Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 25-Apr-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 47 47 82 83 543 (6D, 7F) 6-31+G(d,p) 135 135 C1[X(C16H25BNO4)] C1[X(C16H25BNO4)] UM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 280.9864999999999 0 2 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.4899,-2.1658,.1251;2.9092,-1.3179,.6906;1.0375,-1.8164,-.2473;.1709,-1.5461,.9787;.5962,-.7322,1.5851;.1623,-2.4429,1.6067;.9355,-.7481,-1.251;.7333,-1.0386,-2.1986;1.511,.4835,-1.2028;1.77,.8416,.0712;1.7164,1.1782,-2.1853;2.6275,1.9929,.4067;1.9676,3.2883,-.0289;2.539,4.1316,.3764;1.9331,3.3783,-1.117;.9462,3.3537,.3663;2.6987,1.9064,1.9209;3.1155,.9418,2.2348;3.3387,2.706,2.3093;1.7026,2.0194,2.3674;3.9989,1.7935,-.2103;3.9618,1.8404,-1.3023;4.6708,2.5826,.1465;4.4187,.8264,.0936;2.5472,-3.4104,1.0075;3.5883,-3.7161,1.1614;2.1066,-3.2559,1.9981;2.0233,-4.2504,.5287;3.3341,-2.3851,-1.1254;2.9187,-3.2034,-1.7315;3.3922,-1.4943,-1.7617;4.3582,-2.6613,-.8499;-1.1717,-1.2885,.6218;-1.7213,-.0393,.5298;-1.0341,1.1254,.7252;-.0717,1.0358,.7996;-3.251,.0502,.2047;-3.8834,1.2931,.0559;-4.032,-1.1051,.0557;-5.2435,1.3825,-.23;-3.2966,2.2037,.1663;-5.3925,-1.0257,-.2303;-3.5617,-2.0808,.1671;-6.0007,.2208,-.3734;-5.7146,2.3568,-.3416;-5.9805,-1.9343,-.3416;-7.0634,.2865,-.5965; /NFS_R1/Quicomp/gaussian/g16/g16 Output=S-N-Boc-valinol_radical.log chk=S-N-Boc-valinol_radical Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 11 16 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 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 15.9949146 11.0093053 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 3 0 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 3 3 4 4 4 7 7 9 9 10 12 12 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 33 34 34 35 37 37 38 38 39 39 40 40 42 42 44 2 3 25 29 4 7 5 6 33 8 9 10 11 12 13 17 21 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 34 35 37 36 38 39 40 41 42 43 44 45 44 46 47 1.102 1.5395 1.5268 1.5247 1.5255 1.4694 1.1004 1.0948 1.413 1.0115 1.3603 1.3485 1.2207 1.4743 1.5177 1.5183 1.517 1.0964 1.0923 1.0971 1.0967 1.0953 1.0975 1.0936 1.0961 1.0972 1.0959 1.0951 1.0996 1.0998 1.0963 1.0959 1.3679 1.3663 1.5665 0.9694 1.4024 1.4024 1.3927 1.0889 1.3925 1.0889 1.3941 1.0879 1.3943 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 25 1 1 4 3 3 3 5 5 6 3 3 8 7 7 10 9 10 10 10 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 12 12 12 22 22 23 1 1 1 26 26 27 1 1 1 30 30 31 4 33 33 35 34 34 34 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 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 29 29 29 33 34 34 34 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 25 29 25 29 29 4 7 7 5 6 33 6 33 33 8 9 9 10 11 11 12 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 37 37 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 107.966 108.4412 108.7159 111.1119 110.8926 109.6344 112.4416 113.3112 112.3784 110.7506 108.6814 111.6601 107.0273 111.8137 106.6651 116.4264 127.2053 112.1933 110.8038 123.9134 125.2376 122.2839 110.3892 102.1062 109.3015 110.8122 112.8656 110.8374 108.8894 111.7102 110.6242 108.7496 107.8298 108.9408 110.6967 109.8455 110.9376 108.5722 108.6064 108.1074 111.7023 109.0935 110.4319 108.361 109.1094 108.0494 110.1312 113.1245 110.6788 107.129 107.498 108.0572 110.4796 112.8632 110.3356 107.7442 107.6945 107.5302 124.4193 124.5296 117.2854 118.174 115.5649 120.8618 121.2525 117.8856 121.2674 119.1682 119.5644 121.2609 119.1317 119.6074 119.869 120.093 120.0381 119.881 120.0979 120.0212 119.8361 120.0842 120.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 25 25 29 29 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 1 1 1 7 7 7 1 1 4 4 3 5 6 3 3 8 8 7 11 9 9 9 10 10 10 17 17 17 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 13 13 13 17 17 17 4 4 33 37 33 33 35 35 34 34 39 39 34 34 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 33 33 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 3 3 3 3 3 3 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 7 7 7 7 33 33 33 9 9 9 9 10 10 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 34 34 35 35 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 5 6 33 5 6 33 8 9 8 9 34 34 34 10 11 10 11 12 12 13 17 21 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 35 37 36 36 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -59.1893 69.6032 59.6055 -171.602 -178.1912 -49.3987 -68.4078 51.4356 172.8645 173.0834 -67.0731 54.3558 50.1528 169.9963 -68.5748 -177.9463 -57.2458 63.0785 -59.397 61.3034 -178.3722 63.6633 -175.6363 -55.3119 57.4291 -59.8718 -177.2593 -71.8481 170.8511 53.4635 102.2052 -52.8747 -128.9699 75.9503 -99.5642 25.1564 141.8395 -23.9515 158.3819 -179.9025 2.4309 167.4904 -14.8805 66.6419 -175.4924 -58.0668 170.7007 -69.1734 52.3701 58.3273 178.4533 -60.0032 -66.6532 53.4727 175.0163 58.7231 178.6123 -61.9236 176.2862 -63.8246 55.6394 -57.5951 62.2942 -178.2418 67.4882 -172.7405 -54.1309 -55.7637 64.0076 -177.3828 179.2695 -60.9592 57.6504 2.3869 -176.3818 9.5154 -171.7259 -178.1835 1.942 2.9672 -176.9073 -179.8433 0.1801 0.0354 -179.9412 179.85 -0.1199 -0.0282 -179.9981 -0.0133 -179.9958 179.9632 -0.0193 -0.0011 -179.9799 179.9686 -0.0101 -0.0171 179.9863 179.9654 -0.0312 0.0242 -179.9792 -179.9971 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 543 A 879 543 1889.2178282989 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 543 RedAO= T EigKep= 3.02D-06 NBF= 543 NBsUse= 543 1.00D-06 EigRej= -1.00D+00 NBFU= 543 Berny optimization. local minimum Step number 20 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00339 0.00397 0.00415 0.00438 0.00509 0.00535 0.00627 0.00816 0.01150 0.01323 0.01526 0.01561 0.01784 0.02068 0.02115 0.02126 0.02156 0.02165 0.02171 0.02176 0.02178 0.02413 0.03367 0.03560 0.03648 0.04092 0.04649 0.05082 0.05387 0.05446 0.05584 0.05612 0.05658 0.05676 0.05679 0.05782 0.05861 0.05915 0.05964 0.06376 0.06601 0.07430 0.07766 0.08280 0.11926 0.12377 0.14951 0.15616 0.15760 0.15962 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16018 0.16019 0.16075 0.16091 0.16193 0.16373 0.16628 0.16896 0.18332 0.18432 0.19026 0.21995 0.22000 0.22599 0.23425 0.23605 0.24479 0.24895 0.25158 0.25294 0.26333 0.26435 0.27155 0.27574 0.29306 0.29749 0.30116 0.30417 0.30634 0.31173 0.31384 0.33404 0.33613 0.33708 0.33794 0.33953 0.33995 0.34014 0.34057 0.34081 0.34129 0.34136 0.34139 0.34174 0.34201 0.34245 0.34350 0.34481 0.34801 0.34945 0.34955 0.35054 0.35056 0.35057 0.35722 0.41751 0.41865 0.42039 0.43123 0.44282 0.45584 0.45806 0.45996 0.46666 0.46889 0.49031 0.51489 0.53881 0.55803 0.63062 0.64859 0.94979 -2.75313471e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.09832 2.84140 2.88733 2.88586 2.82817 2.68510 2.10051 2.07299 2.66519 1.91681 2.58392 2.54557 2.30219 2.78432 2.86775 2.86848 2.86688 2.07182 2.06470 2.07284 2.07215 2.06994 2.07381 2.06665 2.07119 2.07368 2.07046 2.07027 2.07581 2.07590 2.07145 2.07062 2.58672 2.58143 2.95893 1.83086 2.65049 2.65037 2.63150 2.05761 2.63110 2.05754 2.63458 2.05580 2.63501 2.05580 2.05581 1.86650 1.87351 1.87689 1.96409 1.95285 1.92516 2.08945 2.07128 2.05440 1.91662 1.91855 1.98220 1.84107 1.93244 1.86705 2.08687 2.16006 1.98878 1.91133 2.17145 2.19996 2.13384 1.92385 1.78268 1.90652 1.93525 1.97116 1.93517 1.90146 1.94892 1.92961 1.89681 1.88353 1.90209 1.93181 1.91718 1.93535 1.89511 1.89552 1.88781 1.94983 1.90496 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-0.00002 -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 2.09833 2.84142 2.88732 2.88587 2.82814 2.68510 2.10052 2.07299 2.66518 1.91681 2.58392 2.54559 2.30219 2.78436 2.86776 2.86847 2.86688 2.07182 2.06469 2.07284 2.07215 2.06994 2.07380 2.06664 2.07119 2.07368 2.07046 2.07027 2.07582 2.07590 2.07145 2.07062 2.58671 2.58138 2.95896 1.83087 2.65048 2.65037 2.63151 2.05761 2.63110 2.05754 2.63458 2.05580 2.63501 2.05580 2.05581 1.86651 1.87350 1.87689 1.96412 1.95282 1.92515 2.08947 2.07127 2.05438 1.91661 1.91858 1.98218 1.84111 1.93238 1.86708 2.08684 2.16002 1.98878 1.91132 2.17144 2.19999 2.13396 1.92388 1.78265 1.90659 1.93522 1.97117 1.93512 1.90147 1.94892 1.92961 1.89680 1.88352 1.90209 1.93179 1.91718 1.93536 1.89511 1.89553 1.88781 1.94983 1.90495 1.92536 1.89162 1.90447 1.88624 1.91757 1.96739 1.93370 1.87174 1.88137 1.88905 1.93036 1.96296 1.92090 1.88384 1.88423 1.87900 2.16384 2.17371 2.04631 2.06294 2.02940 2.10962 2.11575 2.05781 2.11631 2.08006 2.08682 2.11615 2.07947 2.08757 2.09206 2.09608 2.09504 2.09233 2.09604 2.09482 2.09171 2.09572 2.09575 -1.37068 1.37433 0.68240 -2.85577 2.86160 -0.67657 -1.12684 0.95954 3.07941 3.10741 -1.08940 1.03047 0.91312 2.99950 -1.16381 -3.11820 -1.01049 1.08447 -1.07353 1.03418 3.12914 1.12712 -3.04835 -0.95339 1.10604 -0.91204 -3.00296 -1.64274 2.62236 0.53144 1.65929 -1.13580 -1.87092 1.61717 -1.57441 0.59124 2.58883 -0.33198 2.83972 3.13874 0.02725 2.94194 -0.23037 1.16069 -3.06491 -1.01489 2.99508 -1.19289 0.92802 1.03402 3.12924 -1.03304 -1.15006 0.94516 3.06606 1.03916 3.13169 -1.06579 3.08863 -1.10202 0.98369 -0.99031 1.10222 -3.09525 1.19120 -3.00037 -0.93039 -0.95647 1.13514 -3.07807 -3.14061 -1.04900 1.02098 0.06577 -3.05270 0.20031 -2.96461 -3.10837 0.03411 0.05483 -3.08587 -3.14063 0.00182 0.00010 -3.14064 3.14153 -0.00002 0.00081 -3.14074 -0.00069 -3.14143 3.14004 -0.00069 -0.00111 3.14125 3.14043 -0.00039 0.00039 -3.14118 3.14112 -0.00045 0.00050 -3.14112 3.14132 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.001286 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.371781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 3 3 4 4 4 7 7 9 9 10 12 12 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 33 34 34 35 37 37 38 38 39 39 40 40 42 42 44 2 3 25 29 4 7 5 6 33 8 9 10 11 12 13 17 21 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 34 35 37 36 38 39 40 41 42 43 44 45 44 46 47 1.1104 1.5036 1.5279 1.5271 1.4966 1.4209 1.1115 1.097 1.4104 1.0143 1.3674 1.3471 1.2183 1.4734 1.5176 1.5179 1.5171 1.0964 1.0926 1.0969 1.0965 1.0954 1.0974 1.0936 1.096 1.0973 1.0956 1.0955 1.0985 1.0985 1.0962 1.0957 1.3688 1.366 1.5658 0.9689 1.4026 1.4025 1.3925 1.0888 1.3923 1.0888 1.3942 1.0879 1.3944 1.0879 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 25 1 1 4 3 3 3 5 5 6 3 3 8 7 7 10 9 10 10 10 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 12 12 12 22 22 23 1 1 1 26 26 27 1 1 1 30 30 31 4 33 33 35 34 34 34 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 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 29 29 29 33 34 34 34 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 25 29 25 29 29 4 7 7 5 6 33 6 33 33 8 9 9 10 11 11 12 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 37 37 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 106.9426 107.344 107.5378 112.5338 111.8899 110.3033 119.7169 118.6756 117.7084 109.8142 109.925 113.5718 105.4853 110.7204 106.9743 119.5689 123.7621 113.9487 109.5114 124.4151 126.0485 122.2603 110.2282 102.1402 109.2354 110.8817 112.9393 110.8773 108.9458 111.6649 110.5584 108.679 107.9184 108.9816 110.6846 109.8461 110.8873 108.5816 108.6056 108.1634 111.7169 109.1459 110.3145 108.3814 109.1177 108.0741 109.8676 112.7229 110.7933 107.2431 107.7944 108.2351 110.6025 112.4684 110.0596 107.9356 107.9583 107.6594 123.9851 124.5461 117.2455 118.1957 116.2734 120.8716 121.2243 117.9041 121.2554 119.1787 119.5659 121.2462 119.1449 119.6089 119.8662 120.0967 120.0372 119.8817 120.0941 120.0242 119.8464 120.0762 120.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 2 25 25 29 29 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 1 1 1 7 7 7 1 1 4 4 3 5 6 3 3 8 8 7 11 9 9 9 10 10 10 17 17 17 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 13 13 13 17 17 17 4 4 33 37 33 33 35 35 34 34 39 39 34 34 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 33 33 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 3 3 3 3 3 3 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 7 7 7 7 33 33 33 9 9 9 9 10 10 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 34 34 35 35 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 5 6 33 5 6 33 8 9 8 9 34 34 34 10 11 10 11 12 12 13 17 21 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 35 37 36 36 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 -78.5191 78.7606 39.1126 -163.6076 163.9722 -38.7481 -64.5664 54.974 176.4343 178.0396 -62.4201 59.0402 52.3152 171.8556 -66.6841 -178.6753 -57.9126 62.1199 -61.524 59.2387 179.2712 64.5635 -174.6738 -54.6413 63.3739 -52.2504 -172.0493 -94.1218 150.2539 30.4551 95.0626 -65.0981 -107.2021 92.6373 -90.2075 33.8793 148.3308 -19.0066 162.7168 179.8372 1.5607 168.5622 -13.1963 66.5011 -175.6057 -58.1454 171.6123 -68.3409 53.1779 59.2501 179.2969 -59.1843 -65.8939 54.153 175.6717 59.5431 179.4367 -61.0611 176.9688 -63.1376 56.3646 -56.734 63.1596 -177.3381 68.2495 -171.9102 -53.3084 -54.7976 65.0428 -176.3554 -179.9439 -60.1035 58.4983 3.7614 -174.9124 11.4791 -169.8587 -178.103 1.9473 3.1364 -176.8133 -179.9459 0.1032 0.0055 -179.9454 179.9976 0.0 0.0465 -179.9511 -0.0398 -179.9904 179.911 -0.0397 -0.0638 179.9803 179.9337 -0.0221 0.0226 -179.9761 179.9733 -0.0254 0.0284 -179.9729 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.4899,-2.1658,.1251;2.9092,-1.3179,.6906;1.0375,-1.8164,-.2473;.1709,-1.5461,.9787;.5962,-.7322,1.585;.1623,-2.4429,1.6067;.9355,-.7481,-1.251;.7333,-1.0386,-2.1986;1.511,.4835,-1.2028;1.7701,.8416,.0712;1.7164,1.1782,-2.1853;2.6275,1.9929,.4067;1.9676,3.2883,-.0289;2.539,4.1316,.3764;1.9331,3.3783,-1.117;.9462,3.3537,.3663;2.6987,1.9064,1.9209;3.1155,.9418,2.2348;3.3387,2.706,2.3093;1.7026,2.0194,2.3674;3.9989,1.7935,-.2103;3.9618,1.8404,-1.3023;4.6708,2.5826,.1465;4.4187,.8264,.0936;2.5472,-3.4104,1.0075;3.5883,-3.7161,1.1614;2.1066,-3.256,1.9981;2.0233,-4.2503,.5287;3.3341,-2.3851,-1.1254;2.9187,-3.2034,-1.7315;3.3922,-1.4943,-1.7617;4.3582,-2.6613,-.8499;-1.1717,-1.2885,.6218;-1.7213,-.0393,.5298;-1.0341,1.1254,.7252;-.0717,1.0358,.7996;-3.251,.0502,.2047;-3.8834,1.2931,.0559;-4.032,-1.1051,.0557;-5.2435,1.3825,-.23;-3.2966,2.2037,.1662;-5.3925,-1.0257,-.2303;-3.5617,-2.0808,.1671;-6.0007,.2207,-.3734;-5.7145,2.3568,-.3416;-5.9805,-1.9343,-.3416;-7.0634,.2865,-.5965; 0.000000 1.102016 0.000000 1.539504 2.152006 0.000000 2.547588 2.762798 1.525483 0.000000 2.787909 2.548081 2.174309 1.100448 0.000000 2.772988 3.106444 2.143751 1.094831 1.765004 0.000000 2.513875 2.826641 1.469395 2.488579 2.856324 3.411234 0.000000 3.123424 3.627658 2.122570 3.266395 3.798527 4.096162 1.011533 0.000000 3.120969 2.963977 2.535130 3.267138 3.175983 4.275057 1.360319 1.978179 0.000000 3.092762 2.518858 2.775398 3.013622 2.479206 3.966160 2.229751 3.124375 1.348454 0.000000 4.137488 3.990544 3.631092 4.452167 4.372680 5.468753 2.278960 2.425060 1.220730 2.282105 0.000000 4.170529 3.334951 4.179344 4.345927 3.597382 5.214796 3.622750 4.423305 2.472935 1.474266 2.865705 0.000000 5.481238 4.756262 5.193374 5.255037 4.544279 6.227485 4.341854 4.995305 3.074636 2.456778 3.027464 1.517654 0.000000 6.302626 5.471149 6.166269 6.181246 5.375167 7.098393 5.388141 6.051665 4.106047 3.392511 3.995227 2.140726 1.096385 0.000000 5.708709 5.125862 5.342580 5.634449 5.097501 6.666366 4.247383 4.702953 2.926609 2.805936 2.455257 2.173236 1.092339 1.779094 0.000000 5.736350 5.077629 5.207202 4.998456 4.278158 5.979460 4.409186 5.090819 3.319480 2.660193 3.440442 2.163288 1.097084 1.772637 1.781789 0.000000 4.455456 3.457479 4.617337 4.381498 3.390526 5.044685 4.496252 5.431925 3.632155 2.327580 4.284365 1.518313 2.499199 2.713365 3.461393 2.753610 0.000000 3.807802 2.744728 4.252824 4.054425 3.093776 4.535701 4.445117 5.408485 3.821176 2.549782 4.642240 2.164453 3.456609 3.736372 4.309143 3.743505 1.096654 0.000000 5.406060 4.358521 5.681876 5.466799 4.457242 6.090523 5.512009 6.413363 4.540359 3.308472 5.016724 2.152731 2.772456 2.531384 3.763967 3.149359 1.095349 1.779779 0.000000 4.812894 3.924994 4.689650 4.121640 3.067220 4.781623 4.619639 5.580311 3.891314 2.581619 4.629836 2.168109 2.724511 3.020782 3.747138 2.521268 1.097492 1.781901 1.775253 0.000000 4.250373 3.417647 4.669343 5.217347 