 3.13842 -0.00368 3.14110 0.00001 1.05022 3.14018 -1.05314 0.00005 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00006 0.00001 0.00005 -0.00017 0.00017 -0.00000 -0.00014 0.00006 0.00007 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00008 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00003 0.00005 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00004 0.00004 -0.00002 -0.00000 -0.00001 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2.73835 2.75005 2.75081 2.73855 2.73697 2.08683 2.08509 2.07312 2.08681 2.07315 2.08490 2.07223 2.09156 2.08608 2.08584 2.09144 2.07347 2.07335 2.09157 2.08567 2.09169 2.07233 2.08598 2.28520 2.28488 2.51942 2.06474 2.06524 2.06796 2.79827 2.52691 2.28643 2.67642 2.07826 2.07059 2.07832 5.30217 1.74738 1.96925 1.94632 1.74718 2.09397 1.94616 2.13385 2.10735 1.98507 2.08922 2.08814 1.96967 2.10646 2.13189 1.98442 1.92212 1.94422 1.92936 1.87729 1.88894 1.90028 1.92240 1.92966 1.94360 1.88853 1.87795 1.90008 1.93191 1.95195 1.92308 1.89293 1.88221 1.87957 1.92367 1.94900 1.92519 1.88244 1.89168 1.89029 1.92528 1.94983 1.92259 1.89037 1.89183 1.88236 1.95252 1.93187 1.92270 1.89266 1.87948 1.88239 2.04245 2.04603 2.16027 2.12027 2.09008 2.07283 2.09875 2.17486 2.00958 1.98386 2.16032 2.13901 2.03188 1.93606 1.85506 1.93601 1.92266 1.89167 1.92260 1.63745 2.07223 2.92380 0.80236 -2.71763 -1.04028 1.72291 3.03667 -0.48333 -2.86716 0.84964 -0.84949 2.86731 1.28309 -1.28330 -1.71703 1.03496 2.72339 -0.80781 0.48929 -3.04191 2.81379 -0.59582 -1.43702 1.43655 0.59496 -2.81465 -0.39058 1.72231 -2.47094 3.10523 -1.06506 1.02487 2.40601 -1.78517 0.31777 -1.08385 1.00816 3.11110 2.41882 -1.78291 0.33233 -1.26155 0.81990 2.93513 -2.40831 -0.32195 1.79282 1.27170 -2.92512 -0.81035 -0.33430 1.76936 -2.42209 -3.11703 -1.01338 1.07836 -1.71119 0.40174 2.48205 1.06567 -3.10459 -1.02428 2.36588 -0.48850 3.14070 0.00037 0.00093 -3.13941 -1.11923 2.70612 -0.00437 3.13672 3.13842 -0.00368 3.14110 0.00001 1.05022 3.14018 -1.05314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000032 0.000031 0.000007 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.685981e-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 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 30 31 31 33 33 34 36 36 36 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 40 41 31 42 43 32 33 34 35 36 37 38 39 43 1.6903 1.7061 1.6906 1.858 1.4483 1.4491 1.4553 1.4557 1.4492 1.4483 1.1043 1.1034 1.097 1.1043 1.0971 1.1033 1.0966 1.1068 1.1039 1.1038 1.1067 1.0972 1.0972 1.1068 1.1037 1.1069 1.0966 1.1039 1.2093 1.2091 1.3332 1.0926 1.0929 1.0943 1.4808 1.3372 1.2099 1.4163 1.0998 1.0957 1.0998 2.8058 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 40 31 31 42 30 30 32 31 31 34 33 34 34 34 37 37 38 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 30 30 30 31 31 31 33 33 33 34 36 36 36 36 36 36 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 40 41 41 42 43 43 32 33 33 34 35 35 36 37 38 39 38 39 39 43 100.1173 112.83 111.516 100.1061 119.9756 111.5068 122.2609 120.7425 113.7361 119.7036 119.6417 112.8538 120.6911 122.1481 113.6987 110.1295 111.3958 110.5443 107.561 108.2284 108.8779 110.1455 110.5616 111.3601 108.2048 107.5987 108.8664 110.6905 111.8382 110.1843 108.4569 107.8426 107.6914 110.218 111.6695 110.3054 107.8557 108.385 108.3056 110.3103 111.7169 110.1562 108.3102 108.3941 107.8515 111.8713 110.6881 110.1629 108.4417 107.6865 107.8527 117.024 117.229 123.7746 121.4826 119.7529 118.7644 120.2494 124.6101 115.1405 113.6667 123.7771 122.5562 116.4179 110.9282 106.287 110.9253 110.1606 108.3848 110.157 93.8192 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A72 30 43 40 5 -1 118.73 -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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 3 3 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 41 42 42 43 43 31 42 30 30 32 32 31 35 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 30 30 30 30 30 30 31 31 31 31 33 33 34 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 40 40 31 31 31 31 40 40 33 33 33 33 34 34 36 36 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 40 41 40 41 40 41 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 43 43 32 33 32 33 29 29 34 35 34 35 36 36 37 38 45.9718 -155.7085 -59.604 98.7158 173.988 -27.6922 -164.2759 48.6809 -48.6723 164.2845 73.5156 -73.5277 -98.3788 59.2986 156.0383 -46.2843 28.0341 -174.2885 161.2182 -34.1383 -82.335 82.3084 34.0887 -161.2678 -22.3783 98.6816 -141.5743 177.9166 -61.0235 58.7206 137.8534 -102.2833 18.2065 -62.1005 57.7628 178.2526 138.5886 -102.1532 19.041 -72.2815 46.9767 168.1709 -137.9857 -18.4461 102.7213 72.8633 -167.5971 -46.4297 -19.1534 101.3769 -138.7755 -178.5926 -58.0623 61.7853 -98.044 23.0175 142.2109 61.0583 -177.8802 -58.6867 135.5547 -27.9888 179.9491 0.021 0.0534 -179.8747 -64.1265 155.0496 -0.2505 179.7205 179.8181 -0.2109 179.9718 0.0004 60.173 179.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0315613849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.910661 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AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:1.6094,.3255,.0274;2.5276,.0031,1.4094;.7247,-1.1285,-.0906;2.5153,.238,-1.3973;.0389,-1.4566,-1.3315;.1661,-2.5287,-1.5639;-1.0439,-1.2582,-1.2576;.4506,-.8736,-2.1646;.0497,-1.658,1.0855;.1869,-2.7523,1.1422;.4622,-1.213,1.9995;-1.0349,-1.4591,1.0499;3.2168,-1.2559,1.6032;2.7603,-2.0453,.9942;4.2887,-1.1837,1.337;3.154,-1.5657,2.6609;3.0484,1.0842,2.2216;2.927,.8489,3.2932;4.1252,1.2559,2.0318;2.5082,2.0151,2.0083;3.0354,1.4397,-2.0181;2.4903,2.3211,-1.6577;4.1107,1.5819,-1.7981;2.919,1.3825,-3.1142;3.2062,-.9701,-1.7982;4.278,-.9428,-1.5231;2.7503,-1.8507,-1.33;3.1441,-1.0985,-2.8928;.7146,1.9479,.1671;-2.9784,2.3523,.1536;-2.6534,1.0611,.0851;-1.6022,.7567,.0812;-3.6301,-.0492,.0089;-4.9046,.3554,.0196;-3.3181,-1.2163,-.0577;-5.8888,-.6605,-.0517;-5.804,-1.3503,.8007;-6.8586,-.1509,-.03;-5.7869,-1.2418,-.9797;.3195,2.4478,-.8608;.3265,2.273,1.2651;-4.0211,2.6787,.1581;-2.1905,3.1079,.2051; 0.6919873 0.1878395 0.1851949 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= 386 385 386 386 386 MxSgAt= 43 MxSgA2= 43. 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= 388 388 388 388 388 MxSgAt= 43 MxSgA2= 43. 1 0.7533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B C C H C O O C H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.06625 0.03567 0.03416 0.00403 0.00017 -0.00002 0.00002 0.00007 0.00002 0.00016 -0.00001 0.00008 0.00352 0.00030 0.00000 0.00047 0.02890 0.00005 -0.00015 -0.00053 -0.00052 0.00017 -0.00007 -0.00003 -0.00167 0.00061 0.00002 0.00026 0.07960 0.01500 0.00167 -0.00003 0.00076 -0.00006 0.00039 -0.00001 0.00000 0.00000 0.00000 -0.00938 -0.00943 -0.00005 -0.00057 -119.98085 11.52482 11.03799 1.30167 0.18903 -0.11122 0.07218 0.32152 0.02375 0.69340 -0.04329 0.36463 3.95797 1.32971 0.00171 2.11127 32.49080 0.20868 -0.67616 -2.35841 -0.58969 0.76309 -0.30729 -0.15068 -1.87684 2.73054 0.06888 1.17550 114.17743 16.86422 1.88238 -0.11182 0.84997 0.03746 -0.23398 -0.00668 0.01301 0.00013 0.01388 -41.90518 -42.14830 -0.24515 -2.54851 -42.81215 4.11234 3.93863 0.46447 0.06745 -0.03968 0.02576 0.11472 0.00847 0.24742 -0.01545 0.13011 1.41230 0.47447 0.00061 0.75335 11.59352 0.07446 -0.24127 -0.84154 -0.21042 0.27229 -0.10965 -0.05377 -0.66970 0.97433 0.02458 0.41945 40.74134 6.01757 0.67168 -0.03990 0.30329 0.01337 -0.08349 -0.00238 0.00464 0.00005 0.00495 -14.95281 -15.03956 -0.08748 -0.90937 -40.02130 3.84427 3.68188 0.43419 0.06305 -0.03710 0.02408 0.10725 0.00792 0.23129 -0.01444 0.12163 1.32024 0.44354 0.00057 0.70424 10.83776 0.06961 -0.22554 -0.78668 -0.19670 0.25454 -0.10250 -0.05026 -0.62605 0.91081 0.02298 0.39211 38.08549 5.62530 0.62789 -0.03730 0.28352 0.01250 -0.07805 -0.00223 0.00434 0.00004 0.00463 -13.97806 -14.05916 -0.08177 -0.85009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -0.020471 -0.002947 -0.013433 0.006296 -0.001936 -0.001471 -0.002450 -0.002068 -0.001259 -0.001550 -0.002829 -0.002606 0.003083 0.000412 0.001937 0.000107 0.014010 -0.001060 0.004768 0.005913 0.000796 -0.002047 0.001481 -0.000284 0.001891 0.002125 0.001502 0.000877 -0.056446 0.008135 -0.000910 0.001354 0.002386 0.000784 0.002484 0.000666 0.000510 0.000475 0.000609 -0.025905 0.007471 0.001680 0.012908 -0.028867 0.010472 0.003818 -0.024156 -0.003253 -0.001430 -0.002958 -0.002739 0.003127 0.001729 0.004682 0.003872 0.000339 -0.000301 -0.000586 0.001150 -0.000754 0.002813 -0.002425 -0.003585 0.001065 0.006158 0.000438 0.001446 -0.001325 -0.001352 -0.001625 -0.001179 -0.187953 -0.001021 -0.002070 -0.000694 -0.000983 -0.001123 -0.003498 -0.000256 -0.000238 -0.000138 -0.000184 0.028063 -0.010824 -0.002309 -0.006462 0.049338 -0.007525 0.009615 0.017859 0.005188 0.002900 0.005408 0.004808 -0.001868 -0.000179 -0.001854 -0.001265 -0.003422 -0.000110 -0.001352 -0.001257 -0.013256 -0.001753 -0.002342 -0.002328 -0.001862 -0.004111 -0.001918 -0.001162 -0.000566 -0.000773 0.000123 0.000302 0.244399 -0.007115 0.002980 -0.000660 -0.001403 0.000339 0.001013 -0.000410 -0.000271 -0.000337 -0.000424 -0.002158 0.003353 0.000629 -0.006446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.001844 -0.017094 -0.045516 -0.005201 -0.001083 -0.000473 -0.000310 0.000204 -0.000300 0.000055 -0.001017 0.002049 -0.005923 -0.002199 -0.001397 -0.001790 -0.024754 -0.003051 -0.001186 -0.015785 0.004411 0.007025 0.003213 0.002365 0.000225 0.000400 -0.000381 0.000813 -0.022482 0.010307 -0.000140 -0.001059 0.000879 0.000915 0.001354 0.000443 0.000255 0.000510 0.000465 -0.014699 0.029812 -0.000373 -0.008709 0.101541 0.001901 -0.047159 0.026797 -0.001666 -0.000952 0.001055 -0.002758 -0.000409 -0.000260 -0.000307 0.000941 -0.000031 -0.001138 -0.000447 -0.000286 -0.005316 0.001000 0.003140 0.008191 -0.001525 -0.000256 -0.000526 -0.001275 -0.001988 -0.001307 -0.002245 -0.001803 0.239496 0.003715 -0.000777 -0.000271 0.000508 0.000026 0.003507 0.000247 0.000209 0.000316 0.000054 0.016360 0.001145 0.003105 0.006781 -0.036345 -0.006344 0.057141 -0.007873 0.001722 0.001014 0.001841 -0.000935 0.004180 0.002545 0.001742 0.005028 0.000255 0.001398 0.000262 0.000063 0.003702 -0.003223 -0.000213 -0.006710 -0.002173 -0.002386 -0.000326 -0.001757 -0.000290 -0.000120 0.000375 -0.000598 -0.039875 0.002532 -0.003504 0.000320 0.000514 0.000220 0.001720 0.000105 0.000075 0.000183 0.000021 0.011246 -0.018823 0.000330 -0.002362 0.7482 -0.3156 -0.5837 0.3624 0.9312 -0.0389 0.5558 -0.1824 0.8111 -0.1005 -0.0266 0.1271 -21.719 -5.757 27.476 -7.75 -2.054 9.804 -7.245 -1.92 9.165 1 P 31 0.7623 0.5789 0.2895 -0.3521 -0.0044 0.9359 -0.5431 0.8154 -0.2005 -0.0152 -0.0082 0.0234 -0.587 -0.317 0.903 -0.209 -0.113 0.322 -0.196 -0.106 0.301 2 N 14 0.7219 0.6867 -0.0855 0.4827 -0.4112 0.7733 -0.4958 0.5995 0.6283 -0.0511 -0.0502 0.1014 -1.973 -1.936 3.909 -0.704 -0.691 1.395 -0.658 -0.646 1.304 3 N 14 0.0222 0.986 0.165 0.7844 0.0852 -0.6144 0.6199 -0.143 0.7715 -0.0256 -0.0153 0.0408 -0.987 -0.589 1.575 -0.352 -0.21 0.562 -0.329 -0.196 0.526 4 N 14 0.4124 0.9059 -0.0957 0.8818 -0.3706 0.2919 -0.2289 0.2048 0.9517 -0.0039 -0.002 0.006 -0.527 -0.273 0.8 -0.188 -0.097 0.285 -0.176 -0.091 0.267 5 C 13 0.7173 0.6967 -0.0048 -0.6643 0.6818 -0.3062 -0.21 0.2228 0.952 -0.0019 -0.0014 0.0033 -1.026 -0.76 1.786 -0.366 -0.271 0.637 -0.342 -0.253 0.596 6 H 1 0.443 0.8668 -0.2289 0.889 -0.4577 -0.0124 0.1155 0.198 0.9734 -0.0036 -0.0023 0.0059 -1.922 -1.23 3.152 -0.686 -0.439 1.125 -0.641 -0.41 1.051 7 H 1 0.8391 0.4224 0.3429 -0.4338 0.8998 -0.0467 -0.3283 -0.1095 0.9382 -0.0031 -0.0028 0.0059 -1.65 -1.488 3.138 -0.589 -0.531 1.12 -0.55 -0.496 1.047 8 H 1 0.0697 -0.4895 0.8692 0.9952 0.0935 -0.0271 -0.068 0.867 0.4937 -0.0043 -0.0013 0.0055 -0.571 -0.171 0.742 -0.204 -0.061 0.265 -0.19 -0.057 0.248 9 C 13 0.4333 -0.5068 0.7452 0.901 0.2623 -0.3455 -0.0204 0.8212 0.5703 -0.0021 -0.0014 0.0035 -1.1 -0.765 1.865 -0.392 -0.273 0.665 -0.367 -0.255 0.622 10 H 1 0.9888 0.1078 0.1037 -0.0737 -0.252 0.9649 -0.1301 0.9617 0.2412 -0.003 -0.0023 0.0053 -1.586 -1.219 2.805 -0.566 -0.435 1.001 -0.529 -0.407 0.936 11 H 1 0.1942 -0.5444 0.816 0.9566 -0.0794 -0.2805 0.2175 0.835 0.5054 -0.0044 -0.0031 0.0074 -2.345 -1.629 3.974 -0.837 -0.581 1.418 -0.782 -0.543 1.326 12 H 1 0.6098 0.7716 -0.1812 0.1253 0.1319 0.9833 0.7826 -0.6223 -0.0163 -0.0044 -0.0034 0.0078 -0.591 -0.455 1.046 -0.211 -0.162 0.373 -0.197 -0.152 0.349 13 C 13 0.564 0.7958 -0.2204 0.5054 -0.1216 0.8543 0.6531 -0.5932 -0.4708 -0.0022 -0.001 0.0032 -1.199 -0.524 1.723 -0.428 -0.187 0.615 -0.4 -0.175 0.575 14 H 1 0.0138 -0.2746 0.9615 0.4242 0.8723 0.2431 0.9055 -0.4045 -0.1285 -0.0014 -0.0012 0.0026 -0.764 -0.636 1.4 -0.273 -0.227 0.5 -0.255 -0.212 0.467 15 H 1 0.5648 0.3717 0.7368 -0.5651 -0.4765 0.6736 -0.6014 0.7968 0.0591 -0.0014 -0.0011 0.0025 -0.77 -0.566 1.337 -0.275 -0.202 0.477 -0.257 -0.189 0.446 16 H 1 0.6012 0.7981 0.0405 0.0858 -0.1149 0.9897 0.7945 -0.5915 -0.1376 -0.0192 -0.0141 0.0334 -2.578 -1.898 4.476 -0.92 -0.677 1.597 -0.86 -0.633 1.493 17 C 13 0.3592 0.5487 0.755 0.8361 0.1701 -0.5214 -0.4145 0.8186 -0.3976 -0.0036 -0.0023 0.0059 -1.931 -1.23 3.16 -0.689 -0.439 1.128 -0.644 -0.41 1.054 18 H 1 -0.3704 -0.2138 0.9039 0.0499 0.9672 0.2492 0.9275 -0.1374 0.3476 -0.0036 -0.0025 0.0061 -1.909 -1.356 3.265 -0.681 -0.484 1.165 -0.637 -0.452 1.089 19 H 1 0.5825 0.8112 0.0517 -0.3497 0.1927 0.9168 0.7338 -0.5521 0.3959 -0.0153 -0.0069 0.0222 -8.188 -3.662 11.849 -2.922 -1.307 4.228 -2.731 -1.221 3.952 20 H 1 -0.5849 0.7194 0.3747 0.4821 -0.0632 0.8739 0.6523 0.6917 -0.3098 -0.0037 -0.0025 0.0062 -0.49 -0.342 0.832 -0.175 -0.122 0.297 -0.164 -0.114 0.277 21 C 13 0.761 -0.4996 -0.414 0.4312 -0.0873 0.898 0.4848 0.8619 -0.149 -0.0065 -0.004 0.0105 -3.479 -2.135 5.614 -1.241 -0.762 2.003 -1.16 -0.712 1.873 22 H 1 -0.6443 0.72 -0.2578 -0.0951 0.259 0.9612 0.7588 0.6438 -0.0984 -0.0023 -0.002 0.0043 -1.238 -1.043 2.281 -0.442 -0.372 0.814 -0.413 -0.348 0.761 23 H 1 0.4088 0.1723 0.8962 0.7427 -0.6335 -0.217 0.5303 0.7544 -0.3869 -0.0021 -0.0019 0.004 -1.111 -1.029 2.14 -0.396 -0.367 0.764 -0.37 -0.343 0.714 24 H 1 0.4331 0.3547 0.8287 -0.2372 0.9318 -0.2749 0.8696 0.0775 -0.4876 -0.0017 -0.0013 0.003 -0.232 -0.174 0.406 -0.083 -0.062 0.145 -0.077 -0.058 0.135 25 C 13 -0.1783 0.9663 -0.1856 0.3251 0.2359 0.9158 0.9287 0.1029 -0.3562 -0.0014 -0.0013 0.0027 -0.749 -0.676 1.425 -0.267 -0.241 0.508 -0.25 -0.226 0.475 26 H 1 -0.1496 0.917 -0.3697 0.5832 0.3838 0.7159 0.7984 -0.1085 -0.5923 -0.0017 -0.0015 0.0032 -0.915 -0.803 1.718 -0.326 -0.287 0.613 -0.305 -0.268 0.573 27 H 1 -0.3754 0.9242 -0.0704 0.5592 0.2865 0.778 0.7391 0.2527 -0.6244 -0.0015 -0.0012 0.0027 -0.781 -0.648 1.429 -0.279 -0.231 0.51 -0.26 -0.216 0.477 28 H 1 0.1549 0.9879 0.0053 0.8622 -0.1326 -0.4889 0.4823 -0.0803 0.8723 -0.1917 -0.1888 0.3805 -32.82 -32.323 65.144 -11.711 -11.534 23.245 -10.948 -10.782 21.73 29 B 11 0.0077 -0.3498 0.9368 -0.5691 0.7687 0.2917 0.8222 0.5354 0.1931 -0.008 -0.0077 0.0157 -1.077 -1.032 2.11 -0.384 -0.368 0.753 -0.359 -0.344 0.704 30 C 13 0.1584 0.8736 0.4601 0.9813 -0.1908 0.0243 -0.109 -0.4477 0.8875 -0.0039 -9.0E-4 0.0048 -0.529 -0.121 0.65 -0.189 -0.043 0.232 -0.176 -0.04 0.217 31 C 13 0.3258 0.8788 -0.3487 0.2674 0.2681 0.9255 0.9068 -0.3948 -0.1476 -0.0012 -6.0E-4 0.0019 -0.647 -0.345 0.992 -0.231 -0.123 0.354 -0.216 -0.115 0.331 32 H 1 0.0211 -0.5732 0.8191 -0.2904 0.7805 0.5536 0.9567 0.2496 0.15 -0.0017 -9.0E-4 0.0027 -0.235 -0.127 0.362 -0.084 -0.045 0.129 -0.078 -0.042 0.121 33 C 13 -0.3672 0.9242 -0.1048 -0.16 0.0482 0.9859 0.9163 0.3788 0.1301 -0.0015 3.0E-4 0.0012 0.109 -0.025 -0.084 0.039 -0.009 -0.03 0.036 -0.008 -0.028 34 O 17 -0.0393 0.9547 -0.295 -0.663 0.196 0.7225 0.7476 0.224 0.6252 -0.0041 -0.0017 0.0058 0.296 0.126 -0.421 0.105 0.045 -0.15 0.099 0.042 -0.141 35 O 17 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7533 0.7533 0.7533 0.7532 0.7532 0.7532 0.7533 0.7533 0.7533 0.7534 0.7533 0.7533 0.7533 0.7533 0.7532 0.7533 0.7533 0.7533 0.7533 0.7533 0.7534 0.7533 0.7533 0.7533 0.7533 0.7533 0.7534 0.7534 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 open 1 1 1 -1076.69992526804 -1076.69992921088 -0.000003942836 -1076.69992949901 -0.000000288130 -1076.69992951193 -0.000000012922 -1076.69992951359 -0.000000001655 -1076.69992951388 -0.000000000296 -1076.69992951390 -0.000000000017 -1076.69992951 7 0.7535 1.067522154569e+03 -5.468420141963e+03 1.849527055236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572551314 LenY= 1572399552 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. 