4.602298 5.997380 4.114304 4.757944 2.981771 2.439951 3.080410 1.517033 2.528616 2.818249 2.757037 3.476444 2.499066 2.735742 2.759950 3.459659 0.000000 4.500372 3.880035 4.799637 5.571554 5.126613 6.422223 3.982639 4.417537 2.803117 2.772694 2.501960 2.173554 2.773986 3.176845 2.552459 3.764039 3.462448 3.746256 3.765834 4.313139 1.093607 0.000000 5.225295 4.314323 5.718986 6.163430 5.446068 6.907564 5.196056 5.840870 4.026294 3.383957 4.017177 2.142557 2.799356 2.645184 3.118432 3.809901 2.737671 3.077653 2.543192 3.749701 1.096061 1.775525 0.000000 3.560150 2.689505 4.305020 4.945325 4.389219 5.576296 4.052153 4.723818 3.202057 2.648798 3.552404 2.160399 3.476225 3.812826 3.762417 4.303431 2.731970 2.509234 3.099800 3.737783 1.097189 1.784776 1.774932 0.000000 1.526780 2.147084 2.528710 3.020414 3.363381 2.642448 3.845286 4.381209 4.595869 4.422659 5.651562 5.437263 6.803193 7.568412 7.139813 6.980495 5.396827 4.557544 6.303303 5.660909 5.538191 5.908244 6.416163 4.721100 0.000000 2.164210 2.536530 3.478423 4.052199 4.246778 3.681896 4.654647 5.158442 5.247989 5.026590 6.217625 5.838306 7.287352 7.956368 7.632866 7.589089 5.742862 4.803310 6.528636 6.156818 5.692616 6.089643 6.471093 4.739649 1.095906 0.000000 2.200818 2.471774 2.873498 2.776593 2.970006 2.143461 4.268197 4.941181 4.958259 4.540477 6.108638 5.509536 6.852442 7.575835 7.331235 6.906272 5.196780 4.323812 6.095873 5.303699 5.827116 6.348800 6.640199 5.063497 1.095109 1.762729 0.000000 2.173930 3.067572 2.738229 3.308559 3.940750 2.809283 4.076295 4.406556 5.066565 5.118683 6.076971 6.273648 7.559480 8.399210 7.804624 7.681659 6.348219 5.573357 7.300101 6.541706 6.401353 6.648849 7.337850 5.630352 1.099631 1.770557 1.776228 0.000000 1.524662 2.148791 2.523646 3.890618 4.192192 4.186639 2.906670 3.119118 3.399817 3.780119 4.054333 4.691886 5.937789 6.734634 5.931193 6.392242 5.300973 4.733589 6.141371 5.853340 4.328952 4.275482 5.299234 3.602228 2.493997 2.658145 3.467238 2.816647 0.000000 2.169672 3.069467 2.768648 4.200236 4.743412 4.395380 3.192534 3.111342 3.981785 4.575003 4.566198 5.626598 6.778339 7.641347 6.683351 7.161486 6.284752 5.740453 7.171152 6.749674 5.333824 5.168346 6.330391 4.671225 2.771850 3.013320 3.817382 2.646946 1.099791 0.000000 2.196655 2.505665 2.818139 4.229589 4.427088 4.762186 2.617824 2.732798 2.786236 3.383335 3.182760 4.177006 5.282546 6.078672 5.126994 5.832150 5.060315 4.688595 5.849642 5.678979 3.685665 3.413966 4.679350 3.143463 3.471971 3.676920 4.346604 3.836149 1.096292 1.773783 0.000000 2.164944 2.505550 3.479106 4.703315 4.878853 4.867069 3.941622 4.194313 4.256953 4.451674 4.848184 5.122204 6.464358 7.138485 6.513790 7.021510 5.594237 4.903309 6.310987 6.270045 4.514831 4.541724 5.346865 3.613630 2.700226 2.398085 3.678982 3.142841 1.095922 1.772924 1.768241 0.000000 3.797864 4.081585 2.432031 1.412978 2.088796 2.020503 2.870490 3.412671 3.696752 3.673476 4.722911 5.024768 5.588031 6.573272 5.868730 5.108931 5.184166 5.094776 6.256816 4.717163 6.076757 6.312291 7.024703 6.000418 4.299017 5.370476 4.063569 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AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5506,2.1951,-.0979;3.084,1.4003,-.6606;1.1489,1.7027,.1336;.146,1.7708,-.9752;.471,1.1225,-1.8176;.1105,2.7877,-1.3852;.9193,.764,1.1753;.6239,1.092,2.0885;1.4255,-.5062,1.1788;1.7845,-.8509,-.073;1.5003,-1.2148,2.1669;2.5849,-2.0546,-.3583;1.7898,-3.304,-.027;2.3408,-4.1818,-.3846;1.6289,-3.4063,1.0488;.8169,-3.287,-.5332;2.8128,-1.9392,-1.8545;3.3405,-1.0087,-2.0953;3.4163,-2.7835,-2.205;1.8592,-1.9515,-2.3976;3.8982,-1.972,.3966;3.7499,-2.0548,1.477;4.5507,-2.7914,.0736;4.4061,-1.0249,.175;2.5926,3.4628,-.9498;3.6284,3.8021,-1.0616;2.1907,3.3091,-1.9573;2.0238,4.2724,-.4726;3.3013,2.4132,1.214;2.8002,3.1772,1.8238;3.3736,1.4977,1.8124;4.321,2.7587,1.0105;-1.165,1.4439,-.5709;-1.681,.1764,-.6001;-.9757,-.9392,-.9523;-.0155,-.8338,-1.0268;-3.1935,.0095,-.2312;-3.7906,-1.2592,-.1982;-3.9939,1.1197,.0753;-5.1352,-1.4168,.1278;-3.1881,-2.1357,-.4318;-5.3389,.9718,.4034;-3.5513,2.1143,.055;-5.9119,-.2991,.4297;-5.579,-2.4098,.1478;-5.9424,1.846,.6382;-6.9627,-.4182,.6852; 0.4165623 0.1671481 0.1366515 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= 540 540 540 540 540 MxSgAt= 47 MxSgA2= 47. 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 NBasis= 543 RedAO= T EigKep= 3.08D-06 NBF= 543 NBsUse= 543 1.00D-06 EigRej= -1.00D+00 NBFU= 543 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= 540 540 540 540 540 MxSgAt= 47 MxSgA2= 47. 1 0.7545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O B O H C C C C H C H C H H H 13 1 13 13 1 1 14 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 11 17 1 13 13 13 13 1 13 1 13 1 1 1 -0.00607 0.01825 0.27246 -0.01322 0.01928 0.00573 0.00399 0.00898 0.03850 0.00349 0.00045 0.00015 0.00008 0.00001 -0.00000 0.00000 0.00085 0.00008 0.00013 0.00002 0.00039 -0.00001 0.00005 0.00008 0.00710 -0.00042 -0.00007 -0.00021 0.00814 -0.00014 -0.00012 -0.00036 0.00481 -0.00031 0.00036 -0.00010 0.00026 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -6.82855 81.56123 306.30059 -14.85965 86.20124 25.61101 1.28798 40.15875 43.28697 -2.11746 -0.27470 0.16845 0.09526 0.02698 -0.01411 0.00167 0.95106 0.34325 0.58615 0.07731 0.43938 -0.03937 0.23250 0.33544 7.98443 -1.89130 -0.31250 -0.94375 9.14713 -0.60698 -0.52652 -1.61514 -2.91412 -0.43962 -0.21694 -0.42909 0.29622 -0.01471 -0.01141 0.01306 0.01215 0.00925 -0.00889 -0.00356 0.00198 -0.00107 0.01528 -2.43660 29.10308 109.29567 -5.30229 30.75875 9.13864 0.45958 14.32964 15.44587 -0.75556 -0.09802 0.06011 0.03399 0.00963 -0.00504 0.00059 0.33936 0.12248 0.20915 0.02759 0.15678 -0.01405 0.08296 0.11969 2.84904 -0.67486 -0.11151 -0.33675 3.26392 -0.21658 -0.18788 -0.57632 -1.03983 -0.15687 -0.07741 -0.15311 0.10570 -0.00525 -0.00407 0.00466 0.00434 0.00330 -0.00317 -0.00127 0.00071 -0.00038 0.00545 -2.27776 27.20590 102.17088 -4.95665 28.75364 8.54291 0.42962 13.39552 14.43898 -0.70631 -0.09163 0.05619 0.03177 0.00900 -0.00471 0.00056 0.31724 0.11450 0.19552 0.02579 0.14656 -0.01313 0.07756 0.11189 2.66332 -0.63087 -0.10424 -0.31480 3.05115 -0.20247 -0.17563 -0.53875 -0.97205 -0.14664 -0.07236 -0.14313 0.09881 -0.00491 -0.00381 0.00436 0.00405 0.00309 -0.00297 -0.00119 0.00066 -0.00036 0.00510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.021035 0.009314 -0.246474 -0.004292 -0.003849 -0.006561 -0.010906 -0.012998 -0.010532 -0.007024 -0.009388 -0.001088 -0.000957 -0.000507 -0.000906 -0.000979 -0.001040 -0.000583 -0.000387 -0.001168 -0.000031 0.000182 0.000157 0.001183 -0.001131 0.002072 -0.002633 -0.002921 0.013647 0.005026 0.005529 0.005673 0.020880 0.003144 -0.000218 -0.001881 0.002047 0.000819 0.002063 0.000511 0.000393 0.000997 0.002909 0.000712 0.000320 0.000858 0.000429 -0.013663 -0.004502 0.369650 -0.000409 -0.003283 -0.008794 0.028651 -0.003622 0.031687 0.010164 0.017406 0.002844 0.001883 0.001070 0.001719 0.001870 0.001909 0.000781 0.000721 0.001427 0.001610 0.000796 0.000594 0.000602 -0.002476 -0.000422 -0.002009 0.007579 -0.008762 -0.003382 -0.004487 -0.002744 -0.011185 0.000055 0.000535 0.004466 -0.000820 0.000060 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0.000000 0.000006 -0.000004 0.257 -0.5706 0.78 0.3991 0.7977 0.4521 0.8801 -0.1951 -0.4328 -0.0169 -0.0147 0.0316 -2.269 -1.974 4.243 -0.81 -0.704 1.514 -0.757 -0.659 1.415 1 C 13 0.3107 -0.4327 0.8463 0.3925 0.8693 0.3004 0.8657 -0.2388 -0.4399 -0.0101 -0.0046 0.0147 -5.392 -2.433 7.825 -1.924 -0.868 2.792 -1.799 -0.812 2.61 2 H 1 -0.2288 -0.6129 0.7563 0.8865 0.1898 0.422 -0.4023 0.767 0.4999 -0.4895 -0.4808 0.9704 -65.69 -64.523 130.213 -23.44 -23.023 46.463 -21.912 -21.522 43.434 3 C 13 -0.0539 0.7655 -0.6411 0.8609 -0.2897 -0.4182 0.5059 0.5745 0.6435 -0.0202 -0.0194 0.0396 -2.716 -2.604 5.32 -0.969 -0.929 1.898 -0.906 -0.868 1.775 4 C 13 0.2754 0.797 -0.5375 0.947 -0.321 0.0092 0.1652 0.5116 0.8432 -0.0104 -0.0038 0.0143 -5.56 -2.051 7.612 -1.984 -0.732 2.716 -1.855 -0.684 2.539 5 H 1 0.7449 0.6522 -0.1403 -0.5523 0.7209 0.4187 0.3742 -0.2344 0.8972 -0.0121 -0.0093 0.0214 -6.473 -4.936 11.409 -2.31 -1.761 4.071 -2.159 -1.647 3.806 6 H 1 0.7172 0.2441 -0.6527 0.5878 0.2914 0.7547 -0.3744 0.9249 -0.0655 -0.0202 -0.0163 0.0365 -0.779 -0.629 1.408 -0.278 -0.225 0.503 -0.26 -0.21 0.47 7 N 14 0.9893 -0.1459 0.0012 0.1278 0.8704 0.4755 -0.0704 -0.4703 0.8797 -0.0132 -0.0117 0.0249 -7.049 -6.228 13.278 -2.515 -2.222 4.738 -2.351 -2.078 4.429 8 H 1 0.2242 0.2076 0.9522 0.897 0.3381 -0.2849 -0.3811 0.9179 -0.1105 -0.0222 -0.0192 0.0413 -2.976 -2.572 5.548 -1.062 -0.918 1.98 -0.993 -0.858 1.85 9 C 13 0.8783 0.2073 0.4307 -0.4296 -0.0528 0.9015 -0.2096 0.9769 -0.0427 -0.0093 -0.0018 0.0111 0.674 0.128 -0.801 0.24 0.045 -0.286 0.225 0.043 -0.267 10 O 17 0.9169 0.391 0.0796 -0.1506 0.1546 0.9764 -0.3695 0.9073 -0.2006 -0.0148 -0.0093 0.0242 1.074 0.675 -1.749 0.383 0.241 -0.624 0.358 0.225 -0.583 11 O 17 0.8024 0.2531 0.5405 -0.4425 -0.3554 0.8233 -0.4005 0.8998 0.1732 -0.0021 -0.0019 0.004 -0.284 -0.249 0.533 -0.101 -0.089 0.19 -0.095 -0.083 0.178 12 C 13 0.9313 0.1401 0.3363 -0.3253 -0.0959 0.9407 -0.164 0.9855 0.0438 -0.0011 -9.0E-4 0.002 -0.141 -0.123 0.264 -0.05 -0.044 0.094 -0.047 -0.041 0.088 13 C 13 0.9091 0.1846 0.3735 -0.3403 -0.1881 0.9213 -0.2403 0.9646 0.1082 -6.0E-4 -6.0E-4 0.0012 -0.328 -0.309 0.637 -0.117 -0.11 0.227 -0.109 -0.103 0.213 14 H 1 0.9861 0.1661 0.0041 -0.0249 0.1235 0.992 -0.1643 0.9783 -0.1259 -0.001 -9.0E-4 0.0018 -0.524 -0.456 0.98 -0.187 -0.163 0.35 -0.175 -0.152 0.327 15 H 1 0.9697 0.0082 -0.2441 0.2431 -0.1261 0.9618 0.0229 0.992 0.1243 -0.001 -9.0E-4 0.0019 -0.525 -0.497 1.022 -0.187 -0.177 0.365 -0.175 -0.166 0.341 16 H 1 0.3188 -0.2968 0.9001 0.8938 0.41 -0.1814 -0.3153 0.8624 0.396 -0.0016 -0.0015 0.0031 -0.216 -0.199 0.415 -0.077 -0.071 0.148 -0.072 -0.066 0.138 17 C 13 0.4751 -0.3477 0.8084 0.7525 0.6368 -0.1683 -0.4562 0.6882 0.5641 -0.0019 -0.0015 0.0035 -1.023 -0.818 1.841 -0.365 -0.292 0.657 -0.341 -0.273 0.614 18 H 1 0.097 -0.444 0.8908 0.9071 0.4077 0.1045 -0.4095 0.7979 0.4423 -8.0E-4 -8.0E-4 0.0016 -0.427 -0.419 0.846 -0.152 -0.149 0.302 -0.143 -0.14 0.282 19 H 1 -0.3632 -0.5422 0.7578 0.9205 -0.0828 0.3819 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-0.676 -0.556 1.232 -0.632 -0.52 1.152 26 H 1 -0.2982 0.8903 0.3442 0.8765 0.1125 0.4681 -0.378 -0.4413 0.8139 -0.0048 -0.0046 0.0094 -2.544 -2.466 5.01 -0.908 -0.88 1.788 -0.849 -0.823 1.671 27 H 1 0.5427 0.087 0.8354 0.7265 -0.5479 -0.4148 0.4217 0.832 -0.3606 -0.0078 -0.0058 0.0135 -4.149 -3.07 7.219 -1.481 -1.096 2.576 -1.384 -1.024 2.408 28 H 1 0.1561 0.8606 -0.4848 -0.3455 0.5074 0.7895 0.9254 0.0442 0.3765 -0.009 -0.0084 0.0174 -1.201 -1.129 2.33 -0.429 -0.403 0.831 -0.401 -0.377 0.777 29 C 13 0.0085 0.7619 -0.6476 0.6555 -0.4933 -0.5718 0.7551 0.4197 0.5037 -0.0074 -0.0056 0.0131 -3.963 -3.004 6.967 -1.414 -1.072 2.486 -1.322 -1.002 2.324 30 H 1 0.1978 0.9791 0.0476 -0.5077 0.0608 0.8594 0.8385 -0.1942 0.5091 -0.0051 -0.0049 0.0099 -2.696 -2.605 5.301 -0.962 -0.929 1.891 -0.899 -0.869 1.768 31 H 1 0.031 -0.6966 0.7168 -0.2688 0.6849 0.6773 0.9627 0.2136 0.166 -0.0035 -0.0028 0.0063 -1.87 -1.516 3.386 -0.667 -0.541 1.208 -0.624 -0.506 1.129 32 H 1 -0.0938 0.8211 -0.563 -0.2353 0.5312 0.8139 0.9674 0.2088 0.1434 -0.0146 -0.0084 0.0229 1.054 0.606 -1.66 0.376 0.216 -0.592 0.352 0.202 -0.554 33 O 17 0.1007 -0.4709 0.8764 -0.5972 0.6759 0.4318 0.7957 0.5669 0.2132 -0.0039 -0.0025 0.0064 -0.675 -0.426 1.101 -0.241 -0.152 0.393 -0.225 -0.142 0.367 34 B 11 0.7446 -0.6401 0.1894 0.0931 0.3805 0.9201 0.661 0.6675 -0.3429 -0.0058 -0.0011 0.0069 0.42 0.079 -0.499 0.15 0.028 -0.178 0.14 0.026 -0.166 35 O 17 0.9191 -0.3872 -0.0729 -0.0263 -0.245 0.9692 0.3931 0.8888 0.2353 -0.0034 -0.0031 0.0065 -1.825 -1.664 3.489 -0.651 -0.594 1.245 -0.609 -0.555 1.164 36 H 1 -0.3554 0.8863 -0.2968 -0.1984 0.2388 0.9506 0.9134 0.3967 0.0909 -0.0015 -0.0012 0.0027 -0.202 -0.166 0.368 -0.072 -0.059 0.131 -0.067 -0.055 0.123 37 C 13 0.0538 -0.1184 0.9915 -0.5619 0.8172 0.1281 0.8255 0.564 0.0226 -9.0E-4 -6.0E-4 0.0015 -0.119 -0.08 0.199 -0.042 -0.029 0.071 -0.04 -0.027 0.066 38 C 13 -0.0501 -0.0655 0.9966 -0.1869 0.9808 0.0551 0.9811 0.1835 0.0614 -0.0013 -9.0E-4 0.0022 -0.168 -0.125 0.293 -0.06 -0.044 0.104 -0.056 -0.042 0.098 39 C 13 -0.4729 0.8799 0.0471 -0.0041 -0.0557 0.9984 0.8811 0.472 0.0299 -4.0E-4 -3.0E-4 8.0E-4 -0.06 -0.045 0.106 -0.022 -0.016 0.038 -0.02 -0.015 0.035 40 C 13 -0.5383 0.6305 -0.5592 -0.4252 0.3697 0.8261 0.7276 0.6825 0.0691 -7.0E-4 -7.0E-4 0.0013 -0.363 -0.352 0.716 -0.13 -0.126 0.255 -0.121 -0.118 0.239 41 H 1 -0.1486 0.9881 -0.0396 -0.0446 0.0333 0.9984 0.9879 0.1502 0.0391 -6.0E-4 -5.0E-4 0.001 -0.077 -0.062 0.139 -0.027 -0.022 0.05 -0.026 -0.021 0.046 42 C 13 0.087 0.7264 -0.6818 -0.0858 0.6873 0.7213 0.9925 -0.0042 0.1221 -0.0015 -0.0014 0.003 -0.816 -0.772 1.588 -0.291 -0.275 0.566 -0.272 -0.257 0.53 43 H 1 0.0609 -0.0567 0.9965 -0.3017 0.9506 0.0726 0.9514 0.3051 -0.0408 -5.0E-4 -3.0E-4 8.0E-4 -0.073 -0.036 0.109 -0.026 -0.013 0.039 -0.024 -0.012 0.037 44 C 13 -0.5197 0.8024 -0.2935 -0.1574 0.2477 0.956 0.8397 0.543 -0.0024 -3.0E-4 -3.0E-4 6.0E-4 -0.155 -0.152 0.307 -0.055 -0.054 0.109 -0.052 -0.051 0.102 45 H 1 0.0043 -0.7029 0.7113 -0.0099 0.7113 0.7029 0.9999 0.0101 0.004 -4.0E-4 -4.0E-4 9.0E-4 -0.232 -0.226 0.458 -0.083 -0.081 0.163 -0.077 -0.075 0.153 46 H 1 1.88500816e+00 7.95446026e-01 -1.25074361e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6 1 6 6 1 1 7 1 6 8 8 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 5 8 1 6 6 6 6 1 6 1 6 1 1 1 -0.011936679 -0.014737237 -0.011952956 -0.001922058 0.002621173 0.000428191 0.021318022 0.045651833 0.022963115 -0.007114746 -0.016742585 -0.016291269 0.002760608 0.001122657 -0.000347149 -0.000128323 0.000148466 0.001640596 -0.006832430 -0.022427837 0.002325442 -0.000239996 -0.000462166 -0.002194857 0.002673871 0.005733920 0.000322432 -0.000457268 -0.001004254 -0.000808596 -0.000568500 -0.001707701 0.001172333 0.000447415 0.000652834 0.000165646 -0.000084213 -0.000079733 -0.000024673 -0.000011347 -0.000057925 -0.000027887 0.000004791 0.000029434 -0.000023228 0.000010829 0.000018446 -0.000005359 -0.000129733 -0.000101656 -0.000072587 0.000040779 -0.000012914 0.000049650 -0.000011719 -0.000041383 -0.000038284 0.000016532 0.000029723 0.000017550 -0.000112994 -0.000067461 -0.000054848 0.000034923 0.000016437 -0.000009870 -0.000044468 -0.000036857 -0.000007798 0.000064757 0.000019436 0.000014470 0.000652402 -0.001854966 0.001038559 0.000103953 0.000191831 0.000218082 -0.000003047 0.000071978 -0.000048621 0.000423744 0.000796852 0.000286211 0.001688987 -0.000441143 -0.001251452 0.000313234 0.000598813 0.000592942 -0.000002333 -0.000021936 0.000081222 0.000090397 0.000198905 0.000058751 -0.000890358 0.001613308 0.001667622 -0.000480953 0.000139382 0.000100404 0.000330500 -0.000132404 0.000018751 -0.000161106 0.000326155 -0.000007576 0.000076608 -0.000039493 -0.000034080 0.000026158 0.000033919 0.000008800 0.000023487 -0.000033197 0.000009256 0.000001421 -0.000005779 0.000001203 -0.000009385 0.000004671 -0.000001381 0.000013175 -0.000003248 0.000000693 -0.000010567 -0.000006297 0.000000342 0.000014753 -0.000002536 0.000010749 0.000007639 -0.000004524 0.000002520 0.000008746 0.000004565 0.000004017 0.000004488 0.000000496 0.000002923 0.045651833 0.005842434 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7548 0.7548 0.7548 0.7549 0.7549 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 open 1 1 1 -1004.77278902047 -1004.77279000006 -0.000000979591 -1004.77279001343 -0.000000013371 -1004.77279001975 -0.000000006320 -1004.77279002038 -0.000000000627 -1004.77279002049 -0.000000000111 -1004.77279002053 -0.000000000039 -1004.77279002053 0.000000000001 -1004.77279002054 -0.000000000016 -1004.77279002 9 0.7550 9.942860849518e+02 -6.117404383772e+03 2.228314735446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572261096 LenY= 1571965704 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. 0.7550 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O B O H C C C C H C H C H H H 13 1 13 13 1 1 14 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 11 17 1 13 13 13 13 1 13 1 13 1 1 1 -0.01840 0.02308 0.10683 -0.02272 0.02527 0.01254 -0.02386 0.01469 0.04418 0.00379 0.00013 0.00029 0.00004 0.00001 -0.00001 0.00000 0.00112 0.00004 0.00008 -0.00001 0.00023 -0.00001 0.00001 0.00004 0.00927 -0.00045 -0.00015 -0.00012 0.01399 -0.00023 -0.00021 -0.00013 0.00324 -0.00041 0.00014 -0.00002 0.00026 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -20.68631 103.17056 120.09378 -25.54406 112.95592 56.03843 -7.70806 65.66428 49.66756 -2.30049 -0.07701 0.32327 0.04606 0.05578 -0.04246 0.00090 1.26215 0.18419 0.35771 -0.04531 0.26121 -0.05832 0.05334 0.19747 10.41638 -1.98940 -0.67457 -0.51605 15.72781 -1.01994 -0.92547 -0.57293 -1.96541 -0.58942 -0.08764 -0.07074 0.29617 -0.00798 -0.00344 0.01625 0.01484 0.01191 -0.00622 -0.00419 0.00058 -0.00225 0.01512 -7.38139 36.81382 42.85245 -9.11476 40.30548 19.99591 -2.75043 23.43065 17.72262 -0.82087 -0.02748 0.11535 0.01644 0.01990 -0.01515 0.00032 0.45037 0.06573 0.12764 -0.01617 0.09321 -0.02081 0.01903 0.07046 3.71682 -0.70987 -0.24070 -0.18414 5.61207 -0.36394 -0.33023 -0.20444 -0.70131 -0.21032 -0.03127 -0.02524 0.10568 -0.00285 -0.00123 0.00580 0.00529 0.00425 -0.00222 -0.00150 0.00021 -0.00080 0.00539 -6.90021 34.41400 40.05897 -8.52058 37.67804 18.69241 -2.57113 21.90325 16.56731 -0.76736 -0.02569 0.10783 0.01536 0.01860 -0.01416 0.00030 0.42101 0.06144 0.11932 -0.01512 0.08713 -0.01945 0.01779 0.06587 3.47453 -0.66359 -0.22501 -0.17214 5.24623 -0.34022 -0.30870 -0.19111 -0.65559 -0.19661 -0.02923 -0.02360 0.09879 -0.00266 -0.00115 0.00542 0.00495 0.00397 -0.00208 -0.00140 0.00019 -0.00075 0.00504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.008085 0.013697 -0.349795 0.001215 -0.003362 -0.003640 -0.009794 -0.010163 -0.010738 -0.012859 -0.003201 -0.001446 -0.001207 -0.000603 -0.001090 -0.001086 -0.001212 -0.000487 -0.000444 -0.001402 0.000040 -0.000039 0.000084 0.001195 -0.003516 0.001859 -0.002630 -0.003590 0.011472 0.001961 0.004337 0.005420 0.022524 0.004241 -0.000696 -0.001940 0.002166 0.000913 0.001995 0.000540 0.000490 0.000952 0.002642 0.000700 0.000339 0.000792 0.000420 -0.003615 -0.007108 0.443426 -0.001597 -0.008750 -0.003680 0.017425 -0.005375 0.033079 0.013271 0.011262 0.003636 0.002402 0.001252 0.001979 0.002112 0.001986 0.000920 0.000867 0.001548 0.001608 0.000962 0.000748 0.000712 0.001253 0.000307 -0.000893 0.008609 -0.011355 -0.002430 -0.004674 -0.002696 -0.012871 -0.001006 0.000349 0.004674 -0.000969 -0.000033 -0.000824 -0.000203 0.000193 -0.000525 -0.001337 -0.000182 -0.000051 -0.000401 -0.000181 -0.004470 -0.006588 -0.093630 0.000381 0.012113 0.007321 -0.007630 0.015538 -0.022341 -0.000411 -0.008061 -0.002190 -0.001195 -0.000649 -0.000889 -0.001025 -0.000774 -0.000433 -0.000423 -0.000146 -0.001648 -0.000923 -0.000831 -0.001907 0.002262 -0.002166 0.003523 -0.005019 -0.000117 0.000469 0.000337 -0.002724 -0.009653 -0.003235 0.000347 -0.002734 -0.001196 -0.000880 -0.001171 -0.000337 -0.000682 -0.000427 -0.001305 -0.000518 -0.000288 -0.000391 -0.000239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.000764 -0.001341 -0.420862 0.008272 0.000608 -0.007495 -0.007060 0.002353 -0.024443 0.000807 -0.015650 -0.002363 -0.000223 -0.000382 -0.000248 0.000285 -0.001311 -0.001823 -0.000868 -0.000599 -0.001813 -0.001676 -0.001181 -0.002578 0.007694 0.004206 0.002969 0.005220 0.002254 0.005270 -0.001578 0.002750 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-0.000002 0.000004 -0.000010 0.3011 -0.5136 0.8035 0.359 0.8417 0.4034 0.8834 -0.1669 -0.4378 -0.01 -0.0019 0.0118 -1.337 -0.249 1.587 -0.477 -0.089 0.566 -0.446 -0.083 0.529 1 C 13 0.293 -0.3963 0.8701 0.2087 0.9146 0.3463 0.9331 -0.0801 -0.3507 -0.0104 -0.0067 0.0171 -5.561 -3.56 9.121 -1.984 -1.27 3.255 -1.855 -1.187 3.042 2 H 1 -0.2954 -0.6168 0.7296 0.8942 0.0903 0.4384 -0.3363 0.7819 0.5249 -0.5363 -0.5297 1.066 -71.962 -71.087 143.049 -25.678 -25.366 51.044 -24.004 -23.712 47.716 3 C 13 -0.5646 -0.2916 0.7721 -0.5582 0.824 -0.0971 0.6079 0.4859 0.628 -0.0143 -0.0085 0.0228 -1.917 -1.138 3.055 -0.684 -0.406 1.09 -0.64 -0.38 1.019 4 C 13 0.2096 0.9228 -0.3232 0.9247 -0.2945 -0.2414 0.3179 0.2482 0.915 -0.0109 -0.0053 0.0162 -5.82 -2.821 8.641 -2.077 -1.007 3.083 -1.941 -0.941 2.882 5 H 1 0.7572 0.6482 -0.0811 -0.4474 0.605 0.6587 0.476 -0.4624 0.7481 -0.0112 -0.009 0.0202 -5.968 -4.814 10.782 -2.13 -1.718 3.847 -1.991 -1.606 3.596 6 H 1 0.8749 0.1627 0.4562 -0.418 -0.2223 0.8808 -0.2447 0.9613 0.1265 -0.0128 -0.0068 0.0196 -0.493 -0.263 0.755 -0.176 -0.094 0.27 -0.164 -0.088 0.252 7 N 14 0.8818 0.315 0.3509 -0.4208 0.8615 0.2843 -0.2128 -0.3984 0.8922 -0.012 -0.0104 0.0224 -6.402 -5.569 11.971 -2.284 -1.987 4.271 -2.135 -1.858 3.993 8 H 1 0.331 0.3076 0.8921 0.8552 0.3018 -0.4213 -0.3988 0.9024 -0.1631 -0.0249 -0.0209 0.0459 -3.347 -2.807 6.154 -1.194 -1.002 2.196 -1.116 -0.936 2.053 9 C 13 0.8378 0.1941 0.5102 -0.5302 0.5117 0.676 0.1299 0.8369 -0.5316 -0.017 -0.0045 0.0216 1.232 0.328 -1.56 0.439 0.117 -0.557 0.411 0.109 -0.52 10 O 17 0.6955 0.5461 0.4669 -0.504 -0.0924 0.8588 -0.5121 0.8326 -0.211 -0.0148 -0.0079 0.0227 1.068 0.574 -1.642 0.381 0.205 -0.586 0.356 0.192 -0.548 11 O 17 0.7929 0.2449 0.558 -0.4877 -0.294 0.822 -0.3654 0.9239 0.1137 -0.0025 -0.0022 0.0047 -0.33 -0.295 0.625 -0.118 -0.105 0.223 -0.11 -0.098 0.208 12 C 13 0.7455 0.0473 0.6648 -0.6636 -0.0393 0.747 -0.0615 0.9981 -0.0022 -0.0013 -0.0011 0.0024 -0.177 -0.147 0.324 -0.063 -0.052 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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)|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)|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) 0 2-A -1004.77279 0.755013 0. 0.75002 3.428E-9 4.602E-6 5.4565449,3.692477,-9.1490219,0.1629174,7.9404979,4.466392 C01 [X(C16H25B1N1O4)] 1.8006879 -0.8034944 1.1996123 0.000000815 -0.000004302 0.000005552 0.000004222 0.000002811 0.000000438 -0.000006923 0.000005950 -0.000006552 -0.000000381 -0.000005255 -0.000003854 -0.000002257 0.000002770 -0.000000524 0.000001657 -0.000000324 -0.000003037 -0.000014576 0.000001828 -0.000003210 0.000002847 0.000001552 -0.000001095 -0.000003578 -0.000000939 -0.000011038 -0.000005796 -0.000001957 0.000011328 -0.000002371 -0.000007731 -0.000000877 0.000003902 -0.000000483 -0.000001570 -0.000000148 0.000007480 0.000007514 -0.000003503 0.000003239 0.000004949 0.000001196 0.000001695 0.000008869 -0.000002037 0.000000156 0.000004521 -0.000001151 0.000000644 -0.000002811 -0.000001604 -0.000000826 0.000000037 -0.000001268 0.000000142 0.000004338 -0.000001039 -0.000000759 0.000002718 0.000005129 0.000007971 0.000004462 0.000000521 0.000003548 0.000008517 -0.000000080 0.000002760 0.000006114 0.000000315 0.000002325 0.000003720 0.000008509 0.000002094 -0.000001774 0.000000898 -0.000000244 -0.000001990 0.000002786 -0.000002274 -0.000003848 0.000000875 -0.000000595 -0.000004135 0.000001343 0.000004038 -0.000000784 0.000001035 0.000003447 -0.000003242 0.000002999 0.000002402 -0.000000610 0.000001896 0.000001640 -0.000002483 0.000002900 0.000001466 -0.000007299 0.000011301 0.000017334 0.000008654 -0.000006892 -0.000023063 -0.000002981 0.000002871 -0.000002253 0.000000666 -0.000003822 -0.000003496 -0.000003375 -0.000000144 -0.000004534 -0.000000593 0.000000027 -0.000002076 -0.000002626 -0.000001398 -0.000002159 -0.000000215 -0.000001041 -0.000001296 0.000001122 0.000000725 -0.000001720 -0.000002738 0.000001217 -0.000001556 -0.000003355 -0.000000334 -0.000002296 -0.000001854 -0.000000981 -0.000002279 0.000000616 0.000001248 -0.000002486 -0.000003824 0.000000091 -0.000002390 -0.000001841 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5324,-2.1966,.212;3.0627,-1.3921,.7638;1.1393,-1.6988,-.0566;.1166,-1.7306,1.0356;.4323,-1.0637,1.8669;.0652,-2.7364,1.4704;.9361,-.785,-1.1256;.654,-1.1337,-2.0354;1.4531,.4805,-1.1522;1.7931,.854,.0966;1.5514,1.1632,-2.1564;2.5986,2.058,.3656;1.8202,3.305,-.0112;2.3723,4.1871,.3339;1.679,3.3812,-1.0919;.8384,3.3088,.478;2.7992,1.9788,1.8682;3.3147,1.0504,2.1417;3.4037,2.8267,2.2078;1.8364,2.0126,2.3937;3.9242,1.9456,-.3635;3.7956,2.0021,-1.448;4.5779,2.7676,-.0497;4.42,1.0003,-.1091;2.5487,-3.4425,1.0963;3.5794,-3.7872,1.235;2.1305,-3.26,2.0923;1.9815,-4.2593,.6297;3.3042,-2.454,-1.0804;2.8073,-3.2291,-1.6795;3.3949,-1.5545,-1.7004;4.3172,-2.8025,-.8502;-1.1842,-1.4034,.5999;-1.6898,-.1314,.588;-.9813,.987,.9243;-.0234,.8757,1.0185;-3.1942,.0383,.1881;-3.7796,1.3106,.1125;-3.9985,-1.0728,-.1044;-5.117,1.4707,-.2411;-3.1739,2.1878,.3345;-5.3363,-.9224,-.4599;-3.5649,-2.0701,-.0512;-5.8978,.3521,-.5285;-5.5518,2.4665,-.2941;-5.943,-1.7973,-.6833;-6.9428,.4733,-.8055; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5324,-2.1966,.212;3.0627,-1.3921,.7638;1.1393,-1.6988,-.0566;.1166,-1.7306,1.0356;.4323,-1.0637,1.8669;.0652,-2.7364,1.4704;.9361,-.785,-1.1256;.654,-1.1337,-2.0354;1.4531,.4805,-1.1522;1.7931,.854,.0966;1.5514,1.1632,-2.1564;2.5986,2.058,.3656;1.8202,3.305,-.0112;2.3723,4.1871,.3339;1.679,3.3812,-1.0919;.8384,3.3088,.478;2.7992,1.9788,1.8682;3.3147,1.0504,2.1417;3.4037,2.8267,2.2078;1.8364,2.0126,2.3937;3.9242,1.9456,-.3635;3.7956,2.0021,-1.448;4.5779,2.7675,-.0497;4.42,1.0003,-.1091;2.5487,-3.4425,1.0963;3.5794,-3.7872,1.235;2.1305,-3.26,2.0923;1.9815,-4.2593,.6297;3.3042,-2.454,-1.0804;2.8073,-3.2291,-1.6795;3.3949,-1.5545,-1.7004;4.3172,-2.8025,-.8502;-1.1842,-1.4034,.5999;-1.6898,-.1314,.588;-.9813,.987,.9243;-.0234,.8757,1.0185;-3.1942,.0383,.1881;-3.7796,1.3106,.1125;-3.9985,-1.0728,-.1044;-5.117,1.4707,-.2411;-3.1739,2.1878,.3345;-5.3363,-.9224,-.4599;-3.5649,-2.0701,-.0512;-5.8978,.3521,-.5285;-5.5518,2.4665,-.2941;-5.943,-1.7973,-.6833;-6.9428,.4733,-.8055; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 11 16 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 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 15.9949146 11.0093053 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 3 0 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 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 5.6000000 2.7500000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_radical.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 3 3 4 4 4 7 7 9 9 10 12 12 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 33 34 34 35 37 37 38 38 39 39 40 40 42 42 44 2 3 25 29 4 7 5 6 33 8 9 10 11 12 13 17 21 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 34 35 37 36 38 39 40 41 42 43 44 45 44 46 47 1.1104 1.5036 1.5279 1.5271 1.4966 1.4209 1.1115 1.097 1.4104 1.0143 1.3674 1.3471 1.2183 1.4734 1.5176 1.5179 1.5171 1.0964 1.0926 1.0969 1.0965 1.0954 1.0974 1.0936 1.096 1.0973 1.0956 1.0955 1.0985 1.0985 1.0962 1.0957 1.3688 1.366 1.5658 0.9689 1.4026 1.4025 1.3925 1.0888 1.3923 1.0888 1.3942 1.0879 1.3944 1.0879 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 25 1 1 4 3 3 3 5 5 6 3 3 8 7 7 10 9 10 10 10 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 12 12 12 22 22 23 1 1 1 26 26 27 1 1 1 30 30 31 4 33 33 35 34 34 34 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 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 29 29 29 33 34 34 34 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 25 29 25 29 29 4 7 7 5 6 33 6 33 33 8 9 9 10 11 11 12 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 37 37 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 106.9426 107.344 107.5378 112.5338 111.8899 110.3033 119.7169 118.6756 117.7084 109.8142 109.925 113.5718 105.4853 110.7204 106.9743 119.5689 123.7621 113.9487 109.5114 124.4151 126.0485 122.2603 110.2282 102.1402 109.2354 110.8817 112.9393 110.8773 108.9458 111.6649 110.5584 108.679 107.9184 108.9816 110.6846 109.8461 110.8873 108.5816 108.6056 108.1634 111.7169 109.1459 110.3145 108.3814 109.1177 108.0741 109.8676 112.7229 110.7933 107.2431 107.7944 108.2351 110.6025 112.4684 110.0596 107.9356 107.9583 107.6594 123.9851 124.5461 117.2455 118.1957 116.2734 120.8716 121.2243 117.9041 121.2554 119.1787 119.5659 121.2462 119.1449 119.6089 119.8662 120.0967 120.0372 119.8817 120.0941 120.0242 119.8464 120.0762 120.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 25 25 29 29 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 1 1 1 7 7 7 1 1 4 4 3 5 6 3 3 8 8 7 11 9 9 9 10 10 10 17 17 17 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 13 13 13 17 17 17 4 4 33 37 33 33 35 35 34 34 39 39 34 34 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 33 33 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 3 3 3 3 3 3 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 7 7 7 7 33 33 33 9 9 9 9 10 10 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 34 34 35 35 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 5 6 33 5 6 33 8 9 8 9 34 34 34 10 11 10 11 12 12 13 17 21 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 35 37 36 36 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -78.5191 78.7606 39.1126 -163.6076 163.9722 -38.7481 -64.5664 54.974 176.4343 178.0396 -62.4201 59.0402 52.3152 171.8556 -66.6841 -178.6753 -57.9126 62.1199 -61.524 59.2387 179.2712 64.5635 -174.6738 -54.6413 63.3739 -52.2504 -172.0493 -94.1218 150.2539 30.4551 95.0626 -65.0981 -107.2021 92.6373 -90.2075 33.8793 148.3308 -19.0066 162.7168 179.8372 1.5607 168.5622 -13.1963 66.5011 -175.6057 -58.1454 171.6123 -68.3409 53.1779 59.2501 179.2969 -59.1843 -65.8939 54.153 175.6717 59.5431 179.4367 -61.0611 176.9688 -63.1376 56.3646 -56.734 63.1596 -177.3381 68.2495 -171.9102 -53.3084 -54.7976 65.0428 -176.3554 -179.9439 -60.1035 58.4983 3.7614 -174.9124 11.4791 -169.8587 -178.103 1.9473 3.1364 -176.8133 -179.9459 0.1032 0.0055 -179.9454 179.9976 0.0 0.0465 -179.9511 -0.0398 -179.9904 179.911 -0.0397 -0.0638 179.9803 179.9337 -0.0221 0.0226 -179.9761 179.9733 -0.0254 0.0284 -179.9729 179.9843 -0.017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00132 0.00229 0.00270 0.00342 0.00361 0.00374 0.00433 0.00536 0.00705 0.00930 0.01057 0.01105 0.01317 0.01394 0.01688 0.01738 0.02144 0.02391 0.02493 0.02644 0.02774 0.02793 0.02942 0.03139 0.03714 0.03950 0.03991 0.04141 0.04175 0.04208 0.04264 0.04274 0.04328 0.04351 0.04391 0.04460 0.04506 0.04519 0.05149 0.05521 0.05892 0.06443 0.07531 0.08206 0.09909 0.10272 0.10348 0.10787 0.10996 0.11372 0.11578 0.11771 0.11796 0.11839 0.11916 0.12030 0.12205 0.12353 0.12581 0.12951 0.13297 0.13385 0.13690 0.13975 0.14241 0.14357 0.14523 0.14657 0.15294 0.15538 0.16959 0.17568 0.18103 0.18169 0.18658 0.18683 0.18978 0.19096 0.19463 0.20826 0.21468 0.22214 0.23071 0.23749 0.25334 0.27646 0.28557 0.28795 0.29652 0.29793 0.29814 0.29868 0.30439 0.30507 0.32663 0.32833 0.33347 0.33382 0.33588 0.33675 0.33788 0.33856 0.33890 0.33908 0.33946 0.34032 0.34097 0.34130 0.34173 0.34254 0.34718 0.35094 0.35267 0.35418 0.35593 0.35715 0.35745 0.35921 0.36638 0.37754 0.38765 0.41519 0.41568 0.41934 0.46211 0.47184 0.47273 0.48156 0.49477 0.51257 0.52154 0.55922 0.70617 0.85010 Angle between quadratic step and forces= 76.86 degrees. 