0.7535 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B C C H C O O C H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.06447 0.00145 0.05764 0.00140 -0.00214 0.00056 0.00000 0.00011 -0.00213 0.00055 0.00011 -0.00000 -0.00081 0.00006 0.00012 0.00078 0.01792 0.00003 -0.00003 -0.00008 0.01792 -0.00006 -0.00003 0.00005 -0.00082 0.00012 0.00006 0.00078 0.08255 -0.00063 0.02434 -0.00071 0.00192 0.00317 -0.00012 0.00028 -0.00000 0.00000 -0.00000 -0.00946 -0.00947 0.00008 0.00006 -116.76922 0.46745 18.62323 0.45142 -2.40218 2.48545 0.01138 0.49846 -2.39894 2.44309 0.51103 -0.02001 -0.91029 0.25647 0.51424 3.49934 20.14512 0.13629 -0.12187 -0.35311 20.14186 -0.25222 -0.14724 0.20672 -0.91787 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0.28344 0.28947 0.29078 0.31541 0.32030 0.33143 0.33705 0.34577 0.34875 0.37883 0.40672 0.41342 0.42866 0.43467 0.44683 0.47087 0.48443 0.48598 0.51040 0.51348 0.51526 0.51665 0.53011 0.53426 0.55801 0.56527 0.57256 0.57547 0.58252 0.59939 0.60170 0.62022 0.62394 0.63612 0.65011 0.66276 0.66677 0.66960 0.67287 0.68446 0.69176 0.70419 0.70998 0.71673 0.72064 0.72627 0.72946 0.73247 0.73636 0.73914 0.74138 0.74263 0.74620 0.74810 0.75437 0.75918 0.76608 0.76654 0.76916 0.78086 0.78248 0.78515 0.78902 0.80191 0.80413 0.81514 0.81844 0.82021 0.82449 0.82739 0.83287 0.84082 0.85693 0.85970 0.86626 0.87956 0.88540 0.89896 0.90651 0.91592 0.92869 0.93062 0.96256 0.96476 0.98679 1.00793 1.01994 1.02785 1.04801 1.08296 1.10848 1.11795 1.12011 1.13669 1.14156 1.14905 1.15242 1.15969 1.17227 1.19282 1.20322 1.22904 1.25163 1.25268 1.26465 1.28855 1.29518 1.29761 1.30756 1.32074 1.32769 1.36003 1.36245 1.36863 1.38748 1.40625 1.44294 1.46963 1.47612 1.48638 1.49511 1.51572 1.51656 1.57215 1.58115 1.58178 1.59656 1.60317 1.61473 1.61973 1.62383 1.62538 1.63358 1.63760 1.65351 1.65512 1.66565 1.67141 1.67217 1.68684 1.70306 1.76564 1.77110 1.78087 1.78326 1.78981 1.79353 1.79593 1.81792 1.83640 1.84286 1.85845 1.87142 1.87707 1.88675 1.88849 1.89221 1.90350 1.90686 1.90775 1.91184 1.91601 1.92356 1.92720 1.92839 1.93366 1.93738 1.93922 1.95067 1.95730 1.97131 1.97206 1.97400 1.97488 1.98051 2.00676 2.01315 2.01721 2.03021 2.03668 2.05602 2.07166 2.07887 2.09785 2.11170 2.12649 2.15720 2.16512 2.19296 2.19585 2.20552 2.26586 2.27005 2.27073 2.28139 2.29022 2.31016 2.32058 2.32775 2.33786 2.35450 2.37841 2.38047 2.38799 2.39366 2.41550 2.44816 2.46101 2.46685 2.48444 2.50947 2.51649 2.53684 2.54367 2.54862 2.55862 2.60939 2.63584 2.63618 2.65346 2.68763 2.69732 2.71627 2.72129 2.72617 2.72906 2.73632 2.74463 2.74558 2.76713 2.76916 2.76982 2.78526 2.79400 2.79788 2.81746 2.86126 2.88752 2.88859 2.91833 2.96488 2.97543 2.97657 2.97878 2.98479 2.98985 2.99787 3.00929 3.04499 3.05190 3.05971 3.07244 3.08631 3.09369 3.09756 3.09982 3.12763 3.17023 3.17223 3.17518 3.19472 3.20047 3.23938 3.29119 3.30959 3.35321 3.56230 3.73944 3.78961 -77.29828 -19.30043 -19.24071 -14.44733 -14.44730 -14.44064 -10.42302 -10.35346 -10.32899 -10.32895 -10.32078 -10.32075 -10.31438 -10.31404 -10.30801 -10.30082 -6.79138 -6.73975 -4.89321 -4.89171 -4.88902 -1.20211 -1.10445 -1.04346 -1.00097 -0.98902 -0.88375 -0.81257 -0.80974 -0.80385 -0.80339 -0.79100 -0.72042 -0.70880 -0.70698 -0.65091 -0.64558 -0.59444 -0.58771 -0.58604 -0.58042 -0.57636 -0.55929 -0.54992 -0.54617 -0.53783 -0.52951 -0.52061 -0.51897 -0.51503 -0.50445 -0.49418 -0.48744 -0.48115 -0.47466 -0.46988 -0.45980 -0.45487 -0.45103 -0.44930 -0.44363 -0.44353 -0.43955 -0.39548 -0.38727 -0.38067 -0.36084 -0.35646 -0.34084 -0.30108 -0.29686 0.03105 0.03147 0.11754 0.14386 0.14969 0.15393 0.15987 0.16401 0.16863 0.17454 0.18546 0.18870 0.19714 0.19748 0.20148 0.20802 0.20871 0.21142 0.21730 0.22441 0.22661 0.22792 0.23392 0.23431 0.24053 0.24375 0.24959 0.25458 0.25754 0.26190 0.27622 0.27865 0.28590 0.29128 0.29178 0.31652 0.32635 0.33194 0.34240 0.34912 0.35241 0.38072 0.40790 0.41389 0.42944 0.43699 0.45042 0.47166 0.48472 0.48689 0.51039 0.51515 0.51528 0.51664 0.53009 0.53914 0.56393 0.56786 0.57266 0.57588 0.58256 0.59943 0.60201 0.62069 0.62449 0.63721 0.65036 0.66447 0.66696 0.67005 0.67822 0.68570 0.69219 0.70597 0.71070 0.71685 0.72070 0.72619 0.72964 0.73343 0.73648 0.73937 0.74150 0.74324 0.74717 0.74826 0.75509 0.75906 0.76626 0.76678 0.76929 0.78169 0.78346 0.78751 0.79153 0.80331 0.80410 0.81518 0.81970 0.82104 0.82528 0.83283 0.83488 0.84245 0.85688 0.86340 0.86702 0.88010 0.88906 0.90003 0.90714 0.91760 0.92984 0.93168 0.96523 0.96557 0.99009 1.01078 1.02630 1.03437 1.05070 1.08466 1.10861 1.11978 1.12092 1.13695 1.14316 1.15284 1.16001 1.16849 1.17290 1.19299 1.20365 1.23481 1.25332 1.25488 1.26668 1.28877 1.29545 1.30010 1.30894 1.32116 1.32780 1.36070 1.36269 1.37583 1.39088 1.40614 1.44315 1.47372 1.47689 1.49549 1.49993 1.51766 1.53497 1.57599 1.58176 1.59075 1.59656 1.60510 1.61467 1.62215 1.62461 1.62546 1.63362 1.63928 1.65490 1.65592 1.66568 1.67146 1.67279 1.68804 1.70748 1.76591 1.77133 1.78197 1.78487 1.79004 1.79377 1.79613 1.81791 1.83681 1.84335 1.85848 1.87186 1.87789 1.88731 1.88907 1.89262 1.90370 1.90710 1.90854 1.91208 1.92140 1.92421 1.92753 1.92871 1.93391 1.93769 1.94063 1.95129 1.95815 1.97141 1.97416 1.97496 1.97988 1.98055 2.00749 2.01428 2.01784 2.03072 2.03691 2.06523 2.07178 2.07898 2.09791 2.11174 2.12685 2.15735 2.16553 2.19316 2.19606 2.20769 2.26616 2.27019 2.27108 2.28170 2.29040 2.31050 2.32211 2.32797 2.33818 2.35485 2.37907 2.38069 2.38834 2.39367 2.41598 2.44836 2.46157 2.46692 2.48461 2.50977 2.51685 2.53691 2.54404 2.54882 2.55868 2.61101 2.63623 2.63677 2.65553 2.69235 2.70373 2.71650 2.72156 2.72660 2.72949 2.73736 2.74464 2.74667 2.76765 2.77035 2.77064 2.78558 2.79463 2.79805 2.81763 2.86322 2.88768 2.88910 2.91850 2.96514 2.97578 2.97681 2.97891 2.98506 2.98993 2.99793 3.00981 3.04540 3.05228 3.06024 3.07249 3.08667 3.09407 3.09777 3.10047 3.12777 3.17058 3.17244 3.17564 3.19529 3.20096 3.24009 3.29130 3.30964 3.35353 3.56241 3.73951 3.78969 2-A. 3.92101986e-01 -7.39619901e-01 -8.62064707e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9966 -1.8799 -0.2191 2.1390 -91.3761 -118.9001 -110.6328 -3.6586 -0.1389 -0.6986 15.5936 -11.9304 -3.6632 -3.6586 -0.1389 -0.6986 -111.4416 -28.1838 -2.6396 -8.8667 -14.5763 -1.5746 6.2121 -11.3827 -1.0649 -1.3262 -5227.8332 -1294.8862 -1090.3360 101.1328 9.1236 -56.2923 -5.6373 2.9720 -4.9159 -1219.3061 -1176.0020 -398.4384 -2.3343 -5.8003 16.6194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1076.6999295 0.753502 0. 