1 2 0.00037600 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.09832 2.84140 2.88733 2.88586 2.82817 2.68510 2.10051 2.07299 2.66519 1.91681 2.58392 2.54557 2.30219 2.78432 2.86775 2.86848 2.86688 2.07182 2.06470 2.07284 2.07215 2.06994 2.07381 2.06665 2.07119 2.07368 2.07046 2.07027 2.07581 2.07590 2.07145 2.07062 2.58672 2.58143 2.95893 1.83086 2.65049 2.65037 2.63150 2.05761 2.63110 2.05754 2.63458 2.05580 2.63501 2.05580 2.05581 1.86650 1.87351 1.87689 1.96409 1.95285 1.92516 2.08945 2.07128 2.05440 1.91662 1.91855 1.98220 1.84107 1.93244 1.86705 2.08687 2.16006 1.98878 1.91133 2.17145 2.19996 2.13384 1.92385 1.78268 1.90652 1.93525 1.97116 1.93517 1.90146 1.94892 1.92961 1.89681 1.88353 1.90209 1.93181 1.91718 1.93535 1.89511 1.89552 1.88781 1.94983 1.90496 1.92535 1.89161 1.90446 1.88625 1.91755 1.96739 1.93371 1.87175 1.88137 1.88906 1.93038 1.96294 1.92090 1.88383 1.88423 1.87901 2.16395 2.17374 2.04632 2.06290 2.02935 2.10961 2.11576 2.05782 2.11631 2.08006 2.08682 2.11614 2.07947 2.08757 2.09206 2.09608 2.09504 2.09233 2.09604 2.09482 2.09171 2.09572 2.09575 -1.37042 1.37463 0.68264 -2.85549 2.86185 -0.67628 -1.12690 0.95948 3.07936 3.10738 -1.08944 1.03045 0.91307 2.99945 -1.16386 -3.11847 -1.01077 1.08420 -1.07380 1.03391 3.12887 1.12685 -3.04863 -0.95367 1.10608 -0.91194 -3.00283 -1.64274 2.62243 0.53154 1.65915 -1.13618 -1.87103 1.61683 -1.57442 0.59131 2.58886 -0.33173 2.83994 3.13875 0.02724 2.94197 -0.23032 1.16066 -3.06490 -1.01483 2.99520 -1.19277 0.92813 1.03411 3.12932 -1.03296 -1.15007 0.94515 3.06605 1.03922 3.13176 -1.06572 3.08869 -1.10196 0.98375 -0.99020 1.10234 -3.09513 1.19118 -3.00040 -0.93041 -0.95640 1.13521 -3.07798 -3.14061 -1.04900 1.02099 0.06565 -3.05280 0.20035 -2.96459 -3.10848 0.03399 0.05474 -3.08597 -3.14065 0.00180 0.00010 -3.14064 3.14155 0.00000 0.00081 -3.14074 -0.00069 -3.14143 3.14004 -0.00069 -0.00111 3.14125 3.14044 -0.00039 0.00039 -3.14118 3.14113 -0.00044 0.00050 -3.14112 3.14132 -0.00030 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00004 -0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00008 -0.00009 -0.00007 -0.00001 -0.00001 0.00002 0.00009 0.00001 -0.00002 0.00009 -0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00012 -0.00003 -0.00003 0.00006 0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00028 -0.00019 -0.00026 -0.00017 -0.00027 -0.00018 0.00008 0.00008 0.00008 0.00003 0.00002 0.00002 0.00007 0.00006 0.00006 0.00027 0.00027 0.00027 0.00028 0.00028 0.00028 0.00030 0.00030 0.00030 0.00001 -0.00000 -0.00004 -0.00008 -0.00009 -0.00013 -0.00035 0.00051 -0.00026 0.00060 0.00000 -0.00003 -0.00002 -0.00062 -0.00060 0.00020 0.00022 0.00004 0.00002 0.00012 0.00009 0.00006 0.00003 0.00001 0.00002 0.00005 0.00004 0.00005 0.00014 0.00013 0.00014 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00014 -0.00015 -0.00015 0.00001 0.00000 -0.00003 -0.00006 -0.00007 -0.00010 0.00001 0.00000 -0.00003 0.00014 0.00013 0.00018 0.00019 0.00019 0.00020 0.00018 0.00019 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00004 -0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00008 -0.00009 -0.00007 -0.00001 -0.00001 0.00002 0.00009 0.00001 -0.00002 0.00009 -0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00012 -0.00003 -0.00003 0.00006 0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00028 -0.00019 -0.00026 -0.00017 -0.00027 -0.00018 0.00008 0.00008 0.00008 0.00003 0.00002 0.00002 0.00007 0.00006 0.00006 0.00027 0.00027 0.00027 0.00028 0.00028 0.00028 0.00030 0.00030 0.00030 0.00001 -0.00000 -0.00004 -0.00008 -0.00009 -0.00013 -0.00035 0.00051 -0.00026 0.00060 0.00000 -0.00003 -0.00002 -0.00062 -0.00060 0.00020 0.00022 0.00004 0.00002 0.00012 0.00009 0.00006 0.00003 0.00001 0.00002 0.00005 0.00004 0.00005 0.00014 0.00013 0.00014 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00014 -0.00015 -0.00015 0.00001 0.00000 -0.00003 -0.00006 -0.00007 -0.00010 0.00001 0.00000 -0.00003 0.00014 0.00013 0.00018 0.00019 0.00019 0.00020 0.00018 0.00019 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.09832 2.84143 2.88732 2.88588 2.82815 2.68512 2.10052 2.07299 2.66518 1.91682 2.58396 2.54560 2.30218 2.78437 2.86776 2.86847 2.86688 2.07182 2.06469 2.07284 2.07215 2.06995 2.07380 2.06664 2.07119 2.07368 2.07046 2.07027 2.07582 2.07590 2.07145 2.07062 2.58673 2.58137 2.95895 1.83087 2.65048 2.65037 2.63151 2.05761 2.63110 2.05754 2.63458 2.05580 2.63501 2.05580 2.05581 1.86653 1.87349 1.87689 1.96413 1.95280 1.92515 2.08948 2.07130 2.05439 1.91663 1.91857 1.98218 1.84107 1.93240 1.86709 2.08679 2.15997 1.98871 1.91133 2.17144 2.19998 2.13394 1.92385 1.78266 1.90661 1.93523 1.97115 1.93512 1.90149 1.94890 1.92962 1.89679 1.88352 1.90210 1.93179 1.91717 1.93537 1.89511 1.89553 1.88780 1.94985 1.90492 1.92537 1.89162 1.90447 1.88623 1.91756 1.96739 1.93372 1.87174 1.88137 1.88905 1.93037 1.96296 1.92092 1.88382 1.88422 1.87899 2.16383 2.17371 2.04629 2.06296 2.02941 2.10961 2.11576 2.05781 2.11631 2.08006 2.08681 2.11615 2.07947 2.08757 2.09206 2.09608 2.09505 2.09233 2.09603 2.09482 2.09171 2.09572 2.09575 -1.37070 1.37444 0.68239 -2.85566 2.86159 -0.67647 -1.12681 0.95955 3.07944 3.10741 -1.08941 1.03047 0.91314 2.99950 -1.16380 -3.11820 -1.01049 1.08447 -1.07351 1.03419 3.12916 1.12715 -3.04833 -0.95337 1.10610 -0.91195 -3.00287 -1.64281 2.62233 0.53141 1.65880 -1.13566 -1.87129 1.61743 -1.57442 0.59128 2.58884 -0.33235 2.83934 3.13895 0.02746 2.94200 -0.23030 1.16078 -3.06481 -1.01477 2.99523 -1.19276 0.92815 1.03416 3.12936 -1.03291 -1.14992 0.94528 3.06619 1.03915 3.13168 -1.06579 3.08861 -1.10205 0.98366 -0.99034 1.10219 -3.09528 1.19118 -3.00040 -0.93044 -0.95646 1.13514 -3.07808 -3.14061 -1.04900 1.02096 0.06579 -3.05267 0.20053 -2.96440 -3.10829 0.03419 0.05492 -3.08578 -3.14064 0.00181 0.00010 -3.14064 3.14154 -0.00001 0.00081 -3.14074 -0.00069 -3.14142 3.14004 -0.00069 -0.00111 3.14126 3.14043 -0.00038 0.00039 -3.14118 3.14112 -0.00045 0.00050 -3.14112 3.14131 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.001465 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.684127e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 3 3 4 4 4 7 7 9 9 10 12 12 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 33 34 34 35 37 37 38 38 39 39 40 40 42 42 44 2 3 25 29 4 7 5 6 33 8 9 10 11 12 13 17 21 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 34 35 37 36 38 39 40 41 42 43 44 45 44 46 47 1.1104 1.5036 1.5279 1.5271 1.4966 1.4209 1.1115 1.097 1.4104 1.0143 1.3674 1.3471 1.2183 1.4734 1.5176 1.5179 1.5171 1.0964 1.0926 1.0969 1.0965 1.0954 1.0974 1.0936 1.096 1.0973 1.0956 1.0955 1.0985 1.0985 1.0962 1.0957 1.3688 1.366 1.5658 0.9689 1.4026 1.4025 1.3925 1.0888 1.3923 1.0888 1.3942 1.0879 1.3944 1.0879 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 25 1 1 4 3 3 3 5 5 6 3 3 8 7 7 10 9 10 10 10 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 12 12 12 22 22 23 1 1 1 26 26 27 1 1 1 30 30 31 4 33 33 35 34 34 34 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 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 29 29 29 33 34 34 34 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 25 29 25 29 29 4 7 7 5 6 33 6 33 33 8 9 9 10 11 11 12 13 17 21 17 21 21 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 37 37 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 106.9426 107.344 107.5378 112.5338 111.8899 110.3033 119.7169 118.6756 117.7084 109.8142 109.925 113.5718 105.4853 110.7204 106.9743 119.5689 123.7621 113.9487 109.5114 124.4151 126.0485 122.2603 110.2282 102.1402 109.2354 110.8817 112.9393 110.8773 108.9458 111.6649 110.5584 108.679 107.9184 108.9816 110.6846 109.8461 110.8873 108.5816 108.6056 108.1634 111.7169 109.1459 110.3145 108.3814 109.1177 108.0741 109.8676 112.7229 110.7933 107.2431 107.7944 108.2351 110.6025 112.4684 110.0596 107.9356 107.9583 107.6594 123.9851 124.5461 117.2455 118.1957 116.2734 120.8716 121.2243 117.9041 121.2554 119.1787 119.5659 121.2462 119.1449 119.6089 119.8662 120.0967 120.0372 119.8817 120.0941 120.0242 119.8464 120.0762 120.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 2 25 25 29 29 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 1 1 1 7 7 7 1 1 4 4 3 5 6 3 3 8 8 7 11 9 9 9 10 10 10 17 17 17 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 13 13 13 17 17 17 4 4 33 37 33 33 35 35 34 34 39 39 34 34 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 33 33 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 3 3 3 3 3 3 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 7 7 7 7 33 33 33 9 9 9 9 10 10 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 34 34 35 35 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 5 6 33 5 6 33 8 9 8 9 34 34 34 10 11 10 11 12 12 13 17 21 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 35 37 36 36 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 -78.5191 78.7606 39.1126 -163.6076 163.9722 -38.7481 -64.5664 54.974 176.4343 178.0396 -62.4201 59.0402 52.3152 171.8556 -66.6841 -178.6753 -57.9126 62.1199 -61.524 59.2387 179.2712 64.5635 -174.6738 -54.6413 63.3739 -52.2504 -172.0493 -94.1218 150.2539 30.4551 95.0626 -65.0981 -107.2021 92.6373 -90.2075 33.8793 148.3308 -19.0066 162.7168 179.8372 1.5607 168.5622 -13.1963 66.5011 -175.6057 -58.1454 171.6123 -68.3409 53.1779 59.2501 179.2969 -59.1843 -65.8939 54.153 175.6717 59.5431 179.4367 -61.0611 176.9688 -63.1376 56.3646 -56.734 63.1596 -177.3381 68.2495 -171.9102 -53.3084 -54.7976 65.0428 -176.3554 -179.9439 -60.1035 58.4983 3.7614 -174.9124 11.4791 -169.8587 -178.103 1.9473 3.1364 -176.8133 -179.9459 0.1032 0.0055 -179.9454 179.9976 0.0 0.0465 -179.9511 -0.0398 -179.9904 179.911 -0.0397 -0.0638 179.9803 179.9337 -0.0221 0.0226 -179.9761 179.9733 -0.0254 0.0284 -179.9729 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 543 A 543 A 543 879 543 83 82 1890.0307733531 47 47 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.110381 0.000000 1.503604 2.113491 0.000000 2.594546 2.977954 1.496606 0.000000 2.903898 2.871207 2.145490 1.111539 0.000000 2.821756 3.360350 2.135924 1.096979 1.757836 0.000000 2.515976 2.908818 1.420896 2.497262 3.047389 3.362356 0.000000 3.115948 3.701967 2.114298 3.174220 3.909197 3.899408 1.014333 0.000000 3.192641 3.125497 2.459285 3.385507 3.541431 4.376407 1.367354 2.006117 0.000000 3.140987 2.664939 2.639582 3.220602 2.943338 4.214717 2.216888 3.129532 1.347058 0.000000 4.226127 4.164316 3.573493 4.541092 4.732727 5.528965 2.288405 2.469009 1.218266 2.286959 0.000000 4.257867 3.503862 4.052306 4.578513 4.085589 5.534024 3.615312 4.442241 2.470680 1.473399 2.873643 0.000000 5.552013 4.920100 5.050123 5.418083 4.953746 6.463313 4.330376 5.015986 3.068299 2.453585 3.043291 1.517550 0.000000 6.386868 5.638166 6.026325 6.371833 5.803911 7.385813 5.377280 6.072699 4.097826 3.391420 4.002434 2.141340 1.096360 0.000000 5.791433 5.305004 5.212459 5.753133 5.483332 6.826118 4.232128 4.725029 2.910122 2.795138 2.463542 2.172777 1.092592 1.778494 0.000000 5.766210 5.208370 5.044969 5.121244 4.605721 6.174710 4.397738 5.107524 3.321777 2.661358 3.471562 2.162231 1.096901 1.773467 1.782298 0.000000 4.499722 3.556906 4.470388 4.652861 3.854755 5.465023 4.480214 5.433893 3.630300 2.327173 4.291750 1.517935 2.499846 2.722667 3.461744 2.746993 0.000000 3.857241 2.815597 4.137953 4.380084 3.585127 5.034891 4.438637 5.412710 3.826170 2.556552 4.647066 2.163877 3.457089 3.740986 4.308613 3.741611 1.096533 0.000000 5.475045 4.472116 5.543958 5.740086 4.907256 6.529822 5.499609 6.422703 4.538629 3.308027 5.024424 2.152419 2.767696 2.534941 3.764336 3.131314 1.095366 1.779799 0.000000 4.791837 3.968925 4.501637 4.337544 3.422448 5.152054 4.585106 5.560107 3.881725 2.573146 4.637508 2.167085 2.730233 3.042792 3.748030 2.519127 1.097411 1.781728 1.775831 0.000000 4.407516 3.626749 4.596925 5.474512 5.121002 6.338550 4.119036 4.792959 2.979110 2.438293 3.075255 1.517086 2.529653 2.814080 2.762711 3.476860 2.499398 2.729246 2.767502 3.459150 0.000000 4.688326 4.117040 4.763257 5.799726 5.630310 6.699793 4.006136 4.477558 2.808943 2.777489 2.498429 2.173795 2.768505 3.158387 2.551242 3.763266 3.462741 3.744745 3.768182 4.312530 1.093625 0.000000 5.375401 4.501110 5.636662 6.427626 5.961382 7.277989 5.200113 5.878790 4.026191 3.382061 4.021422 2.143249 2.809846 2.650803 3.141047 3.815098 2.732028 3.057182 2.545333 3.749108 1.096026 1.775739 0.000000 3.726376 2.885746 4.248600 5.223726 4.905771 5.951666 4.044542 4.737889 3.187574 2.639018 3.528023 2.159084 3.475699 3.813809 3.761357 4.301336 2.737510 2.508036 3.120439 3.736826 1.097347 1.785012 1.775309 0.000000 1.527910 2.139853 2.521144 2.974774 3.275886 2.608894 3.820933 4.327559 4.652536 4.475468 5.726015 5.549035 6.876498 7.669632 7.218584 6.991895 5.481659 4.676065 6.424156 5.652333 5.749340 6.137765 6.632913 4.969201 0.000000 2.161661 2.495130 3.461794 4.032415 4.209619 3.675506 4.644664 5.127833 5.332315 5.101712 6.334150 5.990366 7.412682 8.115364 7.772576 7.644534 5.852886 4.928969 6.687438 6.165932 5.961519 6.384505 6.753706 5.043158 1.095642 0.000000 2.197242 2.474481 2.835086 2.740692 2.785351 2.219561 4.231661 4.872242 4.997703 4.584891 6.160488 5.610857 6.900759 7.655718 7.378967 6.886497 5.286038 4.470383 6.219553 5.289410 6.028848 6.557172 6.849036 5.313947 1.095539 1.764156 0.000000 2.175497 3.067257 2.781451 3.168059 3.760602 2.588035 4.030431 4.316698 5.091177 5.144411 6.111531 6.352851 7.593127 8.460614 7.837926 7.655374 6.412165 5.679464 7.397639 6.516878 6.577367 6.842017 7.521931 5.844254 1.098473 1.772760 1.777636 0.000000 1.527134 2.141735 2.511001 3.893742 4.343620 4.132471 2.897483 3.111073 3.470293 3.822454 4.161028 4.790254 6.042468 6.853642 6.057297 6.458907 5.347703 4.760487 6.221583 5.845865 4.500527 4.498128 5.472547 3.757676 2.507175 2.685965 3.477525 2.816590 0.000000 2.172443 3.067553 2.785291 4.105715 4.786071 4.205169 3.127607 3.025589 3.984153 4.566715 4.593201 5.672721 6.815639 7.696990 6.731660 7.160671 6.301433 5.759608 7.220847 6.708928 5.455052 5.328807 6.461539 4.791122 2.795966 3.066267 3.832152 2.659986 1.098520 0.000000 2.193905 2.491791 2.794678 4.273564 4.662956 4.747337 2.639725 2.793178 2.865732 3.405253 3.315502 4.237065 5.380366 6.176597 5.260813 5.910355 5.057013 4.642561 5.871097 5.649337 3.783998 3.588027 4.775430 3.179639 3.478758 3.692626 4.346446 3.839605 1.096163 1.774811 0.000000 2.163478 2.483516 3.456412 4.727556 5.049561 4.844460 3.946889 4.196270 4.367189 4.542804 5.008262 5.296783 6.651357 7.351114 6.727309 7.156327 5.705598 4.980039 6.471015 6.313651 4.789129 4.869648 5.633291 3.875652 2.706641 2.421166 3.694465 3.125360 1.095725 1.774713 1.769437 0.000000 3.820128 4.250165 2.432512 1.410360 2.081813 2.023815 2.802733 3.224305 3.684338 3.770053 4.654890 5.132822 5.618634 6.631254 5.826926 5.129340 5.377291 5.351477 6.444252 4.900150 6.183889 6.371057 7.142874 6.139031 4.282437 5.364552 4.081884 4.263659 4.906428 4.945825 5.126608 5.858821 0.000000 4.715295 4.920088 3.297912 2.453789 2.647341 3.262655 3.202954 3.657858 3.644258 3.652817 4.439934 4.820118 4.948560 5.934246 5.148779 4.270685 5.122802 5.371742 6.108873 4.504685 6.061119 6.227961 6.935041 6.252733 5.402492 6.445820 5.161976 5.524459 5.754828 5.912823 5.754644 6.729578 1.368832 0.000000 4.794658 4.694653 3.559841 2.933129 2.663139 3.906072 3.319381 3.991372 3.239493 2.898217 3.991973 3.778151 3.754504 4.672865 4.107857 2.983417 4.020729 4.465525 4.925404 3.339238 5.161508 5.429269 5.918015 5.499235 5.666632 6.609805 5.392991 6.032265 5.850137 6.237680 5.700761 6.751476 2.420837 1.366036 0.000000 4.076984 3.838247 3.022537 2.610113 2.165372 3.641352 2.876770 3.717902 2.654851 2.037185 3.555670 2.949452 3.218847 4.144160 3.691912 2.637193 3.147383 3.526324 4.119011 2.577409 4.317286 4.683813 5.088464 4.585984 5.026783 5.896611 4.785003 5.526183 5.154127 5.669369 4.998306 5.988478 2.591678 1.994096 0.968850 0.000000 6.147318 6.444106 4.675085 3.848189 4.145385 4.468419 4.411643 4.596260 4.856855 5.054340 5.411311 6.137325 5.987896 6.944039 6.046627 5.200146 6.519845 6.870635 7.442183 5.836924 7.390121 7.442495 8.240756 7.680448 6.776534 7.849337 6.546510 6.741780 7.074552 7.083903 7.036961 8.097446 2.507560 1.565797 2.517738 3.382934 0.000000 7.221687 7.385589 5.768975 5.028099 5.143519 5.744987 5.306845 5.499557 5.447029 5.591423 5.795647 6.426856 5.945673 6.794845 5.961149 5.045049 6.841757 7.383367 7.634706 6.102205 7.744650 7.765196 8.485110 8.208500 7.975440 9.022381 7.729132 8.030040 8.110229 8.198069 7.935310 9.132520 3.786731 2.583157 2.931653 3.888306 1.402577 0.000000 6.634511 7.121611 5.176052 4.320481 4.849566 4.664894 5.047370 5.037661 5.764622 6.107001 6.325490 7.317419 7.282254 8.273224 7.283413 6.552319 7.707907 7.939478 8.680150 7.057406 8.482224 8.485820 9.397118 8.670013 7.065651 8.160104 6.868345 6.815649 7.496004 7.310956 7.579015 8.526385 2.919844 2.587583 3.795368 4.567121 1.402513 2.403222 0.000000 8.495169 8.724284 7.015740 6.266478 6.454583 6.890858 6.519953 6.580720 6.706422 6.945726 6.944737 7.761619 7.179238 7.987412 7.110506 6.273908 8.208085 8.771920 8.968680 7.455592 9.054486 9.009612 9.783058 9.549462 9.202757 10.268969 8.963821 9.164004 9.328627 9.324763 9.150547 10.374692 4.943079 3.872903 4.323912 5.280591 2.435806 1.392532 2.781897 0.000000 7.197196 7.203821 5.819083 5.164532 5.091655 6.002437 5.278364 5.594737 5.151110 5.148436 