0.750008 9.767E-9 3.587E-5 11.2409731,-7.3533519,-3.8876212,0.7118999,3.115518,3.1535158 C01 [X(C10H26B1N3O2P1)] -0.514238 -0.6013005 0.286723 -0.000098410 0.000022851 -0.000090345 0.000054606 -0.000076931 -0.000088471 0.000027973 -0.000094653 -0.000066966 0.000050332 -0.000006811 0.000142928 -0.000021982 0.000021632 0.000027820 0.000002027 0.000017634 -0.000011508 -0.000005356 -0.000001517 -0.000019368 -0.000013145 0.000021606 -0.000005907 -0.000036500 0.000058403 -0.000010758 0.000017250 -0.000012281 0.000014205 0.000013730 -0.000034541 0.000023236 0.000015383 -0.000005589 0.000024785 0.000025045 0.000011191 -0.000004705 0.000007248 -0.000002206 0.000024101 -0.000013328 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-0.000014095 0.000041187 -0.000072553 0.000053775 -0.000019749 -0.000049578 235.910661 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:-.9632,.3114,-.2717;-1.5989,-.5621,-1.5716;-.3686,-.9683,.6872;-2.1589,.9214,.7561;-.0299,-.7273,2.0818;-.3738,-1.5698,2.7075;1.0606,-.633,2.2207;-.5143,.1883,2.443;.4523,-2.004,.0769;.1581,-2.9972,.4595;.3244,-2.0048,-1.0127;1.5208,-1.8596,.3106;-2.4212,-1.7394,-1.3836;-2.2396,-2.1855,-.3985;-3.4998,-1.5061,-1.4692;-2.1804,-2.4983,-2.1482;-1.7517,.0542,-2.8742;-1.4397,-.6474,-3.6671;-2.8025,.3415,-3.0696;-1.1293,.9551,-2.9446;-2.603,2.296,.6403;-1.8593,2.892,.0967;-3.5681,2.3708,.1038;-2.738,2.7378,1.6427;-3.1039,.0597,1.4358;-4.0721,.0071,.9018;-2.7036,-.957,1.5291;-3.3022,.4399,2.4529;.1875,1.6513,-.8487;3.8056,1.8515,-.0292;3.2718,.7484,.496;2.2102,.5265,.3504;4.0189,-.2487,1.2962;5.3131,.0492,1.4524;3.5179,-1.2428,1.7701;6.0835,-.8664,2.2099;6.0769,-1.8635,1.746;7.1034,-.4664,2.2308;5.6912,-.9574,3.2333;.4245,2.5452,-.0695;.8514,1.4243,-1.8333;4.8627,2.0931,.1042;3.1785,2.5357,-.6062; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 123 C1[X(C10H26BN3O2P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.910661 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:-.9632,.3114,-.2717;-1.5989,-.5621,-1.5716;-.3686,-.9683,.6872;-2.1589,.9214,.7561;-.0299,-.7273,2.0818;-.3738,-1.5698,2.7075;1.0606,-.633,2.2207;-.5143,.1883,2.443;.4523,-2.004,.0769;.1581,-2.9972,.4595;.3244,-2.0048,-1.0127;1.5208,-1.8596,.3106;-2.4212,-1.7394,-1.3836;-2.2396,-2.1855,-.3985;-3.4998,-1.5061,-1.4692;-2.1804,-2.4983,-2.1482;-1.7517,.0542,-2.8742;-1.4397,-.6474,-3.6671;-2.8025,.3415,-3.0696;-1.1293,.9551,-2.9446;-2.603,2.296,.6403;-1.8593,2.892,.0967;-3.5681,2.3708,.1038;-2.738,2.7378,1.6427;-3.1039,.0597,1.4358;-4.0721,.0071,.9018;-2.7036,-.957,1.5291;-3.3022,.4399,2.4529;.1875,1.6513,-.8487;3.8056,1.8515,-.0292;3.2718,.7484,.496;2.2102,.5265,.3504;4.0189,-.2487,1.2962;5.3131,.0492,1.4524;3.5179,-1.2428,1.7701;6.0835,-.8664,2.2099;6.0769,-1.8635,1.746;7.1034,-.4664,2.2308;5.6912,-.9574,3.2333;.4245,2.5452,-.0695;.8514,1.4243,-1.8334;4.8627,2.0931,.1042;3.1785,2.5357,-.6062; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 12 16 16 12 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 0 0 0 0 1 1 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_COOMe_add1.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 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 30 31 31 33 33 34 36 36 36 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 40 41 31 42 43 32 33 34 35 36 37 38 39 43 1.6903 1.7061 1.6906 1.858 1.4483 1.4491 1.4553 1.4557 1.4492 1.4483 1.1043 1.1034 1.097 1.1043 1.0971 1.1033 1.0966 1.1068 1.1039 1.1038 1.1067 1.0972 1.0972 1.1068 1.1037 1.1069 1.0966 1.1039 1.2093 1.2091 1.3332 1.0926 1.0929 1.0943 1.4808 1.3372 1.2099 1.4163 1.0998 1.0957 1.0998 2.8058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 40 31 31 42 30 30 32 31 31 34 33 34 34 34 37 37 38 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 30 30 30 31 31 31 33 33 33 34 36 36 36 36 36 36 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 40 41 41 42 43 43 32 33 33 34 35 35 36 37 38 39 38 39 39 43 100.1173 112.83 111.516 100.1061 119.9756 111.5068 122.2609 120.7425 113.7361 119.7036 119.6417 112.8538 120.6911 122.1481 113.6987 110.1295 111.3958 110.5443 107.561 108.2284 108.8779 110.1455 110.5616 111.3601 108.2048 107.5987 108.8664 110.6905 111.8382 110.1843 108.4569 107.8426 107.6914 110.218 111.6695 110.3054 107.8557 108.385 108.3056 110.3103 111.7169 110.1562 108.3102 108.3941 107.8515 111.8713 110.6881 110.1629 108.4417 107.6865 107.8527 117.024 117.229 123.7746 121.4826 119.7529 118.7644 120.2494 124.6101 115.1405 113.6667 123.7771 122.5562 116.4179 110.9282 106.287 110.9253 110.1606 108.3848 110.157 93.8192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 30 30 43 43 40 40 5 5 -1 -2 118.73 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.522 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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 3 3 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 41 42 42 43 43 31 42 30 30 32 32 31 35 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 30 30 30 30 30 30 31 31 31 31 33 33 34 34 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 40 40 31 31 31 31 40 40 33 33 33 33 34 34 36 36 36 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 40 41 40 41 40 41 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 43 43 32 33 32 33 29 29 34 35 34 35 36 36 37 38 39 45.9718 -155.7085 -59.604 98.7158 173.988 -27.6922 -164.2759 48.6809 -48.6723 164.2845 73.5156 -73.5277 -98.3788 59.2986 156.0383 -46.2843 28.0341 -174.2885 161.2182 -34.1383 -82.335 82.3084 34.0887 -161.2678 -22.3783 98.6816 -141.5743 177.9166 -61.0235 58.7206 137.8534 -102.2833 18.2065 -62.1005 57.7628 178.2526 138.5886 -102.1532 19.041 -72.2815 46.9767 168.1709 -137.9857 -18.4461 102.7213 72.8633 -167.5971 -46.4297 -19.1534 101.3769 -138.7755 -178.5926 -58.0623 61.7853 -98.044 23.0175 142.2109 61.0583 -177.8802 -58.6867 135.5547 -27.9888 179.9491 0.021 0.0534 -179.8747 -64.1265 155.0496 -0.2505 179.7205 179.8181 -0.2109 179.9718 0.0004 60.173 179.9191 -60.3407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00069 0.00079 0.00161 0.00166 0.00178 0.00200 0.00250 0.00284 0.00297 0.00321 0.00425 0.00456 0.00525 0.00565 0.00625 0.00728 0.01781 0.01863 0.02070 0.02181 0.02492 0.03238 0.03592 0.05177 0.05813 0.06042 0.06087 0.06126 0.06131 0.06143 0.06157 0.06160 0.06185 0.06223 0.06297 0.06363 0.06567 0.06887 0.07040 0.07758 0.08223 0.08450 0.09219 0.09552 0.11232 0.11675 0.12517 0.12569 0.12746 0.13075 0.13122 0.13198 0.13364 0.13541 0.15083 0.16285 0.16470 0.16571 0.16658 0.16713 0.16938 0.17492 0.17529 0.17920 0.17979 0.18108 0.18161 0.18293 0.18954 0.19014 0.19130 0.19643 0.20299 0.20998 0.21279 0.22026 0.22902 0.23690 0.24034 0.25536 0.25708 0.26339 0.27311 0.30826 0.31670 0.32404 0.32426 0.32481 0.32744 0.33024 0.33054 0.33252 0.33277 0.33311 0.33390 0.33500 0.33802 0.34516 0.34571 0.34884 0.35441 0.35526 0.35588 0.35678 0.35849 0.36002 0.36115 0.36660 0.36984 0.38346 0.38764 0.38941 0.39188 0.39604 0.39807 0.40263 0.40713 0.41186 0.49668 0.65789 0.90960 0.99194 Angle between quadratic step and forces= 76.79 degrees. 1 2 3 0.01556335 0.00021445 0.00000003 0.00009517 0.00000808 0.00000808 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 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 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 3.19423 3.22400 3.19482 3.51116 2.73685 2.73835 2.75005 2.75081 2.73855 2.73697 2.08683 2.08509 2.07312 2.08681 2.07315 2.08490 2.07223 2.09156 2.08608 2.08584 2.09144 2.07347 2.07335 2.09157 2.08567 2.09169 2.07233 2.08598 2.28520 2.28488 2.51942 2.06474 2.06524 2.06796 2.79827 2.52691 2.28643 2.67642 2.07826 2.07059 2.07832 5.30216 1.74738 1.96925 1.94632 1.74718 2.09397 1.94616 2.13386 2.10735 1.98507 2.08922 2.08814 1.96967 2.10646 2.13189 1.98442 1.92212 1.94422 1.92936 1.87729 1.88894 1.90028 1.92240 1.92966 1.94360 1.88853 1.87795 1.90008 1.93191 1.95194 1.92308 1.89293 1.88221 1.87957 1.92367 1.94900 1.92519 1.88244 1.89168 1.89029 1.92528 1.94983 1.92259 1.89037 1.89183 1.88236 1.95252 1.93187 1.92270 1.89266 1.87948 1.88239 2.04245 2.04603 2.16027 2.12027 2.09008 2.07283 2.09875 2.17486 2.00958 1.98386 2.16032 2.13901 2.03188 1.93606 1.85506 1.93601 1.92266 1.89167 1.92260 1.63745 2.07223 2.92381 0.80236 -2.71763 -1.04029 1.72292 3.03666 -0.48332 -2.86715 0.84964 -0.84949 2.86731 1.28309 -1.28330 -1.71703 1.03496 2.72338 -0.80781 0.48929 -3.04191 2.81379 -0.59583 -1.43702 1.43655 0.59496 -2.81465 -0.39057 1.72232 -2.47094 3.10523 -1.06506 1.02487 2.40600 -1.78518 0.31776 -1.08386 1.00815 3.11109 2.41883 -1.78291 0.33233 -1.26155 0.81990 2.93514 -2.40830 -0.32195 1.79282 1.27170 -2.92512 -0.81035 -0.33429 1.76936 -2.42209 -3.11703 -1.01338 1.07836 -1.71119 0.40173 2.48205 1.06567 -3.10459 -1.02428 2.36588 -0.48850 3.14070 0.00037 0.00093 -3.13941 -1.11922 2.70613 -0.00437 3.13671 3.13842 -0.00368 3.14110 0.00001 1.05022 3.14018 -1.05314 0.00005 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00006 0.00001 0.00005 -0.00017 0.00017 -0.00000 -0.00014 0.00006 0.00007 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00008 