5.438981 5.774024 5.129192 5.895589 5.197118 4.168429 6.170364 6.830852 6.868900 5.419808 7.136477 7.196265 7.782912 7.698962 8.063986 9.061902 7.804104 8.260086 8.094011 8.317054 7.829045 9.078660 4.114035 2.764973 2.568501 3.480609 2.154507 1.088840 3.391699 2.149657 0.000000 7.999475 8.500673 6.534396 5.711694 6.221770 6.015996 6.309042 6.197518 6.967258 7.368354 7.393722 8.516223 8.323886 9.282208 8.254382 7.543792 8.945518 9.246545 9.877207 8.258644 9.694926 9.639515 10.586502 9.950085 8.422905 9.516781 8.229856 8.116107 8.797049 8.551357 8.841414 9.842559 4.312050 3.875584 4.952569 5.800412 2.435453 2.781562 1.392318 2.413082 3.870394 0.000000 6.104308 6.711872 4.718809 3.853507 4.546335 3.992034 4.802512 4.755222 5.735653 6.105690 6.407959 7.429867 7.608683 8.634285 7.635335 6.971413 7.783207 7.865997 8.811495 7.198616 8.503534 8.527055 9.471374 8.555026 6.369932 7.459464 6.200608 6.001509 6.956342 6.678265 7.171010 7.956231 2.556511 2.771770 4.119756 4.728989 2.154054 3.391449 1.088802 3.870692 4.293088 2.149894 0.000000 8.838179 9.219753 7.345051 6.554169 6.914680 7.006533 6.953531 6.885064 7.378448 7.732568 7.668021 8.711978 8.279801 9.156771 8.179360 7.425075 9.166679 9.617020 10.006445 8.432992 9.951858 9.875782 10.761226 10.346659 9.401188 10.491017 9.185270 9.202670 9.636158 9.483082 9.558366 10.695843 5.154862 4.380332 5.165875 6.097177 2.814540 2.411717 2.411917 1.394160 3.396211 1.394387 3.396649 0.000000 9.346417 9.498321 7.885228 7.177366 7.276117 7.857114 7.304538 7.382763 7.331367 7.529946 7.457999 8.187231 7.424897 8.133039 7.331983 6.491541 8.640138 9.303336 9.305341 7.875031 9.490587 9.429819 10.137083 10.080702 10.122620 11.172557 9.874466 10.140991 10.161587 10.209507 9.909037 11.201260 5.903449 4.737282 4.956115 5.900525 3.418628 2.154522 3.869775 1.087881 2.475329 3.399804 4.958572 2.155354 0.000000 8.531944 9.130262 7.110649 6.299018 6.905506 6.451216 6.967191 6.766685 7.753093 8.214883 8.191466 9.429857 9.314097 10.295260 9.223850 8.567837 9.858726 10.089300 10.821296 9.192557 10.558126 10.481455 11.485992 10.749309 8.830767 9.915428 8.661664 8.401327 9.278972 8.922438 9.396208 10.310647 4.944432 4.741380 5.912327 6.714311 3.418310 3.869445 2.154306 3.399684 4.958278 1.087885 2.475766 2.155423 4.299387 0.000000 9.896682 10.298249 8.402351 7.621173 7.993549 8.037026 7.985161 7.861684 8.403091 8.790625 8.628587 9.742787 9.243407 10.092740 9.103575 8.380658 10.213832 10.688091 11.030386 9.469981 10.975276 10.865764 11.771237 11.396348 10.442179 11.533985 10.230325 10.202927 10.660473 10.465959 10.572629 11.726909 6.217574 5.468218 6.228697 7.167078 3.902427 3.398510 3.398628 2.155773 4.294676 2.155990 4.295118 1.087886 2.483907 2.483941 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5506,2.1951,-.0979;3.084,1.4003,-.6606;1.1489,1.7027,.1336;.146,1.7708,-.9752;.471,1.1225,-1.8176;.1105,2.7877,-1.3852;.9193,.764,1.1753;.6239,1.092,2.0885;1.4255,-.5062,1.1788;1.7845,-.8509,-.073;1.5003,-1.2148,2.1669;2.5849,-2.0546,-.3583;1.7898,-3.304,-.027;2.3408,-4.1818,-.3846;1.6289,-3.4063,1.0488;.8169,-3.287,-.5332;2.8128,-1.9392,-1.8545;3.3405,-1.0087,-2.0953;3.4163,-2.7835,-2.205;1.8592,-1.9515,-2.3976;3.8982,-1.972,.3966;3.7499,-2.0548,1.477;4.5507,-2.7914,.0736;4.4061,-1.0249,.175;2.5926,3.4628,-.9498;3.6284,3.8021,-1.0616;2.1907,3.3091,-1.9573;2.0238,4.2724,-.4726;3.3013,2.4132,1.214;2.8002,3.1772,1.8238;3.3736,1.4977,1.8124;4.321,2.7587,1.0105;-1.165,1.4439,-.5709;-1.681,.1764,-.6001;-.9757,-.9392,-.9523;-.0155,-.8338,-1.0268;-3.1935,.0095,-.2312;-3.7906,-1.2592,-.1982;-3.9939,1.1197,.0753;-5.1352,-1.4168,.1278;-3.1881,-2.1357,-.4318;-5.3389,.9718,.4034;-3.5513,2.1143,.055;-5.9119,-.2991,.4297;-5.579,-2.4098,.1478;-5.9424,1.846,.6382;-6.9627,-.4182,.6852; 0.4165623 0.1671481 0.1366515 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 NBasis= 543 RedAO= T EigKep= 3.08D-06 NBF= 543 NBsUse= 543 1.00D-06 EigRej= -1.00D+00 NBFU= 543 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= 540 540 540 540 540 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1004.77279002054 -1004.77279002 1 0.7550 9.942860842521e+02 -6.117404384475e+03 2.228314736849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572261096 LenY= 1571965704 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. 0.7550 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 14581 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.60D-14 1.00D-09 XBig12= 3.70D+02 6.27D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.60D-14 1.00D-09 XBig12= 4.26D+01 8.77D-01. 141 vectors produced by pass 2 Test12= 7.60D-14 1.00D-09 XBig12= 5.02D-01 7.23D-02. 141 vectors produced by pass 3 Test12= 7.60D-14 1.00D-09 XBig12= 6.33D-03 4.76D-03. 141 vectors produced by pass 4 Test12= 7.60D-14 1.00D-09 XBig12= 5.15D-05 4.49D-04. 141 vectors produced by pass 5 Test12= 7.60D-14 1.00D-09 XBig12= 2.59D-07 2.56D-05. 103 vectors produced by pass 6 Test12= 7.60D-14 1.00D-09 XBig12= 1.11D-09 1.51D-06. 20 vectors produced by pass 7 Test12= 7.60D-14 1.00D-09 XBig12= 3.42D-12 1.16D-07. 3 vectors produced by pass 8 Test12= 7.60D-14 1.00D-09 XBig12= 1.86D-14 8.58D-09. 1 vectors produced by pass 9 Test12= 7.60D-14 1.00D-09 XBig12= 1.50D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 973 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.687 3.834 307.464 -17.475 -1.281 244.247 316.846 -1.680 323.745 -21.398 -0.195 255.748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O B O H C C C C H C H C H H H 13 1 13 13 1 1 14 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 11 17 1 13 13 13 13 1 13 1 13 1 1 1 -0.01840 0.02308 0.10683 -0.02272 0.02527 0.01254 -0.02386 0.01469 0.04418 0.00379 0.00013 0.00029 0.00004 0.00001 -0.00001 0.00000 0.00112 0.00004 0.00008 -0.00001 0.00023 -0.00001 0.00001 0.00004 0.00927 -0.00045 -0.00015 -0.00012 0.01399 -0.00023 -0.00021 -0.00013 0.00324 -0.00041 0.00014 -0.00002 0.00026 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -20.68633 103.17057 120.09374 -25.54404 112.95595 56.03839 -7.70806 65.66428 49.66755 -2.30050 -0.07702 0.32327 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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 20.5083 28.8001 36.8791 40.7351 47.4486 67.2447 77.8668 87.0953 94.0639 123.2428 142.2072 153.1556 171.0080 199.5077 207.4169 229.3469 246.9509 258.7574 274.9734 285.8161 289.0487 302.3505 324.6399 333.1659 359.0532 366.4755 388.1299 406.0172 408.5975 421.5151 430.6597 434.5057 451.2992 461.7138 473.3948 560.7390 582.8840 606.5255 614.8052 623.8200 634.9640 649.4222 704.4132 736.7478 772.6918 773.2907 801.6220 816.7313 865.0053 874.0344 906.2553 914.5533 926.9920 929.7457 942.7238 950.6240 956.7035 962.0882 972.5923 992.3401 1005.6702 1007.4519 1034.8217 1037.3248 1047.2678 1050.1253 1072.5906 1086.9917 1099.5375 1118.9689 1150.1721 1153.8002 1168.5869 1177.0192 1178.2530 1218.2701 1259.2292 1276.5270 1282.7043 1284.6398 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2119.02 2124.96 2129.07 2188.96 2348.40 2393.19 2571.35 4174.83 4209.83 4344.03 4348.18 4355.05 4364.79 4372.21 4413.89 4467.12 4471.45 4482.90 4487.44 4488.42 4489.41 4489.53 4505.34 4525.24 4545.53 4554.92 4559.58 4570.21 4579.35 4592.63 5172.76 5456.75 0.394584 0.418620 0.419564 0.339184 -1004.378206 -1004.354170 -1004.353226 -1004.433606 262.688 90.975 169.174 0.000 0.000 1.377 0.889 2.981 43.054 0.889 2.981 34.779 260.911 85.013 89.964 1 0.593 1.986 6.584 2 0.593 1.984 5.910 3 0.594 1.982 5.420 4 0.594 1.981 5.223 5 0.595 1.979 4.921 6 0.598 1.970 4.232 7 0.599 1.964 3.944 8 0.601 1.958 3.724 9 0.603 1.953 3.574 10 0.610 1.930 3.049 11 0.616 1.911 2.774 12 0.619 1.899 2.633 13 0.626 1.878 2.424 14 0.638 1.841 2.138 15 0.641 1.829 2.066 16 0.652 1.796 1.884 17 0.661 1.768 1.752 18 0.668 1.748 1.670 19 0.677 1.720 1.565 20 0.684 1.700 1.499 21 0.686 1.694 1.480 22 0.694 1.669 1.404 23 0.709 1.626 1.287 24 0.715 1.609 1.245 25 0.734 1.557 1.126 26 0.739 1.541 1.095 27 0.756 1.496 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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)|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) 0 2-A -1004.77279 0.755013 0. 0.75002 2.709E-9 4.6E-6 0.3945836 0.4186203 -1004.3541698 -1004.3532256 -1004.4336056 5.4565428,3.6924781,-9.1490209,0.1629177,7.9404967,4.4663915 C01 [X(C16H25B1N1O4)] 1.8006881 -0.8034944 1.1996125 0.0660629 0.0560453 0.0444212 -0.0477581 0.1576545 0.0861394 0.0810274 0.093309 0.1034407 -0.0742987 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-0.1332471 0.0448861 0.0954209 -0.0255944 0.1067127 -0.122066 0.0083954 -0.0266422 0.0062781 0.163467 0.0056678 -0.1093056 -0.0498703 -0.1206692 -0.0695527 -0.0474163 -0.0527043 -0.0442778 0.1526915 -0.1358916 0.028765 -0.0783779 0.0282862 0.092666 0.0029046 -0.0818477 0.0026387 0.1417797 315.9853141|-3.4101837|307.4142494|18.8152151|-3.0873384|244.9982092 0.000000802 -0.000004298 0.000005559 0.000004224 0.000002811 0.000000439 -0.000006906 0.000005947 -0.000006550 -0.000000399 -0.000005251 -0.000003865 -0.000002252 0.000002774 -0.000000518 0.000001661 -0.000000326 -0.000003034 -0.000014590 0.000001802 -0.000003216 0.000002845 0.000001549 -0.000001103 -0.000003550 -0.000000890 -0.000011000 -0.000005801 -0.000001965 0.000011311 -0.000002375 -0.000007740 -0.000000882 0.000003896 -0.000000490 -0.000001577 -0.000000147 0.000007479 0.000007512 -0.000003504 0.000003240 0.000004949 0.000001196 0.000001695 0.000008872 -0.000002038 0.000000157 0.000004521 -0.000001147 0.000000644 -0.000002811 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-0.000001856 -0.000000982 -0.000002279 0.000000614 0.000001246 -0.000002487 -0.000003824 0.000000088 -0.000002389 -0.000001842 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5324,-2.1966,.212;3.0627,-1.3921,.7638;1.1393,-1.6988,-.0566;.1166,-1.7306,1.0356;.4323,-1.0637,1.8669;.0652,-2.7364,1.4704;.9361,-.785,-1.1256;.654,-1.1337,-2.0354;1.4531,.4805,-1.1522;1.7931,.854,.0966;1.5514,1.1632,-2.1564;2.5986,2.058,.3656;1.8202,3.305,-.0112;2.3723,4.1871,.3339;1.679,3.3812,-1.0919;.8384,3.3088,.478;2.7992,1.9788,1.8682;3.3147,1.0504,2.1417;3.4037,2.8267,2.2078;1.8364,2.0126,2.3937;3.9242,1.9456,-.3635;3.7956,2.0021,-1.448;4.5779,2.7676,-.0497;4.42,1.0003,-.1091;2.5487,-3.4425,1.0963;3.5794,-3.7872,1.235;2.1305,-3.26,2.0923;1.9815,-4.2593,.6297;3.3042,-2.454,-1.0804;2.8073,-3.2291,-1.6795;3.3949,-1.5545,-1.7004;4.3172,-2.8025,-.8502;-1.1842,-1.4034,.5999;-1.6898,-.1314,.588;-.9813,.987,.9243;-.0234,.8757,1.0185;-3.1942,.0383,.1881;-3.7796,1.3106,.1125;-3.9985,-1.0728,-.1044;-5.117,1.4707,-.2411;-3.1739,2.1878,.3345;-5.3363,-.9224,-.4599;-3.5649,-2.0701,-.0512;-5.8978,.3521,-.5285;-5.5518,2.4665,-.2941;-5.943,-1.7973,-.6833;-6.9428,.4733,-.8055; Gaussian 16 25-Apr-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5324,-2.1966,.212;3.0627,-1.3921,.7638;1.1393,-1.6988,-.0566;.1166,-1.7306,1.0356;.4323,-1.0637,1.8669;.0652,-2.7364,1.4704;.9361,-.785,-1.1256;.654,-1.1337,-2.0354;1.4531,.4805,-1.1522;1.7931,.854,.0966;1.5514,1.1632,-2.1564;2.5986,2.058,.3656;1.8202,3.305,-.0112;2.3723,4.1871,.3339;1.679,3.3812,-1.0919;.8384,3.3088,.478;2.7992,1.9788,1.8682;3.3147,1.0504,2.1417;3.4037,2.8267,2.2078;1.8364,2.0126,2.3937;3.9242,1.9456,-.3635;3.7956,2.0021,-1.448;4.5779,2.7675,-.0497;4.42,1.0003,-.1091;2.5487,-3.4425,1.0963;3.5794,-3.7872,1.235;2.1305,-3.26,2.0923;1.9815,-4.2593,.6297;3.3042,-2.454,-1.0804;2.8073,-3.2291,-1.6795;3.3949,-1.5545,-1.7004;4.3172,-2.8025,-.8502;-1.1842,-1.4034,.5999;-1.6898,-.1314,.588;-.9813,.987,.9243;-.0234,.8757,1.0185;-3.1942,.0383,.1881;-3.7796,1.3106,.1125;-3.9985,-1.0728,-.1044;-5.117,1.4707,-.2411;-3.1739,2.1878,.3345;-5.3363,-.9224,-.4599;-3.5649,-2.0701,-.0512;-5.8978,.3521,-.5285;-5.5518,2.4665,-.2941;-5.943,-1.7973,-.6833;-6.9428,.4733,-.8055; chk=S-N-Boc-valinol_radical Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 11 16 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 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 15.9949146 11.0093053 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 3 0 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 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 5.6000000 2.7500000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 954 A 954 1356 1020 83 82 1890.0307733531 47 47 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.110381 0.000000 1.503604 2.113491 0.000000 2.594546 2.977954 1.496606 0.000000 2.903898 2.871207 2.145490 1.111539 0.000000 2.821756 3.360350 2.135924 1.096979 1.757836 0.000000 2.515976 2.908818 1.420896 2.497262 3.047389 3.362356 0.000000 3.115948 3.701967 2.114298 3.174220 3.909197 3.899408 1.014333 0.000000 3.192641 3.125497 2.459285 3.385507 3.541431 4.376407 1.367354 2.006117 0.000000 3.140987 2.664939 2.639582 3.220602 2.943338 4.214717 2.216888 3.129532 1.347058 0.000000 4.226127 4.164316 3.573493 4.541092 4.732727 5.528965 2.288405 2.469009 1.218266 2.286959 0.000000 4.257867 3.503862 4.052306 4.578513 4.085589 5.534024 3.615312 4.442241 2.470680 1.473399 2.873643 0.000000 5.552013 4.920100 5.050123 5.418083 4.953746 6.463313 4.330376 5.015986 3.068299 2.453585 3.043291 1.517550 0.000000 6.386868 5.638166 6.026325 6.371833 5.803911 7.385813 5.377280 6.072699 4.097826 3.391420 4.002434 2.141340 1.096360 0.000000 5.791433 5.305004 5.212459 5.753133 5.483332 6.826118 4.232128 4.725029 2.910122 2.795138 2.463542 2.172777 1.092592 1.778494 0.000000 5.766210 5.208370 5.044969 5.121244 4.605721 6.174710 4.397738 5.107524 3.321777 2.661358 3.471562 2.162231 1.096901 1.773467 1.782298 0.000000 4.499722 3.556906 4.470388 4.652861 3.854755 5.465023 4.480214 5.433893 3.630300 2.327173 4.291750 1.517935 2.499846 2.722667 3.461744 2.746993 0.000000 3.857241 2.815597 4.137953 4.380084 3.585127 5.034891 4.438637 5.412710 3.826170 2.556552 4.647066 2.163877 3.457089 3.740986 4.308613 3.741611 1.096533 0.000000 5.475045 4.472116 5.543958 5.740086 4.907256 6.529822 5.499609 6.422703 4.538629 3.308027 5.024424 2.152419 2.767696 2.534941 3.764336 3.131314 1.095366 1.779799 0.000000 4.791837 3.968925 4.501637 4.337544 3.422448 5.152054 4.585106 5.560107 3.881725 2.573146 4.637508 2.167085 2.730233 3.042792 3.748030 2.519127 1.097411 1.781728 1.775831 0.000000 4.407516 3.626749 4.596925 5.474512 5.121002 6.338550 4.119036 4.792959 2.979110 2.438293 3.075255 1.517086 2.529653 2.814080 2.762711 3.476860 2.499398 2.729246 2.767502 3.459150 0.000000 4.688326 4.117040 4.763257 5.799726 5.630310 6.699793 4.006136 4.477558 2.808943 2.777489 2.498429 2.173795 2.768505 3.158387 2.551242 3.763266 3.462741 3.744745 3.768182 4.312530 1.093625 0.000000 5.375401 4.501110 5.636662 6.427626 5.961382 7.277989 5.200113 5.878790 4.026191 3.382061 4.021422 2.143249 2.809846 2.650803 3.141047 3.815098 2.732028 3.057182 2.545333 3.749108 1.096026 1.775739 0.000000 3.726376 2.885746 4.248600 5.223726 4.905771 5.951666 4.044542 4.737889 3.187574 2.639018 3.528023 2.159084 3.475699 3.813809 3.761357 4.301336 2.737510 2.508036 3.120439 3.736826 1.097347 1.785012 1.775309 0.000000 1.527910 2.139853 2.521144 2.974774 3.275886 2.608894 3.820933 4.327559 4.652536 4.475468 5.726015 5.549035 6.876498 7.669632 7.218584 6.991895 5.481659 4.676065 6.424156 5.652333 5.749340 6.137765 6.632913 4.969201 0.000000 2.161661 2.495130 3.461794 4.032415 4.209619 3.675506 4.644664 5.127833 5.332315 5.101712 6.334150 5.990366 7.412682 8.115364 7.772576 7.644534 5.852886 4.928969 6.687438 6.165932 5.961519 6.384505 6.753706 5.043158 1.095642 0.000000 2.197242 2.474481 2.835086 2.740692 2.785351 2.219561 4.231661 4.872242 4.997703 4.584891 6.160488 5.610857 6.900759 7.655718 7.378967 6.886497 5.286038 4.470383 6.219553 5.289410 6.028848 6.557172 6.849036 5.313947 1.095539 1.764156 0.000000 2.175497 3.067257 2.781451 3.168059 3.760602 2.588035 4.030431 4.316698 5.091177 5.144411 6.111531 6.352851 7.593127 8.460614 7.837926 7.655374 6.412165 5.679464 7.397639 6.516878 6.577367 6.842017 7.521931 5.844254 1.098473 1.772760 1.777636 0.000000 1.527134 2.141735 2.511001 3.893742 4.343620 4.132471 2.897483 3.111073 3.470293 3.822454 4.161028 4.790254 6.042468 6.853642 6.057297 6.458907 5.347703 4.760487 6.221583 5.845865 4.500527 4.498128 