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00003 0.00005 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00004 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 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 0.00000 0.00000 0.00077 0.00013 0.00041 -0.00023 0.00031 0.00038 0.00052 -0.00014 0.00019 0.00018 -0.00016 0.00001 0.00001 -0.00008 -0.00009 0.00014 0.00009 0.00017 -0.00020 -0.00026 0.00021 -0.00009 0.00010 0.00009 -0.00007 0.00004 -0.00002 -0.00009 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00007 -0.00009 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.06087 0.00015 0.00007 0.00039 -0.00027 -0.00029 -0.00008 -0.00232 -0.00248 -0.00050 -0.00236 -0.00033 -0.00093 -0.00175 -0.00026 0.00002 -0.00052 0.00004 -0.00013 0.00008 0.00020 0.00036 -0.00071 0.00034 0.00045 0.00024 -0.00063 0.00029 -0.00029 0.00073 -0.00067 -0.00029 0.00061 -0.00009 -0.00136 0.00110 0.00016 -0.00007 0.00003 0.00013 -0.00021 0.00031 -0.00024 0.00013 0.00001 0.00000 0.00027 -0.00000 -0.00040 0.00001 -0.00004 0.00016 0.00122 -0.00077 0.00074 0.00067 0.00031 -0.00098 -0.00013 -0.00004 0.00018 -0.00005 -0.00002 0.00007 -0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.01475 -0.00864 -0.01728 0.00401 -0.01304 0.00423 -0.01283 0.00397 -0.01309 -0.00370 0.00357 -0.00366 0.00361 -0.00415 0.00312 0.00613 -0.00004 0.00608 -0.00009 0.00664 0.00048 0.00092 0.00556 0.00123 0.00588 0.00058 0.00523 -0.01567 -0.01573 -0.01581 0.00066 0.00060 0.00052 0.02457 0.02429 0.02530 0.00854 0.00826 0.00927 0.00669 0.00647 0.00686 0.00010 -0.00012 0.00028 -0.01272 -0.01266 -0.01176 -0.00545 -0.00539 -0.00449 -0.00794 -0.00771 -0.00767 -0.00224 -0.00201 -0.00197 0.00636 0.00656 0.00650 0.00022 0.00042 0.00037 0.00789 0.00315 0.00068 -0.00014 -0.00111 -0.00194 -0.01942 -0.00480 0.00258 0.00298 0.00180 0.00220 0.00018 -0.00022 0.00022 0.00020 0.00025 0.00077 0.00013 0.00041 -0.00022 0.00031 0.00038 0.00051 -0.00014 0.00019 0.00018 -0.00016 0.00001 0.00001 -0.00008 -0.00009 0.00014 0.00009 0.00017 -0.00020 -0.00026 0.00021 -0.00009 0.00010 0.00009 -0.00007 0.00004 -0.00002 -0.00009 -0.00018 0.00000 -0.00001 -0.00002 -0.00002 0.00007 -0.00009 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.06087 0.00014 0.00007 0.00039 -0.00027 -0.00029 -0.00008 -0.00236 -0.00252 -0.00055 -0.00237 -0.00035 -0.00093 -0.00176 -0.00026 0.00001 -0.00052 0.00004 -0.00013 0.00008 0.00020 0.00036 -0.00071 0.00034 0.00045 0.00024 -0.00063 0.00029 -0.00029 0.00073 -0.00067 -0.00029 0.00061 -0.00009 -0.00136 0.00110 0.00016 -0.00007 0.00003 0.00013 -0.00021 0.00031 -0.00024 0.00013 0.00001 0.00000 0.00027 -0.00000 -0.00040 0.00001 -0.00004 0.00016 0.00122 -0.00078 0.00074 0.00069 0.00031 -0.00100 -0.00013 -0.00004 0.00018 -0.00005 -0.00002 0.00007 -0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.01475 -0.00861 -0.01726 0.00401 -0.01304 0.00422 -0.01282 0.00396 -0.01308 -0.00370 0.00357 -0.00366 0.00361 -0.00415 0.00312 0.00613 -0.00004 0.00608 -0.00009 0.00664 0.00048 0.00091 0.00556 0.00123 0.00588 0.00058 0.00523 -0.01567 -0.01573 -0.01581 0.00067 0.00060 0.00052 0.02457 0.02429 0.02530 0.00854 0.00826 0.00927 0.00669 0.00646 0.00686 0.00011 -0.00011 0.00028 -0.01272 -0.01266 -0.01176 -0.00545 -0.00539 -0.00449 -0.00794 -0.00771 -0.00767 -0.00224 -0.00202 -0.00197 0.00636 0.00656 0.00650 0.00022 0.00042 0.00037 0.00789 0.00315 0.00070 -0.00012 -0.00113 -0.00195 -0.01946 -0.00477 0.00258 0.00298 0.00180 0.00220 0.00018 -0.00022 0.00022 0.00020 0.00025 3.19500 3.22412 3.19523 3.51093 2.73716 2.73873 2.75056 2.75067 2.73874 2.73715 2.08668 2.08509 2.07313 2.08673 2.07306 2.08504 2.07232 2.09173 2.08589 2.08558 2.09166 2.07338 2.07346 2.09165 2.08560 2.09173 2.07231 2.08589 2.28502 2.28488 2.51941 2.06472 2.06522 2.06803 2.79818 2.52692 2.28641 2.67639 2.07827 2.07060 2.07831 5.36302 1.74752 1.96932 1.94671 1.74691 2.09368 1.94608 2.13150 2.10483 1.98452 2.08686 2.08779 1.96873 2.10470 2.13162 1.98443 1.92160 1.94426 1.92923 1.87737 1.88914 1.90064 1.92169 1.93001 1.94405 1.88877 1.87732 1.90036 1.93162 1.95268 1.92241 1.89264 1.88281 1.87948 1.92230 1.95010 1.92536 1.88237 1.89170 1.89042 1.92507 1.95013 1.92235 1.89050 1.89184 1.88236 1.95280 1.93187 1.92230 1.89268 1.87944 1.88255 2.04367 2.04526 2.16101 2.12096 2.09040 2.07183 2.09861 2.17481 2.00976 1.98381 2.16030 2.13908 2.03186 1.93606 1.85509 1.93598 1.92264 1.89166 1.92264 1.62270 2.06362 2.90655 0.80637 -2.73066 -1.03606 1.71009 3.04062 -0.49640 -2.87085 0.85321 -0.85315 2.87091 1.27894 -1.28018 -1.71091 1.03492 2.72946 -0.80790 0.49593 -3.04143 2.81470 -0.59026 -1.43579 1.44243 0.59554 -2.80943 -0.40624 1.70659 -2.48675 3.10590 -1.06446 1.02539 2.43056 -1.76089 0.34306 -1.07532 1.01641 3.12036 2.42551 -1.77645 0.33919 -1.26144 0.81978 2.93541 -2.42103 -0.33461 1.78107 1.26625 -2.93051 -0.81484 -0.34223 1.76165 -2.42976 -3.11927 -1.01539 1.07638 -1.70483 0.40829 2.48855 1.06589 -3.10417 -1.02391 2.37376 -0.48535 3.14141 0.00024 -0.00020 -3.14136 -1.13868 2.70135 -0.00179 3.13970 3.14021 -0.00148 3.14128 -0.00021 1.05044 3.14038 -1.05290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000032 0.065890 0.015640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.961048e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 389 A 372 A 372 619 389 72 71 1474.7069514221 43 43 43 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 -0.0359487784 0.000000 1.690315 0.000000 1.706066 2.604031 0.000000 1.690624 2.816544 2.604055 0.000000 2.736594 3.979556 1.455262 3.001432 0.000000 3.572364 4.563681 2.107934 3.633302 1.104305 0.000000 3.346570 4.632494 2.122920 3.863486 1.103381 1.781071 0.000000 2.754244 4.225709 2.107561 2.467321 1.097046 1.783510 1.790043 0.000000 2.736081 3.000659 1.455667 3.979671 2.425330 2.791231 2.616460 3.367343 0.000000 3.569172 3.625245 2.108479 4.562049 2.796347 2.715433 3.083182 3.812337 1.104293 0.000000 2.751722 2.468372 2.108142 4.225927 3.366556 3.810046 3.588744 4.177926 1.097063 1.783249 0.000000 3.349988 3.867647 2.122758 4.633888 2.612316 3.069004 2.316274 3.589269 1.103280 1.781409 1.789846 0.000000 2.751014 1.448277 3.015968 3.424458 4.330338 4.577949 5.132109 4.689889 3.234226 3.410629 2.783271 4.292378 0.000000 2.807161 2.102912 2.482144 3.315536 3.627820 3.675235 4.490236 4.084832 2.739575 2.672846 2.642740 3.840557 1.096579 0.000000 3.342443 2.124873 3.839731 3.555656 5.025542 5.217291 5.930845 5.204716 4.272838 4.395854 3.883505 5.338446 1.106805 1.787735 0.000000 3.591345 2.102236 3.696396 4.486653 5.065034 5.263454 5.750807 5.574333 3.482362 3.538122 2.794150 4.489225 1.103908 1.778458 1.785000 0.000000 2.731506 1.449071 3.955003 3.754571 5.304488 5.974202 5.860002 5.460892 4.219321 4.906351 3.466275 4.951246 2.426280 3.373918 2.732083 2.688096 0.000000 3.560268 2.103249 4.495595 4.747980 5.919831 6.528598 6.396757 6.236024 4.408807 5.010393 3.464197 5.104515 2.714839 3.699962 3.132499 2.506314 1.103780 0.000000 3.348489 2.123454 4.664001 3.922520 5.946987 6.551797 6.622730 5.970542 5.098563 5.689198 4.417432 5.912820 2.705147 3.719856 2.541874 3.049624 1.106743 1.786714 0.000000 2.754322 2.099341 4.179458 3.841354 5.413315 6.236312 5.830784 5.476466 4.515172 5.372709 3.821843 5.053864 3.371273 4.192666 3.721990 3.696559 1.097230 1.784996 1.786509 0.000000 2.731181 3.751011 3.956076 1.449178 4.223646 4.918041 4.949574 3.471930 5.304926 5.972826 5.458880 5.863735 4.518159 4.614716 4.439665 5.562387 4.254678 5.345194 4.198013 4.101368 0.000000 2.756439 3.844722 4.180038 2.099451 4.515183 5.378731 5.046037 3.824096 5.414264 6.235713 5.475203 5.835073 4.894517 5.115752 4.948367 5.847879 4.109817 5.183554 4.173683 3.678794 1.097172 0.000000 3.341848 3.909885 4.661248 2.124181 5.101975 5.701900 5.910098 4.422758 5.941677 6.544254 5.961938 6.620911 4.518998 4.772592 4.184437 5.541257 4.187410 5.278224 3.843750 4.152647 1.106809 1.786567 0.000000 3.563982 4.745414 4.501336 2.102503 4.419650 5.027770 5.111265 3.476300 5.925700 6.532784 6.238719 6.406834 5.413287 5.352928 5.317401 6.488335 5.345714 6.429558 5.286946 5.177726 1.103689 1.784977 1.786646 0.000000 2.749864 3.420025 3.016507 1.448343 3.238262 3.424341 4.294099 2.781574 4.330383 4.575882 4.691581 5.132073 3.413456 3.025343 3.323734 4.499042 4.517124 5.413830 4.524213 4.887568 2.425907 3.371110 2.707601 2.710893 0.000000 3.336873 3.543778 3.835763 2.125391 4.274427 4.407301 5.337924 3.881449 5.019429 5.207285 5.200187 5.925732 3.316370 3.139465 2.870307 4.376957 4.432137 5.313431 4.182693 4.934812 2.732348 3.723840 2.545159 3.128142 1.106877 0.000000 2.807211 3.315210 2.482121 2.102978 2.739815 2.681784 3.840869 2.634346 3.628289 3.673639 4.089884 4.488301 3.029106 2.332404 3.150383 4.021426 4.617031 5.356645 4.779452 5.113452 3.373724 4.192732 3.721979 3.696655 1.096628 1.787661 0.000000 3.593227 4.483619 3.702332 2.101984 3.494029 3.560845 4.498816 2.799275 5.070987 5.268930 5.580329 5.756685 4.499397 4.019073 4.382810 5.573366 5.561573 6.488961 5.545935 5.841225 2.686944 3.694147 3.052470 2.500993 1.103853 1.784958 1.778568 0.000000 1.858023 2.934817 3.087148 2.934906 3.780612 4.830832 3.924445 3.669826 3.779927 4.829170 3.662356 3.930358 4.311413 4.562323 4.893926 4.951279 3.227110 3.984393 3.948206 2.571322 3.227933 2.573385 3.940781 3.993227 4.311116 4.889912 4.562342 4.954433 0.000000 5.017106 6.116583 5.088034 6.087427 5.081134 6.054930 4.332386 5.247774 5.110798 6.087080 5.287404 4.371190 7.314469 7.278589 8.167932 7.696944 6.496750 6.855009 7.429041 5.801397 6.458733 5.760993 7.393165 6.811672 7.286854 8.144036 7.258402 7.659935 3.715086 0.000000 4.326107 5.451243 4.029421 5.439705 3.948970 4.853422 3.126101 4.294100 3.962437 4.870938 4.306203 3.146711 6.490947 6.307430 7.402642 6.874574 6.088992 6.440301 7.055214 5.590178 6.076921 5.575165 7.040658 6.433521 6.481354 7.392328 6.299261 6.866088 3.483687 1.333218 0.000000 3.240860 4.403191 2.999652 4.405601 3.096462 4.077684 2.482756 3.451957 3.093269 4.079148 3.438267 2.483978 5.439729 5.264634 6.328178 5.888116 5.130066 5.553348 6.071019 4.710909 5.136278 4.713820 6.070492 5.571692 5.443872 6.327710 5.266367 5.900405 2.606514 2.108306 1.094319 0.000000 5.252912 6.315250 4.487659 6.310832 4.152070 4.799322 3.123179 4.696431 4.157957 4.812510 4.697266 3.131588 7.132948 6.767016 8.109214 7.440219 7.126304 7.388475 8.120357 6.777729 7.124265 6.771700 8.114622 7.395592 7.130917 8.104626 6.763712 7.443917 4.784344 2.492554 1.480780 2.183369 0.000000 6.514033 7.569277 5.822600 7.554911 5.435759 6.044664 4.374897 5.912664 5.452996 6.069642 5.931502 4.396432 8.429815 8.090943 9.413907 8.695257 8.284388 8.502611 9.294984 7.852306 8.268718 7.833408 9.278193 8.490257 8.417084 9.401395 8.079939 8.682062 5.842343 2.777728 2.360177 3.327230 1.337184 0.000000 5.163708 6.149092 4.043820 6.159372 3.598583 4.016331 2.571620 4.331225 3.583837 4.010395 4.303771 2.549236 6.742769 6.224127 7.733648 7.028507 7.142818 7.382046 8.116604 6.975305 7.159903 6.986445 8.126878 7.415983 6.756968 7.740998 6.232649 7.057750 5.130764 3.590926 2.376721 2.618411 1.209928 2.234559 0.000000 7.563178 8.568108 6.630170 8.558510 6.116398 6.514590 5.028382 6.685697 6.128202 6.535660 6.696925 5.041056 9.273976 8.821491 10.285193 9.484201 9.385485 9.549160 10.406454 9.050545 9.376568 9.037688 10.395687 9.546258 9.266439 10.276693 8.813907 9.479376 7.103304 4.194021 3.667582 4.516775 2.340762 1.416298 2.630185 0.000000 7.639594 8.462709 6.592915 8.750087 6.220681 6.528575 5.186792 6.938283 5.868689 6.162142 6.381305 4.776817 9.056904 8.594554 10.108285 9.151568 9.290352 9.342329 10.339017 9.048491 9.688336 9.397738 10.660795 9.944048 9.385226 10.354358 8.829780 9.683678 7.332839 4.702252 4.031500 4.755145 2.654266 2.080418 2.633326 1.099770 0.000000 8.481543 9.497214 7.646257 9.481095 7.139663 7.573228 6.045115 7.648750 7.158251 7.601271 7.670814 6.065737 10.266578 9.856986 11.278214 10.463934 10.234494 10.382762 11.263809 9.827643 10.216355 9.806254 11.245237 10.366540 10.251768 11.264156 9.844269 10.447408 7.861094 4.621210 4.377934 5.335304 3.230295 2.019135 3.697457 1.095709 1.800196 0.000000 7.627256 8.740068 6.572947 8.443370 5.840367 6.118475 4.751089 6.359675 6.205179 6.516859 6.922993 5.171859 9.366885 8.808839 10.338678 9.659082 9.681005 9.927799 10.656284 9.399111 9.279065 9.036903 10.325005 9.339959 9.034362 10.083997 8.565983 9.134718 7.331989 4.699934 4.031901 4.757181 2.655414 2.080406 2.635506 1.099801 1.783821 1.800181 0.000000 2.637496 4.000765 3.680576 3.161074 3.942662 5.028206 3.968725 3.570560 4.551663 5.574010 4.647862 4.555075 5.308743 5.439283 5.811410 6.045155 4.336762 5.158554 4.926499 3.634417 3.119533 2.315919 4.000190 3.601391 4.570982 5.253988 4.960410 4.968270 1.209277 3.451754 3.414028 2.727661 4.753004 5.696022 5.225157 6.989994 7.394758 7.679119 7.135478 0.000000 2.640073 3.165149 3.683212 4.002520 4.553562 5.575395 4.550997 4.656144 3.944771 5.028666 3.565085 3.978453 4.573947 4.964252 5.258587 4.967664 3.120395 3.592141 4.006480 2.319130 4.337261 3.636900 4.917406 5.166438 5.309834 5.807729 5.441875 6.049308 1.209104 3.487755 3.426482 2.724125 4.756660 5.709053 5.216108 6.997890 7.136277 7.692775 7.400455 2.133066 0.000000 6.103839 7.184103 6.089256 7.148522 5.983656 6.900411 5.134916 6.165271 6.019882 6.940544 6.215864 5.180215 8.364071 8.306791 9.239150 8.704075 7.535217 7.839244 8.479233 6.818754 7.487673 6.769326 8.435441 7.781603 8.329227 9.209665 8.281429 8.655427 4.791752 1.092613 2.119612 3.090472 2.759847 2.489518 3.963846 3.831857 4.452447 4.011693 4.447822 4.464594 4.504697 0.000000 4.713014 5.775102 5.150999 5.740149 5.307250 6.360407 4.745254 5.333306 5.339255 6.393104 5.378429 4.786114 7.087831 7.189497 7.853681 7.512465 5.967311 6.389734 6.830453 5.150122 5.919126 5.098989 6.785845 6.332653 7.054725 7.825453 7.166341 7.466601 3.128379 1.092878 2.101904 2.426852 3.475392 3.870013 4.476511 5.286268 5.769473 5.697903 5.766931 2.805780 2.855950 1.880798 0.000000 C10H26BN3O2P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.910661 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:1.6094,.3255,.0274;2.5276,.0031,1.4094;.7247,-1.1285,-.0906;2.5153,.238,-1.3973;.0389,-1.4566,-1.3315;.1661,-2.5287,-1.5639;-1.0439,-1.2582,-1.2576;.4506,-.8736,-2.1646;.0497,-1.658,1.0855;.1869,-2.7523,1.1422;.4622,-1.213,1.9995;-1.0349,-1.4591,1.0499;3.2168,-1.2559,1.6032;2.7603,-2.0453,.9942;4.2887,-1.1837,1.337;3.154,-1.5657,2.6609;3.0484,1.0842,2.2216;2.927,.8489,3.2932;4.1252,1.2559,2.0318;2.5082,2.0151,2.0083;3.0354,1.4397,-2.0181;2.4903,2.3211,-1.6577;4.1107,1.5819,-1.7981;2.919,1.3825,-3.1142;3.2062,-.9701,-1.7982;4.278,-.9428,-1.5231;2.7503,-1.8507,-1.33;3.1441,-1.0985,-2.8928;.7146,1.9479,.1671;-2.9784,2.3523,.1536;-2.6534,1.0611,.0851;-1.6022,.7567,.0812;-3.6301,-.0492,.0089;-4.9046,.3554,.0196;-3.3181,-1.2163,-.0577;-5.8888,-.6605,-.0517;-5.804,-1.3503,.8007;-6.8586,-.1509,-.03;-5.7869,-1.2418,-.9797;.3195,2.4478,-.8608;.3265,2.273,1.2651;-4.0211,2.6787,.1581;-2.1905,3.1079,.2051; 0.6919873 0.1878395 0.1851949 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= 388 388 388 388 388 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1076.69992951391 -1076.69992951 1 0.7535 1.067522161250e+03 -5.468420136396e+03 1.849527042989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572551314 LenY= 1572399552 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. 0.7535 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13053 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 1.65D+02 4.14D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 1.76D+01 6.35D-01. 129 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 5.64D-01 1.02D-01. 129 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 7.37D-03 9.49D-03. 129 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 6.04D-05 7.28D-04. 129 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 3.99D-07 5.86D-05. 129 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.36D-09 6.21D-06. 52 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 2.92D-11 4.54D-07. 