5.472547 3.757676 2.507175 2.685965 3.477525 2.816590 0.000000 2.172443 3.067553 2.785291 4.105715 4.786071 4.205169 3.127607 3.025589 3.984153 4.566715 4.593201 5.672721 6.815639 7.696990 6.731660 7.160671 6.301433 5.759608 7.220847 6.708928 5.455052 5.328807 6.461539 4.791122 2.795966 3.066267 3.832152 2.659986 1.098520 0.000000 2.193905 2.491791 2.794678 4.273564 4.662956 4.747337 2.639725 2.793178 2.865732 3.405253 3.315502 4.237065 5.380366 6.176597 5.260813 5.910355 5.057013 4.642561 5.871097 5.649337 3.783998 3.588027 4.775430 3.179639 3.478758 3.692626 4.346446 3.839605 1.096163 1.774811 0.000000 2.163478 2.483516 3.456412 4.727556 5.049561 4.844460 3.946889 4.196270 4.367189 4.542804 5.008262 5.296783 6.651357 7.351114 6.727309 7.156327 5.705598 4.980039 6.471015 6.313651 4.789129 4.869648 5.633291 3.875652 2.706641 2.421166 3.694465 3.125360 1.095725 1.774713 1.769437 0.000000 3.820128 4.250165 2.432512 1.410360 2.081813 2.023815 2.802733 3.224305 3.684338 3.770053 4.654890 5.132822 5.618634 6.631254 5.826926 5.129340 5.377291 5.351477 6.444252 4.900150 6.183889 6.371057 7.142874 6.139031 4.282437 5.364552 4.081884 4.263659 4.906428 4.945825 5.126608 5.858821 0.000000 4.715295 4.920088 3.297912 2.453789 2.647341 3.262655 3.202954 3.657858 3.644258 3.652817 4.439934 4.820118 4.948560 5.934246 5.148779 4.270685 5.122802 5.371742 6.108873 4.504685 6.061119 6.227961 6.935041 6.252733 5.402492 6.445820 5.161976 5.524459 5.754828 5.912823 5.754644 6.729578 1.368832 0.000000 4.794658 4.694653 3.559841 2.933129 2.663139 3.906072 3.319381 3.991372 3.239493 2.898217 3.991973 3.778151 3.754504 4.672865 4.107857 2.983417 4.020729 4.465525 4.925404 3.339238 5.161508 5.429269 5.918015 5.499235 5.666632 6.609805 5.392991 6.032265 5.850137 6.237680 5.700761 6.751476 2.420837 1.366036 0.000000 4.076984 3.838247 3.022537 2.610113 2.165372 3.641352 2.876770 3.717902 2.654851 2.037185 3.555670 2.949452 3.218847 4.144160 3.691912 2.637193 3.147383 3.526324 4.119011 2.577409 4.317286 4.683813 5.088464 4.585984 5.026783 5.896611 4.785003 5.526183 5.154127 5.669369 4.998306 5.988478 2.591678 1.994096 0.968850 0.000000 6.147318 6.444106 4.675085 3.848189 4.145385 4.468419 4.411643 4.596260 4.856855 5.054340 5.411311 6.137325 5.987896 6.944039 6.046627 5.200146 6.519845 6.870635 7.442183 5.836924 7.390121 7.442495 8.240756 7.680448 6.776534 7.849337 6.546510 6.741780 7.074552 7.083903 7.036961 8.097446 2.507560 1.565797 2.517738 3.382934 0.000000 7.221687 7.385589 5.768975 5.028099 5.143519 5.744987 5.306845 5.499557 5.447029 5.591423 5.795647 6.426856 5.945673 6.794845 5.961149 5.045049 6.841757 7.383367 7.634706 6.102205 7.744650 7.765196 8.485110 8.208500 7.975440 9.022381 7.729132 8.030040 8.110229 8.198069 7.935310 9.132520 3.786731 2.583157 2.931653 3.888306 1.402577 0.000000 6.634511 7.121611 5.176052 4.320481 4.849566 4.664894 5.047370 5.037661 5.764622 6.107001 6.325490 7.317419 7.282254 8.273224 7.283413 6.552319 7.707907 7.939478 8.680150 7.057406 8.482224 8.485820 9.397118 8.670013 7.065651 8.160104 6.868345 6.815649 7.496004 7.310956 7.579015 8.526385 2.919844 2.587583 3.795368 4.567121 1.402513 2.403222 0.000000 8.495169 8.724284 7.015740 6.266478 6.454583 6.890858 6.519953 6.580720 6.706422 6.945726 6.944737 7.761619 7.179238 7.987412 7.110506 6.273908 8.208085 8.771920 8.968680 7.455592 9.054486 9.009612 9.783058 9.549462 9.202757 10.268969 8.963821 9.164004 9.328627 9.324763 9.150547 10.374692 4.943079 3.872903 4.323912 5.280591 2.435806 1.392532 2.781897 0.000000 7.197196 7.203821 5.819083 5.164532 5.091655 6.002437 5.278364 5.594737 5.151110 5.148436 5.438981 5.774024 5.129192 5.895589 5.197118 4.168429 6.170364 6.830852 6.868900 5.419808 7.136477 7.196265 7.782912 7.698962 8.063986 9.061902 7.804104 8.260086 8.094011 8.317054 7.829045 9.078660 4.114035 2.764973 2.568501 3.480609 2.154507 1.088840 3.391699 2.149657 0.000000 7.999475 8.500673 6.534396 5.711694 6.221770 6.015996 6.309042 6.197518 6.967258 7.368354 7.393722 8.516223 8.323886 9.282208 8.254382 7.543792 8.945518 9.246545 9.877207 8.258644 9.694926 9.639515 10.586502 9.950085 8.422905 9.516781 8.229856 8.116107 8.797049 8.551357 8.841414 9.842559 4.312050 3.875584 4.952569 5.800412 2.435453 2.781562 1.392318 2.413082 3.870394 0.000000 6.104308 6.711872 4.718809 3.853507 4.546335 3.992034 4.802512 4.755222 5.735653 6.105690 6.407959 7.429867 7.608683 8.634285 7.635335 6.971413 7.783207 7.865997 8.811495 7.198616 8.503534 8.527055 9.471374 8.555026 6.369932 7.459464 6.200608 6.001509 6.956342 6.678265 7.171010 7.956231 2.556511 2.771770 4.119756 4.728989 2.154054 3.391449 1.088802 3.870692 4.293088 2.149894 0.000000 8.838179 9.219753 7.345051 6.554169 6.914680 7.006533 6.953531 6.885064 7.378448 7.732568 7.668021 8.711978 8.279801 9.156771 8.179360 7.425075 9.166679 9.617020 10.006445 8.432992 9.951858 9.875782 10.761226 10.346659 9.401188 10.491017 9.185270 9.202670 9.636158 9.483082 9.558366 10.695843 5.154862 4.380332 5.165875 6.097177 2.814540 2.411717 2.411917 1.394160 3.396211 1.394387 3.396649 0.000000 9.346417 9.498321 7.885228 7.177366 7.276117 7.857114 7.304538 7.382763 7.331367 7.529946 7.457999 8.187231 7.424897 8.133039 7.331983 6.491541 8.640138 9.303336 9.305341 7.875031 9.490587 9.429819 10.137083 10.080702 10.122620 11.172557 9.874466 10.140991 10.161587 10.209507 9.909037 11.201260 5.903449 4.737282 4.956115 5.900525 3.418628 2.154522 3.869775 1.087881 2.475329 3.399804 4.958572 2.155354 0.000000 8.531944 9.130262 7.110649 6.299018 6.905506 6.451216 6.967191 6.766685 7.753093 8.214883 8.191466 9.429857 9.314097 10.295260 9.223850 8.567837 9.858726 10.089300 10.821296 9.192557 10.558126 10.481455 11.485992 10.749309 8.830767 9.915428 8.661664 8.401327 9.278972 8.922438 9.396208 10.310647 4.944432 4.741380 5.912327 6.714311 3.418310 3.869445 2.154306 3.399684 4.958278 1.087885 2.475766 2.155423 4.299387 0.000000 9.896682 10.298249 8.402351 7.621173 7.993549 8.037026 7.985161 7.861684 8.403091 8.790625 8.628587 9.742787 9.243407 10.092740 9.103575 8.380658 10.213832 10.688091 11.030386 9.469981 10.975276 10.865764 11.771237 11.396348 10.442179 11.533985 10.230325 10.202927 10.660473 10.465959 10.572629 11.726909 6.217574 5.468218 6.228697 7.167078 3.902427 3.398510 3.398628 2.155773 4.294676 2.155990 4.295118 1.087886 2.483907 2.483941 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5506,2.1951,-.0979;3.084,1.4003,-.6606;1.1489,1.7027,.1336;.146,1.7708,-.9752;.471,1.1225,-1.8176;.1105,2.7877,-1.3852;.9193,.764,1.1753;.6239,1.092,2.0885;1.4255,-.5062,1.1788;1.7845,-.8509,-.073;1.5003,-1.2148,2.1669;2.5849,-2.0546,-.3583;1.7898,-3.304,-.027;2.3408,-4.1818,-.3846;1.6289,-3.4063,1.0488;.8169,-3.287,-.5332;2.8128,-1.9392,-1.8545;3.3405,-1.0087,-2.0953;3.4163,-2.7835,-2.205;1.8592,-1.9515,-2.3976;3.8982,-1.972,.3966;3.7499,-2.0548,1.477;4.5507,-2.7914,.0736;4.4061,-1.0249,.175;2.5926,3.4628,-.9498;3.6284,3.8021,-1.0616;2.1907,3.3091,-1.9573;2.0238,4.2724,-.4726;3.3013,2.4132,1.214;2.8002,3.1772,1.8238;3.3736,1.4977,1.8124;4.321,2.7587,1.0105;-1.165,1.4439,-.5709;-1.681,.1764,-.6001;-.9757,-.9392,-.9523;-.0155,-.8338,-1.0268;-3.1935,.0095,-.2312;-3.7906,-1.2592,-.1982;-3.9939,1.1197,.0753;-5.1352,-1.4168,.1278;-3.1881,-2.1357,-.4318;-5.3389,.9718,.4034;-3.5513,2.1143,.055;-5.9119,-.2991,.4297;-5.579,-2.4098,.1478;-5.9424,1.846,.6382;-6.9627,-.4182,.6852; 0.4165623 0.1671481 0.1366515 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 NBasis= 954 RedAO= T EigKep= 1.26D-06 NBF= 954 NBsUse= 953 1.00D-06 EigRej= 4.43D-07 NBFU= 953 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= 994 994 994 994 994 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1004.88373687396 -1004.94663139449 -0.062894520530 -1005.00770995621 -0.061078561721 -1005.00916118562 -0.001451229402 -1005.00943625852 -0.000275072903 -1005.00947049876 -0.000034240237 -1005.00947097657 -0.000000477809 -1005.00947111901 -0.000000142445 -1005.00947113750 -0.000000018490 -1005.00947114380 -0.000000006301 -1005.00947114606 -0.000000002262 -1005.00947114663 -0.000000000569 -1005.00947114679 -0.000000000153 -1005.00947114682 -0.000000000035 -1005.00947114681 0.000000000012 -1005.00947114686 -0.000000000053 -1005.00947115 16 0.7553 1.000897272553e+03 -6.125162483238e+03 2.229224966184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570760856 LenY= 1569719436 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. 0.7553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O B O H C C C C H C H C H H H 13 1 13 13 1 1 14 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 11 17 1 13 13 13 13 1 13 1 13 1 1 1 -0.02283 0.02272 0.16878 -0.02879 0.02481 0.01230 -0.03431 0.01497 0.04805 0.00566 0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00119 0.00006 0.00008 0.00002 0.00032 -0.00001 0.00001 0.00002 0.01025 -0.00052 -0.00023 -0.00031 0.01501 -0.00038 -0.00029 -0.00021 0.00306 -0.00062 0.00027 -0.00003 0.00029 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -25.66321 101.57059 189.74599 -32.36617 110.88399 54.96891 -11.08721 66.89664 54.01541 -3.43396 -0.02615 -0.02523 0.06589 0.03545 -0.03481 0.00938 1.34231 0.25099 0.36127 0.09376 0.35546 -0.04404 0.03401 0.07786 11.52619 -2.32361 -1.03220 -1.37172 16.87702 -1.69795 -1.30664 -0.94424 -1.85789 -0.88782 -0.16378 -0.15089 0.33092 -0.02399 -0.01222 0.02290 0.01846 0.01735 0.01422 -0.01661 -0.00018 -0.00226 0.01700 -9.15727 36.24291 67.70609 -11.54906 39.56617 19.61427 -3.95619 23.87038 19.27404 -1.22532 -0.00933 -0.00900 0.02351 0.01265 -0.01242 0.00335 0.47897 0.08956 0.12891 0.03346 0.12684 -0.01571 0.01214 0.02778 4.11283 -0.82912 -0.36831 -0.48946 6.02214 -0.60587 -0.46624 -0.33693 -0.66294 -0.31680 -0.05844 -0.05384 0.11808 -0.00856 -0.00436 0.00817 0.00659 0.00619 0.00507 -0.00593 -0.00006 -0.00081 0.00607 -8.56033 33.88030 63.29245 -10.79619 36.98692 18.33565 -3.69829 22.31432 18.01760 -1.14545 -0.00872 -0.00842 0.02198 0.01182 -0.01161 0.00313 0.44775 0.08372 0.12051 0.03128 0.11857 -0.01469 0.01135 0.02597 3.84472 -0.77507 -0.34431 -0.45756 5.62957 -0.56638 -0.43585 -0.31497 -0.61972 -0.29614 -0.05463 -0.05033 0.11038 -0.00800 -0.00408 0.00764 0.00616 0.00579 0.00474 -0.00554 -0.00006 -0.00075 0.00567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.009487 0.013612 -0.388072 0.001865 -0.002574 -0.002676 -0.011896 -0.009871 -0.010606 -0.012262 -0.003027 -0.001384 -0.001199 -0.000601 -0.001085 -0.001087 -0.001208 -0.000463 -0.000446 -0.001382 0.000045 -0.000044 0.000083 0.001178 -0.003605 0.001830 -0.002619 -0.003529 0.011888 0.002014 0.004383 0.005447 0.022513 0.004316 -0.000670 -0.001929 0.002163 0.000922 0.002007 0.000536 0.000491 0.000949 0.002642 0.000711 0.000339 0.000792 0.000419 -0.004950 -0.007273 0.494165 -0.001602 -0.008668 -0.004524 0.018381 -0.005375 0.035061 0.010116 0.011719 0.003534 0.002390 0.001249 0.001973 0.002114 0.002018 0.000933 0.000869 0.001538 0.001590 0.000965 0.000747 0.000725 0.000671 0.000286 -0.000889 0.008499 -0.011637 -0.002475 -0.004709 -0.002701 -0.012930 -0.001010 -0.000030 0.004646 -0.000989 -0.000020 -0.000814 -0.000208 0.000192 -0.000531 -0.001337 -0.000170 -0.000051 -0.000401 -0.000180 -0.004537 -0.006340 -0.106093 -0.000263 0.011242 0.007201 -0.006485 0.015245 -0.024455 0.002145 -0.008693 -0.002150 -0.001190 -0.000648 -0.000888 -0.001027 -0.000810 -0.000470 -0.000422 -0.000155 -0.001635 -0.000921 -0.000831 -0.001904 0.002935 -0.002116 0.003508 -0.004971 -0.000251 0.000461 0.000326 -0.002746 -0.009583 -0.003306 0.000701 -0.002718 -0.001174 -0.000902 -0.001193 -0.000328 -0.000683 -0.000418 -0.001305 -0.000541 -0.000288 -0.000391 -0.000239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.000302 -0.000630 -0.464818 0.009985 0.001021 -0.007211 -0.006898 0.002466 -0.026608 0.001477 -0.016431 -0.002370 -0.000225 -0.000384 -0.000250 0.000283 -0.001370 -0.001792 -0.000873 -0.000603 -0.001756 -0.001674 -0.001180 -0.002549 0.007715 0.004217 0.002974 0.005266 0.001916 0.005261 -0.001555 0.002709 0.003284 0.003935 0.006343 0.004589 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON01 GRUFOR 2022-04-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1005.0094711 S2=0.755318 S2-1=0. S2A=0.750022 RMSD=4.151e-09 Dipole=1.7549803,-0.7894789,1.1707704 Quadrupole=5.1023626,3.6918778,-8.7942404,0.1959347,7.7520673,4.4442652 PG=C01 [X(C16H25B1N1O4)] 0 2.5324452943 -2.1965828805 0.2120292522 0 3.0627428235 -1.3920780686 0.7638466411 0 1.1393038891 -1.6987766637 -0.0566181926 0 0.1165988118 -1.7306179779 1.0355762191 0 0.4322947647 -1.0637406014 1.8669189063 0 0.065163399 -2.7364442277 1.470353213 0 0.9360699482 -0.7850251468 -1.1255898686 0 0.6539550079 -1.1337358952 -2.0353606523 0 1.4531020598 0.4805288244 -1.1521733235 0 1.7930850572 0.8539628935 0.0966353748 0 1.5513790239 1.1632160248 -2.1563902317 0 2.5985974804 2.0579993457 0.365616888 0 1.8201922828 3.3050283761 -0.0111634291 0 2.3723330015 4.1871151472 0.3338995825 0 1.6790378555 3.3812409519 -1.0919152959 0 0.8384192873 3.3087516386 0.4780183146 0 2.7991998935 1.9787734482 1.8681508971 0 3.3146617164 1.0504041735 2.1416714178 0 3.40366753 2.8267445855 2.2078438137 0 1.8364348788 2.0126197625 2.3937452414 0 3.9242454334 1.9456245483 -0.3634775478 0 3.7956322831 2.0020976783 -1.4480445482 0 4.5778845625 2.7675503906 -0.0496838886 0 4.4200002398 1.000274314 -0.109096878 0 2.5486935475 -3.4424902642 1.0963137618 0 3.579395293 -3.7872245362 1.23503135 0 2.1304763604 -3.2600013289 2.0923043443 0 1.9814563149 -4.2592870794 0.6297000641 0 3.3041954018 -2.4539606915 -1.080369865 0 2.8072880753 -3.2291348598 -1.679480239 0 3.3948578653 -1.5545369518 -1.7003624854 0 4.3171847806 -2.8024810074 -0.8501522397 0 -1.1842429558 -1.4033730245 0.5998749713 0 -1.6898358199 -0.1313917269 0.5879725684 0 -0.9812524059 0.9870250122 0.9242883704 0 -0.0234454272 0.8756797701 1.0185175731 0 -3.1941708781 0.0383253907 0.1881059633 0 -3.7796356111 1.310623898 0.1125472651 0 -3.9985296949 -1.0727570847 -0.1043769947 0 -5.1169512749 1.4707399435 -0.2411423024 0 -3.1738848687 2.1877552418 0.3345372443 0 -5.3362547739 -0.9223744103 -0.4599414158 0 -3.564872805 -2.0700550378 -0.051190475 0 -5.8978166161 0.3520925561 -0.5284739255 0 -5.5517806591 2.4665347103 -0.2940703719 0 -5.9429899608 -1.7972869895 -0.6833103272 0 -6.9428324116 0.473250829 -0.8055287397 Gaussian 16 25-Apr-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5324,-2.1966,.212;3.0627,-1.3921,.7638;1.1393,-1.6988,-.0566;.1166,-1.7306,1.0356;.4323,-1.0637,1.8669;.0652,-2.7364,1.4704;.9361,-.785,-1.1256;.654,-1.1337,-2.0354;1.4531,.4805,-1.1522;1.7931,.854,.0966;1.5514,1.1632,-2.1564;2.5986,2.058,.3656;1.8202,3.305,-.0112;2.3723,4.1871,.3339;1.679,3.3812,-1.0919;.8384,3.3088,.478;2.7992,1.9788,1.8682;3.3147,1.0504,2.1417;3.4037,2.8267,2.2078;1.8364,2.0126,2.3937;3.9242,1.9456,-.3635;3.7956,2.0021,-1.448;4.5779,2.7675,-.0497;4.42,1.0003,-.1091;2.5487,-3.4425,1.0963;3.5794,-3.7872,1.235;2.1305,-3.26,2.0923;1.9815,-4.2593,.6297;3.3042,-2.454,-1.0804;2.8073,-3.2291,-1.6795;3.3949,-1.5545,-1.7004;4.3172,-2.8025,-.8502;-1.1842,-1.4034,.5999;-1.6898,-.1314,.588;-.9813,.987,.9243;-.0234,.8757,1.0185;-3.1942,.0383,.1881;-3.7796,1.3106,.1125;-3.9985,-1.0728,-.1044;-5.117,1.4707,-.2411;-3.1739,2.1878,.3345;-5.3363,-.9224,-.4599;-3.5649,-2.0701,-.0512;-5.8978,.3521,-.5285;-5.5518,2.4665,-.2941;-5.943,-1.7973,-.6833;-6.9428,.4733,-.8055; chk=S-N-Boc-valinol_radical Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 11 16 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 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 15.9949146 11.0093053 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 3 0 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 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 5.6000000 2.7500000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 954 A 954 1356 1020 83 82 1890.0307733531 47 47 47 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.110381 0.000000 1.503604 2.113491 0.000000 2.594546 2.977954 1.496606 0.000000 2.903898 2.871207 2.145490 1.111539 0.000000 2.821756 3.360350 2.135924 1.096979 1.757836 0.000000 2.515976 2.908818 1.420896 2.497262 3.047389 3.362356 0.000000 