6 vectors produced by pass 8 Test12= 4.30D-14 1.00D-09 XBig12= 2.17D-13 3.69D-08. 3 vectors produced by pass 9 Test12= 4.30D-14 1.00D-09 XBig12= 2.06D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-15 Solved reduced A of dimension 964 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.07 Bohr**3. 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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 17.2428 24.9494 32.8139 37.1623 55.0073 56.7415 63.3393 81.9387 82.9502 102.3571 116.8491 128.5051 142.4427 145.4131 173.0422 185.7296 198.1797 200.3414 203.9997 207.5010 207.6337 222.8527 249.6068 268.3197 272.2118 290.9253 335.5034 339.4543 348.2201 358.6158 376.0951 386.0351 436.7496 441.9120 480.5087 493.2786 532.0069 543.0077 603.8345 647.2648 671.4438 709.4867 777.6537 798.3902 846.4625 895.7805 1001.1712 1007.0537 1015.4621 1016.6777 1032.1860 1051.8154 1089.7377 1091.8940 1094.9982 1118.7308 1124.3517 1126.2172 1131.9033 1142.1157 1174.3327 1175.3968 1179.0871 1184.4842 1217.3762 1244.8735 1276.4824 1282.2487 1301.8755 1325.7714 1332.4409 1333.6435 1352.3624 1417.1259 1427.4273 1429.4140 1437.0989 1452.3328 1454.9872 1461.7566 1463.9241 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Gaussian 16 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C10H26BN3O2P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.910661 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:-.9632,.3114,-.2717;-1.5989,-.5621,-1.5716;-.3686,-.9683,.6872;-2.1589,.9214,.7561;-.0299,-.7273,2.0818;-.3738,-1.5698,2.7075;1.0606,-.633,2.2207;-.5143,.1883,2.443;.4523,-2.004,.0769;.1581,-2.9972,.4595;.3244,-2.0048,-1.0127;1.5208,-1.8596,.3106;-2.4212,-1.7394,-1.3836;-2.2396,-2.1855,-.3985;-3.4998,-1.5061,-1.4692;-2.1804,-2.4983,-2.1482;-1.7517,.0542,-2.8742;-1.4397,-.6474,-3.6671;-2.8025,.3415,-3.0696;-1.1293,.9551,-2.9446;-2.603,2.296,.6403;-1.8593,2.892,.0967;-3.5681,2.3708,.1038;-2.738,2.7378,1.6427;-3.1039,.0597,1.4358;-4.0721,.0071,.9018;-2.7036,-.957,1.5291;-3.3022,.4399,2.4529;.1875,1.6513,-.8487;3.8056,1.8515,-.0292;3.2718,.7484,.496;2.2102,.5265,.3504;4.0189,-.2487,1.2962;5.3131,.0492,1.4524;3.5179,-1.2428,1.7701;6.0835,-.8664,2.2099;6.0769,-1.8635,1.746;7.1034,-.4664,2.2308;5.6912,-.9574,3.2333;.4245,2.5452,-.0695;.8514,1.4243,-1.8334;4.8627,2.0931,.1042;3.1785,2.5357,-.6062; chk=4fos_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 12 16 16 12 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 0 0 0 0 1 1 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1014 A 902 A 902 1327 1014 72 71 1474.7069514221 43 43 43 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 -0.0359487784 0.000000 1.690315 0.000000 1.706066 2.604031 0.000000 1.690624 2.816544 2.604055 0.000000 2.736594 3.979556 1.455262 3.001432 0.000000 3.572364 4.563681 2.107934 3.633302 1.104305 0.000000 3.346570 4.632494 2.122920 3.863486 1.103381 1.781071 0.000000 2.754244 4.225709 2.107561 2.467321 1.097046 1.783510 1.790043 0.000000 2.736081 3.000659 1.455667 3.979671 2.425330 2.791231 2.616460 3.367343 0.000000 3.569172 3.625245 2.108479 4.562049 2.796347 2.715433 3.083182 3.812337 1.104293 0.000000 2.751722 2.468372 2.108142 4.225927 3.366556 3.810046 3.588744 4.177926 1.097063 1.783249 0.000000 3.349988 3.867647 2.122758 4.633888 2.612316 3.069004 2.316274 3.589269 1.103280 1.781409 1.789846 0.000000 2.751014 1.448277 3.015968 3.424458 4.330338 4.577949 5.132109 4.689889 3.234226 3.410629 2.783271 4.292378 0.000000 2.807161 2.102912 2.482144 3.315536 3.627820 3.675235 4.490236 4.084832 2.739575 2.672846 2.642740 3.840557 1.096579 0.000000 3.342443 2.124873 3.839731 3.555656 5.025542 5.217291 5.930845 5.204716 4.272838 4.395854 3.883505 5.338446 1.106805 1.787735 0.000000 3.591345 2.102236 3.696396 4.486653 5.065034 5.263454 5.750807 5.574333 3.482362 3.538122 2.794150 4.489225 1.103908 1.778458 1.785000 0.000000 2.731506 1.449071 3.955003 3.754571 5.304488 5.974202 5.860002 5.460892 4.219321 4.906351 3.466275 4.951246 2.426280 3.373918 2.732083 2.688096 0.000000 3.560268 2.103249 4.495595 4.747980 5.919831 6.528598 6.396757 6.236024 4.408807 5.010393 3.464197 5.104515 2.714839 3.699962 3.132499 2.506314 1.103780 0.000000 3.348489 2.123454 4.664001 3.922520 5.946987 6.551797 6.622730 5.970542 5.098563 5.689198 4.417432 5.912820 2.705147 3.719856 2.541874 3.049624 1.106743 1.786714 0.000000 2.754322 2.099341 4.179458 3.841354 5.413315 6.236312 5.830784 5.476466 4.515172 5.372709 3.821843 5.053864 3.371273 4.192666 3.721990 3.696559 1.097230 1.784996 1.786509 0.000000 2.731181 3.751011 3.956076 1.449178 4.223646 4.918041 4.949574 3.471930 5.304926 5.972826 5.458880 5.863735 4.518159 4.614716 4.439665 5.562387 4.254678 5.345194 4.198013 4.101368 0.000000 2.756439 3.844722 4.180038 2.099451 4.515183 5.378731 5.046037 3.824096 5.414264 6.235713 5.475203 5.835073 4.894517 5.115752 4.948367 5.847879 4.109817 5.183554 4.173683 3.678794 1.097172 0.000000 3.341848 3.909885 4.661248 2.124181 5.101975 5.701900 5.910098 4.422758 5.941677 6.544254 5.961938 6.620911 4.518998 4.772592 4.184437 5.541257 4.187410 5.278224 3.843750 4.152647 1.106809 1.786567 0.000000 3.563982 4.745414 4.501336 2.102503 4.419650 5.027770 5.111265 3.476300 5.925700 6.532784 6.238719 6.406834 5.413287 5.352928 5.317401 6.488335 5.345714 6.429558 5.286946 5.177726 1.103689 1.784977 1.786646 0.000000 2.749864 3.420025 3.016507 1.448343 3.238262 3.424341 4.294099 2.781574 4.330383 4.575882 4.691581 5.132073 3.413456 3.025343 3.323734 4.499042 4.517124 5.413830 4.524213 4.887568 2.425907 3.371110 2.707601 2.710893 0.000000 3.336873 3.543778 3.835763 2.125391 4.274427 4.407301 5.337924 3.881449 5.019429 5.207285 5.200187 5.925732 3.316370 3.139465 2.870307 4.376957 4.432137 5.313431 4.182693 4.934812 2.732348 3.723840 2.545159 3.128142 1.106877 0.000000 2.807211 3.315210 2.482121 2.102978 2.739815 2.681784 3.840869 2.634346 3.628289 3.673639 4.089884 4.488301 3.029106 2.332404 3.150383 4.021426 4.617031 5.356645 4.779452 5.113452 3.373724 4.192732 3.721979 3.696655 1.096628 1.787661 0.000000 3.593227 4.483619 3.702332 2.101984 3.494029 3.560845 4.498816 2.799275 5.070987 5.268930 5.580329 5.756685 4.499397 4.019073 4.382810 5.573366 5.561573 6.488961 5.545935 5.841225 2.686944 3.694147 3.052470 2.500993 1.103853 1.784958 1.778568 0.000000 1.858023 2.934817 3.087148 2.934906 3.780612 4.830832 3.924445 3.669826 3.779927 4.829170 3.662356 3.930358 4.311413 4.562323 4.893926 4.951279 3.227110 3.984393 3.948206 2.571322 3.227933 2.573385 3.940781 3.993227 4.311116 4.889912 4.562342 4.954433 0.000000 5.017106 6.116583 5.088034 6.087427 5.081134 6.054930 4.332386 5.247774 5.110798 6.087080 5.287404 4.371190 7.314469 7.278589 8.167932 7.696944 6.496750 6.855009 7.429041 5.801397 6.458733 5.760993 7.393165 6.811672 7.286854 8.144036 7.258402 7.659935 3.715086 0.000000 4.326107 5.451243 4.029421 5.439705 3.948970 4.853422 3.126101 4.294100 3.962437 4.870938 4.306203 3.146711 6.490947 6.307430 7.402642 6.874574 6.088992 6.440301 7.055214 5.590178 6.076921 5.575165 7.040658 6.433521 6.481354 7.392328 6.299261 6.866088 3.483687 1.333218 0.000000 3.240860 4.403191 2.999652 4.405601 3.096462 4.077684 2.482756 3.451957 3.093269 4.079148 3.438267 2.483978 5.439729 5.264634 6.328178 5.888116 5.130066 5.553348 6.071019 4.710909 5.136278 4.713820 6.070492 5.571692 5.443872 6.327710 5.266367 5.900405 2.606514 2.108306 1.094319 0.000000 5.252912 6.315250 4.487659 6.310832 4.152070 4.799322 3.123179 4.696431 4.157957 4.812510 4.697266 3.131588 7.132948 6.767016 8.109214 7.440219 7.126304 7.388475 8.120357 6.777729 7.124265 6.771700 8.114622 7.395592 7.130917 8.104626 6.763712 7.443917 4.784344 2.492554 1.480780 2.183369 0.000000 6.514033 7.569277 5.822600 7.554911 5.435759 6.044664 4.374897 5.912664 5.452996 6.069642 5.931502 4.396432 8.429815 8.090943 9.413907 8.695257 8.284388 8.502611 9.294984 7.852306 8.268718 7.833408 9.278193 8.490257 8.417084 9.401395 8.079939 8.682062 5.842343 2.777728 2.360177 3.327230 1.337184 0.000000 5.163708 6.149092 4.043820 6.159372 