3.115948 3.701967 2.114298 3.174220 3.909197 3.899408 1.014333 0.000000 3.192641 3.125497 2.459285 3.385507 3.541431 4.376407 1.367354 2.006117 0.000000 3.140987 2.664939 2.639582 3.220602 2.943338 4.214717 2.216888 3.129532 1.347058 0.000000 4.226127 4.164316 3.573493 4.541092 4.732727 5.528965 2.288405 2.469009 1.218266 2.286959 0.000000 4.257867 3.503862 4.052306 4.578513 4.085589 5.534024 3.615312 4.442241 2.470680 1.473399 2.873643 0.000000 5.552013 4.920100 5.050123 5.418083 4.953746 6.463313 4.330376 5.015986 3.068299 2.453585 3.043291 1.517550 0.000000 6.386868 5.638166 6.026325 6.371833 5.803911 7.385813 5.377280 6.072699 4.097826 3.391420 4.002434 2.141340 1.096360 0.000000 5.791433 5.305004 5.212459 5.753133 5.483332 6.826118 4.232128 4.725029 2.910122 2.795138 2.463542 2.172777 1.092592 1.778494 0.000000 5.766210 5.208370 5.044969 5.121244 4.605721 6.174710 4.397738 5.107524 3.321777 2.661358 3.471562 2.162231 1.096901 1.773467 1.782298 0.000000 4.499722 3.556906 4.470388 4.652861 3.854755 5.465023 4.480214 5.433893 3.630300 2.327173 4.291750 1.517935 2.499846 2.722667 3.461744 2.746993 0.000000 3.857241 2.815597 4.137953 4.380084 3.585127 5.034891 4.438637 5.412710 3.826170 2.556552 4.647066 2.163877 3.457089 3.740986 4.308613 3.741611 1.096533 0.000000 5.475045 4.472116 5.543958 5.740086 4.907256 6.529822 5.499609 6.422703 4.538629 3.308027 5.024424 2.152419 2.767696 2.534941 3.764336 3.131314 1.095366 1.779799 0.000000 4.791837 3.968925 4.501637 4.337544 3.422448 5.152054 4.585106 5.560107 3.881725 2.573146 4.637508 2.167085 2.730233 3.042792 3.748030 2.519127 1.097411 1.781728 1.775831 0.000000 4.407516 3.626749 4.596925 5.474512 5.121002 6.338550 4.119036 4.792959 2.979110 2.438293 3.075255 1.517086 2.529653 2.814080 2.762711 3.476860 2.499398 2.729246 2.767502 3.459150 0.000000 4.688326 4.117040 4.763257 5.799726 5.630310 6.699793 4.006136 4.477558 2.808943 2.777489 2.498429 2.173795 2.768505 3.158387 2.551242 3.763266 3.462741 3.744745 3.768182 4.312530 1.093625 0.000000 5.375401 4.501110 5.636662 6.427626 5.961382 7.277989 5.200113 5.878790 4.026191 3.382061 4.021422 2.143249 2.809846 2.650803 3.141047 3.815098 2.732028 3.057182 2.545333 3.749108 1.096026 1.775739 0.000000 3.726376 2.885746 4.248600 5.223726 4.905771 5.951666 4.044542 4.737889 3.187574 2.639018 3.528023 2.159084 3.475699 3.813809 3.761357 4.301336 2.737510 2.508036 3.120439 3.736826 1.097347 1.785012 1.775309 0.000000 1.527910 2.139853 2.521144 2.974774 3.275886 2.608894 3.820933 4.327559 4.652536 4.475468 5.726015 5.549035 6.876498 7.669632 7.218584 6.991895 5.481659 4.676065 6.424156 5.652333 5.749340 6.137765 6.632913 4.969201 0.000000 2.161661 2.495130 3.461794 4.032415 4.209619 3.675506 4.644664 5.127833 5.332315 5.101712 6.334150 5.990366 7.412682 8.115364 7.772576 7.644534 5.852886 4.928969 6.687438 6.165932 5.961519 6.384505 6.753706 5.043158 1.095642 0.000000 2.197242 2.474481 2.835086 2.740692 2.785351 2.219561 4.231661 4.872242 4.997703 4.584891 6.160488 5.610857 6.900759 7.655718 7.378967 6.886497 5.286038 4.470383 6.219553 5.289410 6.028848 6.557172 6.849036 5.313947 1.095539 1.764156 0.000000 2.175497 3.067257 2.781451 3.168059 3.760602 2.588035 4.030431 4.316698 5.091177 5.144411 6.111531 6.352851 7.593127 8.460614 7.837926 7.655374 6.412165 5.679464 7.397639 6.516878 6.577367 6.842017 7.521931 5.844254 1.098473 1.772760 1.777636 0.000000 1.527134 2.141735 2.511001 3.893742 4.343620 4.132471 2.897483 3.111073 3.470293 3.822454 4.161028 4.790254 6.042468 6.853642 6.057297 6.458907 5.347703 4.760487 6.221583 5.845865 4.500527 4.498128 5.472547 3.757676 2.507175 2.685965 3.477525 2.816590 0.000000 2.172443 3.067553 2.785291 4.105715 4.786071 4.205169 3.127607 3.025589 3.984153 4.566715 4.593201 5.672721 6.815639 7.696990 6.731660 7.160671 6.301433 5.759608 7.220847 6.708928 5.455052 5.328807 6.461539 4.791122 2.795966 3.066267 3.832152 2.659986 1.098520 0.000000 2.193905 2.491791 2.794678 4.273564 4.662956 4.747337 2.639725 2.793178 2.865732 3.405253 3.315502 4.237065 5.380366 6.176597 5.260813 5.910355 5.057013 4.642561 5.871097 5.649337 3.783998 3.588027 4.775430 3.179639 3.478758 3.692626 4.346446 3.839605 1.096163 1.774811 0.000000 2.163478 2.483516 3.456412 4.727556 5.049561 4.844460 3.946889 4.196270 4.367189 4.542804 5.008262 5.296783 6.651357 7.351114 6.727309 7.156327 5.705598 4.980039 6.471015 6.313651 4.789129 4.869648 5.633291 3.875652 2.706641 2.421166 3.694465 3.125360 1.095725 1.774713 1.769437 0.000000 3.820128 4.250165 2.432512 1.410360 2.081813 2.023815 2.802733 3.224305 3.684338 3.770053 4.654890 5.132822 5.618634 6.631254 5.826926 5.129340 5.377291 5.351477 6.444252 4.900150 6.183889 6.371057 7.142874 6.139031 4.282437 5.364552 4.081884 4.263659 4.906428 4.945825 5.126608 5.858821 0.000000 4.715295 4.920088 3.297912 2.453789 2.647341 3.262655 3.202954 3.657858 3.644258 3.652817 4.439934 4.820118 4.948560 5.934246 5.148779 4.270685 5.122802 5.371742 6.108873 4.504685 6.061119 6.227961 6.935041 6.252733 5.402492 6.445820 5.161976 5.524459 5.754828 5.912823 5.754644 6.729578 1.368832 0.000000 4.794658 4.694653 3.559841 2.933129 2.663139 3.906072 3.319381 3.991372 3.239493 2.898217 3.991973 3.778151 3.754504 4.672865 4.107857 2.983417 4.020729 4.465525 4.925404 3.339238 5.161508 5.429269 5.918015 5.499235 5.666632 6.609805 5.392991 6.032265 5.850137 6.237680 5.700761 6.751476 2.420837 1.366036 0.000000 4.076984 3.838247 3.022537 2.610113 2.165372 3.641352 2.876770 3.717902 2.654851 2.037185 3.555670 2.949452 3.218847 4.144160 3.691912 2.637193 3.147383 3.526324 4.119011 2.577409 4.317286 4.683813 5.088464 4.585984 5.026783 5.896611 4.785003 5.526183 5.154127 5.669369 4.998306 5.988478 2.591678 1.994096 0.968850 0.000000 6.147318 6.444106 4.675085 3.848189 4.145385 4.468419 4.411643 4.596260 4.856855 5.054340 5.411311 6.137325 5.987896 6.944039 6.046627 5.200146 6.519845 6.870635 7.442183 5.836924 7.390121 7.442495 8.240756 7.680448 6.776534 7.849337 6.546510 6.741780 7.074552 7.083903 7.036961 8.097446 2.507560 1.565797 2.517738 3.382934 0.000000 7.221687 7.385589 5.768975 5.028099 5.143519 5.744987 5.306845 5.499557 5.447029 5.591423 5.795647 6.426856 5.945673 6.794845 5.961149 5.045049 6.841757 7.383367 7.634706 6.102205 7.744650 7.765196 8.485110 8.208500 7.975440 9.022381 7.729132 8.030040 8.110229 8.198069 7.935310 9.132520 3.786731 2.583157 2.931653 3.888306 1.402577 0.000000 6.634511 7.121611 5.176052 4.320481 4.849566 4.664894 5.047370 5.037661 5.764622 6.107001 6.325490 7.317419 7.282254 8.273224 7.283413 6.552319 7.707907 7.939478 8.680150 7.057406 8.482224 8.485820 9.397118 8.670013 7.065651 8.160104 6.868345 6.815649 7.496004 7.310956 7.579015 8.526385 2.919844 2.587583 3.795368 4.567121 1.402513 2.403222 0.000000 8.495169 8.724284 7.015740 6.266478 6.454583 6.890858 6.519953 6.580720 6.706422 6.945726 6.944737 7.761619 7.179238 7.987412 7.110506 6.273908 8.208085 8.771920 8.968680 7.455592 9.054486 9.009612 9.783058 9.549462 9.202757 10.268969 8.963821 9.164004 9.328627 9.324763 9.150547 10.374692 4.943079 3.872903 4.323912 5.280591 2.435806 1.392532 2.781897 0.000000 7.197196 7.203821 5.819083 5.164532 5.091655 6.002437 5.278364 5.594737 5.151110 5.148436 5.438981 5.774024 5.129192 5.895589 5.197118 4.168429 6.170364 6.830852 6.868900 5.419808 7.136477 7.196265 7.782912 7.698962 8.063986 9.061902 7.804104 8.260086 8.094011 8.317054 7.829045 9.078660 4.114035 2.764973 2.568501 3.480609 2.154507 1.088840 3.391699 2.149657 0.000000 7.999475 8.500673 6.534396 5.711694 6.221770 6.015996 6.309042 6.197518 6.967258 7.368354 7.393722 8.516223 8.323886 9.282208 8.254382 7.543792 8.945518 9.246545 9.877207 8.258644 9.694926 9.639515 10.586502 9.950085 8.422905 9.516781 8.229856 8.116107 8.797049 8.551357 8.841414 9.842559 4.312050 3.875584 4.952569 5.800412 2.435453 2.781562 1.392318 2.413082 3.870394 0.000000 6.104308 6.711872 4.718809 3.853507 4.546335 3.992034 4.802512 4.755222 5.735653 6.105690 6.407959 7.429867 7.608683 8.634285 7.635335 6.971413 7.783207 7.865997 8.811495 7.198616 8.503534 8.527055 9.471374 8.555026 6.369932 7.459464 6.200608 6.001509 6.956342 6.678265 7.171010 7.956231 2.556511 2.771770 4.119756 4.728989 2.154054 3.391449 1.088802 3.870692 4.293088 2.149894 0.000000 8.838179 9.219753 7.345051 6.554169 6.914680 7.006533 6.953531 6.885064 7.378448 7.732568 7.668021 8.711978 8.279801 9.156771 8.179360 7.425075 9.166679 9.617020 10.006445 8.432992 9.951858 9.875782 10.761226 10.346659 9.401188 10.491017 9.185270 9.202670 9.636158 9.483082 9.558366 10.695843 5.154862 4.380332 5.165875 6.097177 2.814540 2.411717 2.411917 1.394160 3.396211 1.394387 3.396649 0.000000 9.346417 9.498321 7.885228 7.177366 7.276117 7.857114 7.304538 7.382763 7.331367 7.529946 7.457999 8.187231 7.424897 8.133039 7.331983 6.491541 8.640138 9.303336 9.305341 7.875031 9.490587 9.429819 10.137083 10.080702 10.122620 11.172557 9.874466 10.140991 10.161587 10.209507 9.909037 11.201260 5.903449 4.737282 4.956115 5.900525 3.418628 2.154522 3.869775 1.087881 2.475329 3.399804 4.958572 2.155354 0.000000 8.531944 9.130262 7.110649 6.299018 6.905506 6.451216 6.967191 6.766685 7.753093 8.214883 8.191466 9.429857 9.314097 10.295260 9.223850 8.567837 9.858726 10.089300 10.821296 9.192557 10.558126 10.481455 11.485992 10.749309 8.830767 9.915428 8.661664 8.401327 9.278972 8.922438 9.396208 10.310647 4.944432 4.741380 5.912327 6.714311 3.418310 3.869445 2.154306 3.399684 4.958278 1.087885 2.475766 2.155423 4.299387 0.000000 9.896682 10.298249 8.402351 7.621173 7.993549 8.037026 7.985161 7.861684 8.403091 8.790625 8.628587 9.742787 9.243407 10.092740 9.103575 8.380658 10.213832 10.688091 11.030386 9.469981 10.975276 10.865764 11.771237 11.396348 10.442179 11.533985 10.230325 10.202927 10.660473 10.465959 10.572629 11.726909 6.217574 5.468218 6.228697 7.167078 3.902427 3.398510 3.398628 2.155773 4.294676 2.155990 4.295118 1.087886 2.483907 2.483941 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5506,2.1951,-.0979;3.084,1.4003,-.6606;1.1489,1.7027,.1336;.146,1.7708,-.9752;.471,1.1225,-1.8176;.1105,2.7877,-1.3852;.9193,.764,1.1753;.6239,1.092,2.0885;1.4255,-.5062,1.1788;1.7845,-.8509,-.073;1.5003,-1.2148,2.1669;2.5849,-2.0546,-.3583;1.7898,-3.304,-.027;2.3408,-4.1818,-.3846;1.6289,-3.4063,1.0488;.8169,-3.287,-.5332;2.8128,-1.9392,-1.8545;3.3405,-1.0087,-2.0953;3.4163,-2.7835,-2.205;1.8592,-1.9515,-2.3976;3.8982,-1.972,.3966;3.7499,-2.0548,1.477;4.5507,-2.7914,.0736;4.4061,-1.0249,.175;2.5926,3.4628,-.9498;3.6284,3.8021,-1.0616;2.1907,3.3091,-1.9573;2.0238,4.2724,-.4726;3.3013,2.4132,1.214;2.8002,3.1772,1.8238;3.3736,1.4977,1.8124;4.321,2.7587,1.0105;-1.165,1.4439,-.5709;-1.681,.1764,-.6001;-.9757,-.9392,-.9523;-.0155,-.8338,-1.0268;-3.1935,.0095,-.2312;-3.7906,-1.2592,-.1982;-3.9939,1.1197,.0753;-5.1352,-1.4168,.1278;-3.1881,-2.1357,-.4318;-5.3389,.9718,.4034;-3.5513,2.1143,.055;-5.9119,-.2991,.4297;-5.579,-2.4098,.1478;-5.9424,1.846,.6382;-6.9627,-.4182,.6852; 0.4165623 0.1671481 0.1366515 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 NBasis= 954 RedAO= T EigKep= 1.26D-06 NBF= 954 NBsUse= 953 1.00D-06 EigRej= 4.43D-07 NBFU= 953 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= 994 994 994 994 994 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1005.24215425744 -1005.26697932012 -0.024825062680 -1005.26718708528 -0.000207765159 -1005.26821045915 -0.001023373879 -1005.26822480133 -0.000014342175 -1005.26822792287 -0.000003121540 -1005.26822829411 -0.000000371241 -1005.26822838200 -0.000000087892 -1005.26822839823 -0.000000016225 -1005.26822840048 -0.000000002250 -1005.26822840096 -0.000000000485 -1005.26822840103 -0.000000000065 -1005.26822840105 -0.000000000024 -1005.26822840103 0.000000000019 -1005.26822840103 -0.000000000002 -1005.26822840 15 0.7551 1.001023157477e+03 -6.124438154880e+03 2.228115995648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570760856 LenY= 1569719436 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. 0.7551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O B O H C C C C H C H C H H H 13 1 13 13 1 1 14 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 11 17 1 13 13 13 13 1 13 1 13 1 1 1 -0.02720 0.02206 0.20988 -0.03152 0.02411 0.01134 -0.03721 0.01436 0.05015 0.00298 0.00020 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00128 0.00007 0.00008 0.00002 0.00036 -0.00001 -0.00000 -0.00000 0.01113 -0.00054 -0.00018 -0.00035 0.01638 -0.00038 -0.00025 -0.00024 0.00368 -0.00075 0.00084 -0.00001 0.00028 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -30.58200 98.60201 235.94469 -35.42998 107.75783 50.66747 -12.02143 64.17961 56.37687 -1.80856 -0.12189 -0.01294 0.06996 0.03985 -0.02923 0.00717 1.44082 0.32112 0.34760 0.09886 0.40686 -0.05206 -0.02216 -0.00133 12.51133 -2.41353 -0.81579 -1.56344 18.41793 -1.70499 -1.12992 -1.08330 -2.23369 -1.07031 -0.50813 -0.02297 0.31970 -0.01927 -0.00273 0.02125 0.00948 0.01533 0.01429 -0.01324 0.00168 -0.00001 0.00945 -10.91242 35.18365 84.19093 -12.64230 38.45067 18.07941 -4.28955 22.90088 20.11667 -0.64534 -0.04349 -0.00462 0.02496 0.01422 -0.01043 0.00256 0.51412 0.11458 0.12403 0.03527 0.14518 -0.01858 -0.00791 -0.00047 4.46435 -0.86121 -0.29109 -0.55787 6.57198 -0.60838 -0.40318 -0.38655 -0.79704 -0.38191 -0.18131 -0.00819 0.11408 -0.00688 -0.00097 0.00758 0.00338 0.00547 0.00510 -0.00473 0.00060 -0.00000 0.00337 -10.20106 32.89009 78.70268 -11.81817 35.94414 16.90085 -4.00992 21.40802 18.80530 -0.60327 -0.04066 -0.00432 0.02334 0.01329 -0.00975 0.00239 0.48061 0.10711 0.11595 0.03298 0.13572 -0.01737 -0.00739 -0.00044 4.17333 -0.80507 -0.27212 -0.52151 6.14356 -0.56872 -0.37690 -0.36135 -0.74508 -0.35702 -0.16949 -0.00766 0.10664 -0.00643 -0.00091 0.00709 0.00316 0.00511 0.00477 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON01 GRUFOR 2022-04-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1005.2682284 S2=0.755148 S2-1=0. S2A=0.750022 RMSD=2.977e-09 Dipole=1.7756583,-0.8028876,1.2182334 Quadrupole=5.4528652,3.7355252,-9.1883903,0.0064532,8.0550064,4.4008057 PG=C01 [X(C16H25B1N1O4)] 0 2.5324452943 -2.1965828805 0.2120292522 0 3.0627428235 -1.3920780686 0.7638466411 0 1.1393038891 -1.6987766637 -0.0566181926 0 0.1165988118 -1.7306179779 1.0355762191 0 0.4322947647 -1.0637406014 1.8669189063 0 0.065163399 -2.7364442277 1.470353213 0 0.9360699482 -0.7850251468 -1.1255898686 0 0.6539550079 -1.1337358952 -2.0353606523 0 1.4531020598 0.4805288244 -1.1521733235 0 1.7930850572 0.8539628935 0.0966353748 0 1.5513790239 1.1632160248 -2.1563902317 0 2.5985974804 2.0579993457 0.365616888 0 1.8201922828 3.3050283761 -0.0111634291 0 2.3723330015 4.1871151472 0.3338995825 0 1.6790378555 3.3812409519 -1.0919152959 0 0.8384192873 3.3087516386 0.4780183146 0 2.7991998935 1.9787734482 1.8681508971 0 3.3146617164 1.0504041735 2.1416714178 0 3.40366753 2.8267445855 2.2078438137 0 1.8364348788 2.0126197625 2.3937452414 0 3.9242454334 1.9456245483 -0.3634775478 0 3.7956322831 2.0020976783 -1.4480445482 0 4.5778845625 2.7675503906 -0.0496838886 0 4.4200002398 1.000274314 -0.109096878 0 2.5486935475 -3.4424902642 1.0963137618 0 3.579395293 -3.7872245362 1.23503135 0 2.1304763604 -3.2600013289 2.0923043443 0 1.9814563149 -4.2592870794 0.6297000641 0 3.3041954018 -2.4539606915 -1.080369865 0 2.8072880753 -3.2291348598 -1.679480239 0 3.3948578653 -1.5545369518 -1.7003624854 0 4.3171847806 -2.8024810074 -0.8501522397 0 -1.1842429558 -1.4033730245 0.5998749713 0 -1.6898358199 -0.1313917269 0.5879725684 0 -0.9812524059 0.9870250122 0.9242883704 0 -0.0234454272 0.8756797701 1.0185175731 0 -3.1941708781 0.0383253907 0.1881059633 0 -3.7796356111 1.310623898 0.1125472651 0 -3.9985296949 -1.0727570847 -0.1043769947 0 -5.1169512749 1.4707399435 -0.2411423024 0 -3.1738848687 2.1877552418 0.3345372443 0 -5.3362547739 -0.9223744103 -0.4599414158 0 -3.564872805 -2.0700550378 -0.051190475 0 -5.8978166161 0.3520925561 -0.5284739255 0 -5.5517806591 2.4665347103 -0.2940703719 0 -5.9429899608 -1.7972869895 -0.6833103272 0 -6.9428324116 0.473250829 -0.8055287397 Gaussian 16 