3.598583 4.016331 2.571620 4.331225 3.583837 4.010395 4.303771 2.549236 6.742769 6.224127 7.733648 7.028507 7.142818 7.382046 8.116604 6.975305 7.159903 6.986445 8.126878 7.415983 6.756968 7.740998 6.232649 7.057750 5.130764 3.590926 2.376721 2.618411 1.209928 2.234559 0.000000 7.563178 8.568108 6.630170 8.558510 6.116398 6.514590 5.028382 6.685697 6.128202 6.535660 6.696925 5.041056 9.273976 8.821491 10.285193 9.484201 9.385485 9.549160 10.406454 9.050545 9.376568 9.037688 10.395687 9.546258 9.266439 10.276693 8.813907 9.479376 7.103304 4.194021 3.667582 4.516775 2.340762 1.416298 2.630185 0.000000 7.639594 8.462709 6.592915 8.750087 6.220681 6.528575 5.186792 6.938283 5.868689 6.162142 6.381305 4.776817 9.056904 8.594554 10.108285 9.151568 9.290352 9.342329 10.339017 9.048491 9.688336 9.397738 10.660795 9.944048 9.385226 10.354358 8.829780 9.683678 7.332839 4.702252 4.031500 4.755145 2.654266 2.080418 2.633326 1.099770 0.000000 8.481543 9.497214 7.646257 9.481095 7.139663 7.573228 6.045115 7.648750 7.158251 7.601271 7.670814 6.065737 10.266578 9.856986 11.278214 10.463934 10.234494 10.382762 11.263809 9.827643 10.216355 9.806254 11.245237 10.366540 10.251768 11.264156 9.844269 10.447408 7.861094 4.621210 4.377934 5.335304 3.230295 2.019135 3.697457 1.095709 1.800196 0.000000 7.627256 8.740068 6.572947 8.443370 5.840367 6.118475 4.751089 6.359675 6.205179 6.516859 6.922993 5.171859 9.366885 8.808839 10.338678 9.659082 9.681005 9.927799 10.656284 9.399111 9.279065 9.036903 10.325005 9.339959 9.034362 10.083997 8.565983 9.134718 7.331989 4.699934 4.031901 4.757181 2.655414 2.080406 2.635506 1.099801 1.783821 1.800181 0.000000 2.637496 4.000765 3.680576 3.161074 3.942662 5.028206 3.968725 3.570560 4.551663 5.574010 4.647862 4.555075 5.308743 5.439283 5.811410 6.045155 4.336762 5.158554 4.926499 3.634417 3.119533 2.315919 4.000190 3.601391 4.570982 5.253988 4.960410 4.968270 1.209277 3.451754 3.414028 2.727661 4.753004 5.696022 5.225157 6.989994 7.394758 7.679119 7.135478 0.000000 2.640073 3.165149 3.683212 4.002520 4.553562 5.575395 4.550997 4.656144 3.944771 5.028666 3.565085 3.978453 4.573947 4.964252 5.258587 4.967664 3.120395 3.592141 4.006480 2.319130 4.337261 3.636900 4.917406 5.166438 5.309834 5.807729 5.441875 6.049308 1.209104 3.487755 3.426482 2.724125 4.756660 5.709053 5.216108 6.997890 7.136277 7.692775 7.400455 2.133066 0.000000 6.103839 7.184103 6.089256 7.148522 5.983656 6.900411 5.134916 6.165271 6.019882 6.940544 6.215864 5.180215 8.364071 8.306791 9.239150 8.704075 7.535217 7.839244 8.479233 6.818754 7.487673 6.769326 8.435441 7.781603 8.329227 9.209665 8.281429 8.655427 4.791752 1.092613 2.119612 3.090472 2.759847 2.489518 3.963846 3.831857 4.452447 4.011693 4.447822 4.464594 4.504697 0.000000 4.713014 5.775102 5.150999 5.740149 5.307250 6.360407 4.745254 5.333306 5.339255 6.393104 5.378429 4.786114 7.087831 7.189497 7.853681 7.512465 5.967311 6.389734 6.830453 5.150122 5.919126 5.098989 6.785845 6.332653 7.054725 7.825453 7.166341 7.466601 3.128379 1.092878 2.101904 2.426852 3.475392 3.870013 4.476511 5.286268 5.769473 5.697903 5.766931 2.805780 2.855950 1.880798 0.000000 C10H26BN3O2P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.910661 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;30,36,31,33,35,34/E:(1,2,3,4,5,6)(8,9,10);/CRV:11.4;1.3,3.3,4.3,5.1/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBC3C3HC3OO1CHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s31;s31;s33;s33;s34;s36;s36;s36;s29;s29;s30;s30;/rC:1.6094,.3255,.0274;2.5276,.0031,1.4094;.7247,-1.1285,-.0906;2.5153,.238,-1.3973;.0389,-1.4566,-1.3315;.1661,-2.5287,-1.5639;-1.0439,-1.2582,-1.2576;.4506,-.8736,-2.1646;.0497,-1.658,1.0855;.1869,-2.7523,1.1422;.4622,-1.213,1.9995;-1.0349,-1.4591,1.0499;3.2168,-1.2559,1.6032;2.7603,-2.0453,.9942;4.2887,-1.1837,1.337;3.154,-1.5657,2.6609;3.0484,1.0842,2.2216;2.927,.8489,3.2932;4.1252,1.2559,2.0318;2.5082,2.0151,2.0083;3.0354,1.4397,-2.0181;2.4903,2.3211,-1.6577;4.1107,1.5819,-1.7981;2.919,1.3825,-3.1142;3.2062,-.9701,-1.7982;4.278,-.9428,-1.5231;2.7503,-1.8507,-1.33;3.1441,-1.0985,-2.8928;.7146,1.9479,.1671;-2.9784,2.3523,.1536;-2.6534,1.0611,.0851;-1.6022,.7567,.0812;-3.6301,-.0492,.0089;-4.9046,.3554,.0196;-3.3181,-1.2163,-.0577;-5.8888,-.6605,-.0517;-5.804,-1.3503,.8007;-6.8586,-.1509,-.03;-5.7869,-1.2418,-.9797;.3195,2.4478,-.8608;.3265,2.273,1.2651;-4.0211,2.6787,.1581;-2.1905,3.1079,.2051; 0.6919873 0.1878395 0.1851949 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= 998 998 998 998 998 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1077.22038077764 -1077.43015348111 -0.209772703463 -1077.64821384553 -0.218060364420 -1077.64856875668 -0.000354911151 -1077.64864216222 -0.000073405538 -1077.64865883538 -0.000016673166 -1077.64865991004 -0.000001074659 -1077.64866023175 -0.000000321707 -1077.64866029198 -0.000000060228 -1077.64866030334 -0.000000011370 -1077.64866030612 -0.000000002778 -1077.64866030636 -0.000000000242 -1077.64866030636 0.000000000003 -1077.64866031 13 0.7537 1.072761478529e+03 -5.475596457937e+03 1.850515316458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570785620 LenY= 1569756410 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. 0.7537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B C C H C O O C H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.07444 -0.00019 0.03909 -0.00023 -0.00150 0.00052 -0.00000 0.00006 -0.00149 0.00051 0.00006 -0.00001 -0.00047 0.00006 0.00010 0.00084 0.01464 0.00005 -0.00001 -0.00001 0.01463 0.00001 -0.00001 0.00007 -0.00048 0.00011 0.00006 0.00084 0.02257 -0.00049 0.01918 -0.00085 0.00169 0.00273 -0.00012 0.00021 -0.00000 0.00001 -0.00000 -0.01000 -0.01001 0.00009 0.00004 -134.82605 -0.06011 12.63056 -0.07446 -1.68828 2.32516 -0.01599 0.28177 -1.67745 2.28858 0.28856 -0.04050 -0.53032 0.28220 0.45321 3.76177 16.45334 0.24042 -0.02948 -0.06489 16.44823 0.05325 -0.06482 0.31562 -0.53788 0.48413 0.27196 3.76708 32.36799 -0.55321 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1077.6486603 S2=0.753737 S2-1=0. S2A=0.75001 RMSD=6.371e-09 Dipole=-0.5338693,-0.5382599,0.24216 Quadrupole=10.8087092,-6.9404118,-3.8682973,1.2154022,2.68893,3.0579366 PG=C01 [X(C10H26B1N3O2P1)] 0 -0.9631624128 0.3114109852 -0.271665635 0 -1.5988711445 -0.5621367002 -1.5716475781 0 -0.3685908167 -0.9683229249 0.6872018951 0 -2.1589167063 0.9214100251 0.7560896394 0 -0.029932633 -0.7273465744 2.0818443328 0 -0.3738170353 -1.569849643 2.7074805555 0 1.0605938387 -0.6329584035 2.2207438848 0 -0.5143192702 0.1883317939 2.4429713095 0 0.452306261 -2.0039936941 0.0768899095 0 0.1581261961 -2.9972197941 0.4595420741 0 0.3244271883 -2.0048276146 -1.0126939723 0 1.52083702 -1.8595696753 0.3105798871 0 -2.4212159589 -1.7393780204 -1.3836117167 0 -2.2395907945 -2.1855464551 -0.3985065212 0 -3.4997778544 -1.5061371675 -1.4691736272 0 -2.1804237631 -2.4982992555 -2.1482485851 0 -1.7517323572 0.0541701841 -2.8741853819 0 -1.4396575549 -0.6473864544 -3.6671282633 0 -2.8025208944 0.3414854242 -3.0695638649 0 -1.1293436181 0.9550550771 -2.9445659042 0 -2.6029693813 2.2960135383 0.6403301854 0 -1.8592892542 2.8919626136 0.0966659474 0 -3.568137484 2.3708013896 0.1037822531 0 -2.7379860178 2.7377530361 1.6427106476 0 -3.1039490876 0.0596574334 1.4357901413 0 -4.072051034 0.0070883185 0.901756943 0 -2.7035584059 -0.9569943055 1.5290572215 0 -3.3022494652 0.4399036643 2.4529338385 0 0.1875145916 1.6512898533 -0.848655743 0 3.8055662757 1.8514754918 -0.029208748 0 3.2718097258 0.7484027736 0.4959618707 0 2.2101551176 0.5265155407 0.3503951715 0 4.0189304241 -0.2486787979 1.2961787329 0 5.313111865 0.0492494433 1.4523643354 0 3.5178672524 -1.242810892 1.7700599554 0 6.0835427559 -0.8663994389 2.2099414869 0 6.0768870887 -1.8634909458 1.7459812039 0 7.1034047433 -0.4663664163 2.2307583513 0 5.691172738 -0.9573838877 3.2333323626 0 0.4244883405 2.5452294886 -0.069511625 0 0.8514169771 1.4242589202 -1.8333499894 0 4.862732098 2.0931241701 0.104241779 0 3.1784503765 2.5357435263 -0.60617068