25-Apr-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5324,-2.1966,.212;3.0627,-1.3921,.7638;1.1393,-1.6988,-.0566;.1166,-1.7306,1.0356;.4323,-1.0637,1.8669;.0652,-2.7364,1.4704;.9361,-.785,-1.1256;.654,-1.1337,-2.0354;1.4531,.4805,-1.1522;1.7931,.854,.0966;1.5514,1.1632,-2.1564;2.5986,2.058,.3656;1.8202,3.305,-.0112;2.3723,4.1871,.3339;1.679,3.3812,-1.0919;.8384,3.3088,.478;2.7992,1.9788,1.8682;3.3147,1.0504,2.1417;3.4037,2.8267,2.2078;1.8364,2.0126,2.3937;3.9242,1.9456,-.3635;3.7956,2.0021,-1.448;4.5779,2.7675,-.0497;4.42,1.0003,-.1091;2.5487,-3.4425,1.0963;3.5794,-3.7872,1.235;2.1305,-3.26,2.0923;1.9815,-4.2593,.6297;3.3042,-2.454,-1.0804;2.8073,-3.2291,-1.6795;3.3949,-1.5545,-1.7004;4.3172,-2.8025,-.8502;-1.1842,-1.4034,.5999;-1.6898,-.1314,.588;-.9813,.987,.9243;-.0234,.8757,1.0185;-3.1942,.0383,.1881;-3.7796,1.3106,.1125;-3.9985,-1.0728,-.1044;-5.117,1.4707,-.2411;-3.1739,2.1878,.3345;-5.3363,-.9224,-.4599;-3.5649,-2.0701,-.0512;-5.8978,.3521,-.5285;-5.5518,2.4665,-.2941;-5.943,-1.7973,-.6833;-6.9428,.4733,-.8055; chk=S-N-Boc-valinol_radical Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 11 16 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 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 15.9949146 11.0093053 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 3 0 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 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 5.6000000 2.7500000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 954 A 954 1356 1020 83 82 1890.0307733531 47 47 47 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.110381 0.000000 1.503604 2.113491 0.000000 2.594546 2.977954 1.496606 0.000000 2.903898 2.871207 2.145490 1.111539 0.000000 2.821756 3.360350 2.135924 1.096979 1.757836 0.000000 2.515976 2.908818 1.420896 2.497262 3.047389 3.362356 0.000000 3.115948 3.701967 2.114298 3.174220 3.909197 3.899408 1.014333 0.000000 3.192641 3.125497 2.459285 3.385507 3.541431 4.376407 1.367354 2.006117 0.000000 3.140987 2.664939 2.639582 3.220602 2.943338 4.214717 2.216888 3.129532 1.347058 0.000000 4.226127 4.164316 3.573493 4.541092 4.732727 5.528965 2.288405 2.469009 1.218266 2.286959 0.000000 4.257867 3.503862 4.052306 4.578513 4.085589 5.534024 3.615312 4.442241 2.470680 1.473399 2.873643 0.000000 5.552013 4.920100 5.050123 5.418083 4.953746 6.463313 4.330376 5.015986 3.068299 2.453585 3.043291 1.517550 0.000000 6.386868 5.638166 6.026325 6.371833 5.803911 7.385813 5.377280 6.072699 4.097826 3.391420 4.002434 2.141340 1.096360 0.000000 5.791433 5.305004 5.212459 5.753133 5.483332 6.826118 4.232128 4.725029 2.910122 2.795138 2.463542 2.172777 1.092592 1.778494 0.000000 5.766210 5.208370 5.044969 5.121244 4.605721 6.174710 4.397738 5.107524 3.321777 2.661358 3.471562 2.162231 1.096901 1.773467 1.782298 0.000000 4.499722 3.556906 4.470388 4.652861 3.854755 5.465023 4.480214 5.433893 3.630300 2.327173 4.291750 1.517935 2.499846 2.722667 3.461744 2.746993 0.000000 3.857241 2.815597 4.137953 4.380084 3.585127 5.034891 4.438637 5.412710 3.826170 2.556552 4.647066 2.163877 3.457089 3.740986 4.308613 3.741611 1.096533 0.000000 5.475045 4.472116 5.543958 5.740086 4.907256 6.529822 5.499609 6.422703 4.538629 3.308027 5.024424 2.152419 2.767696 2.534941 3.764336 3.131314 1.095366 1.779799 0.000000 4.791837 3.968925 4.501637 4.337544 3.422448 5.152054 4.585106 5.560107 3.881725 2.573146 4.637508 2.167085 2.730233 3.042792 3.748030 2.519127 1.097411 1.781728 1.775831 0.000000 4.407516 3.626749 4.596925 5.474512 5.121002 6.338550 4.119036 4.792959 2.979110 2.438293 3.075255 1.517086 2.529653 2.814080 2.762711 3.476860 2.499398 2.729246 2.767502 3.459150 0.000000 4.688326 4.117040 4.763257 5.799726 5.630310 6.699793 4.006136 4.477558 2.808943 2.777489 2.498429 2.173795 2.768505 3.158387 2.551242 3.763266 3.462741 3.744745 3.768182 4.312530 1.093625 0.000000 5.375401 4.501110 5.636662 6.427626 5.961382 7.277989 5.200113 5.878790 4.026191 3.382061 4.021422 2.143249 2.809846 2.650803 3.141047 3.815098 2.732028 3.057182 2.545333 3.749108 1.096026 1.775739 0.000000 3.726376 2.885746 4.248600 5.223726 4.905771 5.951666 4.044542 4.737889 3.187574 2.639018 3.528023 2.159084 3.475699 3.813809 3.761357 4.301336 2.737510 2.508036 3.120439 3.736826 1.097347 1.785012 1.775309 0.000000 1.527910 2.139853 2.521144 2.974774 3.275886 2.608894 3.820933 4.327559 4.652536 4.475468 5.726015 5.549035 6.876498 7.669632 7.218584 6.991895 5.481659 4.676065 6.424156 5.652333 5.749340 6.137765 6.632913 4.969201 0.000000 2.161661 2.495130 3.461794 4.032415 4.209619 3.675506 4.644664 5.127833 5.332315 5.101712 6.334150 5.990366 7.412682 8.115364 7.772576 7.644534 5.852886 4.928969 6.687438 6.165932 5.961519 6.384505 6.753706 5.043158 1.095642 0.000000 2.197242 2.474481 2.835086 2.740692 2.785351 2.219561 4.231661 4.872242 4.997703 4.584891 6.160488 5.610857 6.900759 7.655718 7.378967 6.886497 5.286038 4.470383 6.219553 5.289410 6.028848 6.557172 6.849036 5.313947 1.095539 1.764156 0.000000 2.175497 3.067257 2.781451 3.168059 3.760602 2.588035 4.030431 4.316698 5.091177 5.144411 6.111531 6.352851 7.593127 8.460614 7.837926 7.655374 6.412165 5.679464 7.397639 6.516878 6.577367 6.842017 7.521931 5.844254 1.098473 1.772760 1.777636 0.000000 1.527134 2.141735 2.511001 3.893742 4.343620 4.132471 2.897483 3.111073 3.470293 3.822454 4.161028 4.790254 6.042468 6.853642 6.057297 6.458907 5.347703 4.760487 6.221583 5.845865 4.500527 4.498128 5.472547 3.757676 2.507175 2.685965 3.477525 2.816590 0.000000 2.172443 3.067553 2.785291 4.105715 4.786071 4.205169 3.127607 3.025589 3.984153 4.566715 4.593201 5.672721 6.815639 7.696990 6.731660 7.160671 6.301433 5.759608 7.220847 6.708928 5.455052 5.328807 6.461539 4.791122 2.795966 3.066267 3.832152 2.659986 1.098520 0.000000 2.193905 2.491791 2.794678 4.273564 4.662956 4.747337 2.639725 2.793178 2.865732 3.405253 3.315502 4.237065 5.380366 6.176597 5.260813 5.910355 5.057013 4.642561 5.871097 5.649337 3.783998 3.588027 4.775430 3.179639 3.478758 3.692626 4.346446 3.839605 1.096163 1.774811 0.000000 2.163478 2.483516 3.456412 4.727556 5.049561 4.844460 3.946889 4.196270 4.367189 4.542804 5.008262 5.296783 6.651357 7.351114 6.727309 7.156327 5.705598 4.980039 6.471015 6.313651 4.789129 4.869648 5.633291 3.875652 2.706641 2.421166 3.694465 3.125360 1.095725 1.774713 1.769437 0.000000 3.820128 4.250165 2.432512 1.410360 2.081813 2.023815 2.802733 3.224305 3.684338 3.770053 4.654890 5.132822 5.618634 6.631254 5.826926 5.129340 5.377291 5.351477 6.444252 4.900150 6.183889 6.371057 7.142874 6.139031 4.282437 5.364552 4.081884 4.263659 4.906428 4.945825 5.126608 5.858821 0.000000 4.715295 4.920088 3.297912 2.453789 2.647341 3.262655 3.202954 3.657858 3.644258 3.652817 4.439934 4.820118 4.948560 5.934246 5.148779 4.270685 5.122802 5.371742 6.108873 4.504685 6.061119 6.227961 6.935041 6.252733 5.402492 6.445820 5.161976 5.524459 5.754828 5.912823 5.754644 6.729578 1.368832 0.000000 4.794658 4.694653 3.559841 2.933129 2.663139 3.906072 3.319381 3.991372 3.239493 2.898217 3.991973 3.778151 3.754504 4.672865 4.107857 2.983417 4.020729 4.465525 4.925404 3.339238 5.161508 5.429269 5.918015 5.499235 5.666632 6.609805 5.392991 6.032265 5.850137 6.237680 5.700761 6.751476 2.420837 1.366036 0.000000 4.076984 3.838247 3.022537 2.610113 2.165372 3.641352 2.876770 3.717902 2.654851 2.037185 3.555670 2.949452 3.218847 4.144160 3.691912 2.637193 3.147383 3.526324 4.119011 2.577409 4.317286 4.683813 5.088464 4.585984 5.026783 5.896611 4.785003 5.526183 5.154127 5.669369 4.998306 5.988478 2.591678 1.994096 0.968850 0.000000 6.147318 6.444106 4.675085 3.848189 4.145385 4.468419 4.411643 4.596260 4.856855 5.054340 5.411311 6.137325 5.987896 6.944039 6.046627 5.200146 6.519845 6.870635 7.442183 5.836924 7.390121 7.442495 8.240756 7.680448 6.776534 7.849337 6.546510 6.741780 7.074552 7.083903 7.036961 8.097446 2.507560 1.565797 2.517738 3.382934 0.000000 7.221687 7.385589 5.768975 5.028099 5.143519 5.744987 5.306845 5.499557 5.447029 5.591423 5.795647 6.426856 5.945673 6.794845 5.961149 5.045049 6.841757 7.383367 7.634706 6.102205 7.744650 7.765196 8.485110 8.208500 7.975440 9.022381 7.729132 8.030040 8.110229 8.198069 7.935310 9.132520 3.786731 2.583157 2.931653 3.888306 1.402577 0.000000 6.634511 7.121611 5.176052 4.320481 4.849566 4.664894 5.047370 5.037661 5.764622 6.107001 6.325490 7.317419 7.282254 8.273224 7.283413 6.552319 7.707907 7.939478 8.680150 7.057406 8.482224 8.485820 9.397118 8.670013 7.065651 8.160104 6.868345 6.815649 7.496004 7.310956 7.579015 8.526385 2.919844 2.587583 3.795368 4.567121 1.402513 2.403222 0.000000 8.495169 8.724284 7.015740 6.266478 6.454583 6.890858 6.519953 6.580720 6.706422 6.945726 6.944737 7.761619 7.179238 7.987412 7.110506 6.273908 8.208085 8.771920 8.968680 7.455592 9.054486 9.009612 9.783058 9.549462 9.202757 10.268969 8.963821 9.164004 9.328627 9.324763 9.150547 10.374692 4.943079 3.872903 4.323912 5.280591 2.435806 1.392532 2.781897 0.000000 7.197196 7.203821 5.819083 5.164532 5.091655 6.002437 5.278364 5.594737 5.151110 5.148436 5.438981 5.774024 5.129192 5.895589 5.197118 4.168429 6.170364 6.830852 6.868900 5.419808 7.136477 7.196265 7.782912 7.698962 8.063986 9.061902 7.804104 8.260086 8.094011 8.317054 7.829045 9.078660 4.114035 2.764973 2.568501 3.480609 2.154507 1.088840 3.391699 2.149657 0.000000 7.999475 8.500673 6.534396 5.711694 6.221770 6.015996 6.309042 6.197518 6.967258 7.368354 7.393722 8.516223 8.323886 9.282208 8.254382 7.543792 8.945518 9.246545 9.877207 8.258644 9.694926 9.639515 10.586502 9.950085 8.422905 9.516781 8.229856 8.116107 8.797049 8.551357 8.841414 9.842559 4.312050 3.875584 4.952569 5.800412 2.435453 2.781562 1.392318 2.413082 3.870394 0.000000 6.104308 6.711872 4.718809 3.853507 4.546335 3.992034 4.802512 4.755222 5.735653 6.105690 6.407959 7.429867 7.608683 8.634285 7.635335 6.971413 7.783207 7.865997 8.811495 7.198616 8.503534 8.527055 9.471374 8.555026 6.369932 7.459464 6.200608 6.001509 6.956342 6.678265 7.171010 7.956231 2.556511 2.771770 4.119756 4.728989 2.154054 3.391449 1.088802 3.870692 4.293088 2.149894 0.000000 8.838179 9.219753 7.345051 6.554169 6.914680 7.006533 6.953531 6.885064 7.378448 7.732568 7.668021 8.711978 8.279801 9.156771 8.179360 7.425075 9.166679 9.617020 10.006445 8.432992 9.951858 9.875782 10.761226 10.346659 9.401188 10.491017 9.185270 9.202670 9.636158 9.483082 9.558366 10.695843 5.154862 4.380332 5.165875 6.097177 2.814540 2.411717 2.411917 1.394160 3.396211 1.394387 3.396649 0.000000 9.346417 9.498321 7.885228 7.177366 7.276117 7.857114 7.304538 7.382763 7.331367 7.529946 7.457999 8.187231 7.424897 8.133039 7.331983 6.491541 8.640138 9.303336 9.305341 7.875031 9.490587 9.429819 10.137083 10.080702 10.122620 11.172557 9.874466 10.140991 10.161587 10.209507 9.909037 11.201260 5.903449 4.737282 4.956115 5.900525 3.418628 2.154522 3.869775 1.087881 2.475329 3.399804 4.958572 2.155354 0.000000 8.531944 9.130262 7.110649 6.299018 6.905506 6.451216 6.967191 6.766685 7.753093 8.214883 8.191466 9.429857 9.314097 10.295260 9.223850 8.567837 9.858726 10.089300 10.821296 9.192557 10.558126 10.481455 11.485992 10.749309 8.830767 9.915428 8.661664 8.401327 9.278972 8.922438 9.396208 10.310647 4.944432 4.741380 5.912327 6.714311 3.418310 3.869445 2.154306 3.399684 4.958278 1.087885 2.475766 2.155423 4.299387 0.000000 9.896682 10.298249 8.402351 7.621173 7.993549 8.037026 7.985161 7.861684 8.403091 8.790625 8.628587 9.742787 9.243407 10.092740 9.103575 8.380658 10.213832 10.688091 11.030386 9.469981 10.975276 10.865764 11.771237 11.396348 10.442179 11.533985 10.230325 10.202927 10.660473 10.465959 10.572629 11.726909 6.217574 5.468218 6.228697 7.167078 3.902427 3.398510 3.398628 2.155773 4.294676 2.155990 4.295118 1.087886 2.483907 2.483941 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9864999999999 AuxInfo=1/0/N:25,29,13,17,21,44,40,42,38,39,4,1,37,3,9,12,34,7,11,35,33,10/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:47nCHC3CHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOBOHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s4;s4;s3;s7;s7;s9;s9;s10;s12;s13;s13;s13;s12;s17;s17;s17;s12;s21;s21;s21;s1;s25;s25;s25;s1;s29;s29;s29;s4;s33;s34;s35;s34;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.5506,2.1951,-.0979;3.084,1.4003,-.6606;1.1489,1.7027,.1336;.146,1.7708,-.9752;.471,1.1225,-1.8176;.1105,2.7877,-1.3852;.9193,.764,1.1753;.6239,1.092,2.0885;1.4255,-.5062,1.1788;1.7845,-.8509,-.073;1.5003,-1.2148,2.1669;2.5849,-2.0546,-.3583;1.7898,-3.304,-.027;2.3408,-4.1818,-.3846;1.6289,-3.4063,1.0488;.8169,-3.287,-.5332;2.8128,-1.9392,-1.8545;3.3405,-1.0087,-2.0953;3.4163,-2.7835,-2.205;1.8592,-1.9515,-2.3976;3.8982,-1.972,.3966;3.7499,-2.0548,1.477;4.5507,-2.7914,.0736;4.4061,-1.0249,.175;2.5926,3.4628,-.9498;3.6284,3.8021,-1.0616;2.1907,3.3091,-1.9573;2.0238,4.2724,-.4726;3.3013,2.4132,1.214;2.8002,3.1772,1.8238;3.3736,1.4977,1.8124;4.321,2.7587,1.0105;-1.165,1.4439,-.5709;-1.681,.1764,-.6001;-.9757,-.9392,-.9523;-.0155,-.8338,-1.0268;-3.1935,.0095,-.2312;-3.7906,-1.2592,-.1982;-3.9939,1.1197,.0753;-5.1352,-1.4168,.1278;-3.1881,-2.1357,-.4318;-5.3389,.9718,.4034;-3.5513,2.1143,.055;-5.9119,-.2991,.4297;-5.579,-2.4098,.1478;-5.9424,1.846,.6382;-6.9627,-.4182,.6852; 0.4165623 0.1671481 0.1366515 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 NBasis= 954 RedAO= T EigKep= 1.26D-06 NBF= 954 NBsUse= 953 1.00D-06 EigRej= 4.43D-07 NBFU= 953 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= 994 994 994 994 994 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1004.49442014793 -1004.50487207896 -0.010451931028 -1004.50494676010 -0.000074681142 -1004.50554420238 -0.000597442287 -1004.50555379388 -0.000009591497 -1004.50555706339 -0.000003269511 -1004.50555739493 -0.000000331535 -1004.50555745093 -0.000000056003 -1004.50555746195 -0.000000011022 -1004.50555746396 -0.000000002012 -1004.50555746427 -0.000000000302 -1004.50555746426 0.000000000010 -1004.50555746430 -0.000000000047 -1004.50555746430 0.000000000006 -1004.50555746 14 0.7551 1.000182189258e+03 -6.124296662970e+03 2.229578142894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570760856 LenY= 1569719436 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. 0.7551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O B O H C C C C H C H C H H H 13 1 13 13 1 1 14 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 11 17 1 13 13 13 13 1 13 1 13 1 1 1 -0.02443 0.02333 0.11483 -0.02943 0.02523 0.01196 -0.02780 0.01446 0.04635 -0.00050 0.00012 -0.00016 -0.00001 -0.00001 -0.00001 -0.00000 0.00115 0.00001 0.00007 -0.00000 0.00021 -0.00001 -0.00001 -0.00001 0.01050 -0.00055 -0.00034 -0.00031 0.01555 -0.00047 -0.00036 -0.00018 0.00195 -0.00059 0.00033 -0.00002 0.00031 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -27.46078 104.28775 129.08883 -33.08160 112.78281 53.47083 -8.98366 64.62471 52.10198 0.30262 -0.06988 -0.18443 -0.01365 -0.02515 -0.04799 -0.00076 1.28928 0.06307 0.30662 -0.02184 0.24004 -0.04981 -0.02514 -0.02293 11.80242 -2.45071 -1.52327 -1.39643 17.47716 -2.09022 -1.61166 -0.78440 -1.18160 -0.84376 -0.19861 -0.09337 0.35295 -0.01681 -0.01436 0.02587 0.01412 0.01340 0.00562 -0.01010 0.00083 -0.00271 0.01427 -9.79869 37.21246 46.06210 -11.80434 40.24371 19.07972 -3.20559 23.05970 18.59128 0.10798 -0.02494 -0.06581 -0.00487 -0.00897 -0.01713 -0.00027 0.46005 0.02250 0.10941 -0.00779 0.08565 -0.01777 -0.00897 -0.00818 4.21140 -0.87447 -0.54354 -0.49828 6.23629 -0.74584 -0.57508 -0.27989 -0.42162 -0.30108 -0.07087 -0.03332 0.12594 -0.00600 -0.00512 0.00923 0.00504 0.00478 0.00201 -0.00360 0.00030 -0.00097 0.00509 -9.15993 34.78665 43.05940 -11.03484 37.62030 17.83595 -2.99663 21.55648 17.37935 0.10094 -0.02331 -0.06152 -0.00455 -0.00839 -0.01601 -0.00025 0.43006 0.02104 0.10228 -0.00728 0.08007 -0.01661 -0.00839 -0.00765 3.93686 -0.81747 -0.50811 -0.46580 5.82975 -0.69722 -0.53759 -0.26165 -0.39414 -0.28145 -0.06625 -0.03114 0.11773 -0.00561 -0.00479 0.00863 0.00471 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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) GINC-BERON01 GRUFOR 2022-04-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1004.5055575 S2=0.755072 S2-1=0. 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