Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 109 110 449 (5D, 7F) def2SVP 114 114 C1[X(C17H15BCl3IN3)] C1[X(C17H15BCl3IN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 490.2764699999999 0 2 AuxInfo=1/0/N:4,3,5,19,18,20,17,16,2,15,1,23,40,39,38,37,11,10,12;31,26,30,27,29,28/E:;(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,15.2,16.2,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHI2Cl2ClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16s37;s17;s20;/rC:-.2348,-.239,1.3067;-.1146,1.9633,1.3968;-.8659,3.2301,1.6277;-2.332,2.7501,1.47;-2.3317,1.2276,1.7493;-.6567,3.6079,2.6411;-.5888,4.01,.9081;-2.6542,2.9268,.4335;-2.9849,.6528,1.0793;-.9417,.8882,1.4967;1.1002,1.5925,1.147;1.0106,.2298,1.0769;-3.0231,3.2859,2.1322;-2.589,.9737,2.7883;2.1788,-.5104,.7266;2.0826,-1.6224,-.1085;3.4139,-.0694,1.2007;3.2438,-2.3108,-.4522;4.5666,-.7614,.8413;4.4846,-1.885,.0188;3.1719,-3.1847,-1.1022;5.5358,-.4204,1.2106;-.827,-1.7178,1.4623;.0344,-2.5568,1.598;-1.6644,-1.6917,2.3453;.1869,.8129,-2.0551;-1.0175,1.5126,-1.8914;-.9254,2.8852,-1.8238;.239,3.6195,-1.8981;1.4294,2.8944,-2.0477;1.3982,1.5013,-2.1285;.1584,-.2782,-2.111;-1.9629,.9671,-1.8226;.2487,4.7114,-1.8459;2.383,3.4253,-2.0996;2.3298,.9422,-2.2375;-1.9653,-2.1545,-.4897;.5195,-2.144,-.7267;3.4881,1.3593,2.2257;5.9451,-2.7594,-.4281; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_PhI_add2.log chk=4tay_PhI_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 27 28 29 29 30 30 31 32 37 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 38 19 39 20 21 20 22 40 24 25 37 27 31 32 28 33 29 30 34 31 35 36 38 38 1.3441 1.3504 1.6005 1.4907 1.3601 1.2945 1.5507 1.1016 1.0967 1.5478 1.0997 1.097 1.0982 1.4529 1.1001 1.3675 1.4266 1.394 1.3945 1.393 1.76 1.3916 1.76 1.3938 1.0915 1.3949 1.0917 1.76 1.2101 1.2172 2.3015 1.4025 1.3951 1.0929 1.3774 1.0936 1.3785 1.4019 1.0932 1.3958 1.0926 1.092 2.3512 2.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 27 27 31 26 26 28 27 28 28 30 29 29 31 26 26 30 26 23 16 16 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 32 37 38 38 38 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 38 38 19 39 39 20 21 21 20 22 22 19 40 40 24 25 37 25 37 37 31 32 32 28 33 33 29 30 34 34 31 35 35 30 36 36 38 38 32 37 37 102.5898 124.5114 132.7259 110.7227 138.2641 111.0045 101.4019 109.7702 112.0479 112.2835 113.0962 108.1595 106.6116 108.8476 112.5242 109.161 111.8194 107.813 113.8693 101.4556 113.4193 109.9148 108.4357 109.5147 109.4343 136.357 114.1966 103.5244 113.43 128.0876 118.423 120.2958 118.5356 121.1337 118.9783 120.5402 120.4806 119.2496 119.4751 121.2717 120.514 119.1872 120.297 120.2678 119.5174 120.2145 119.8488 120.0754 120.0755 112.8387 107.7702 106.0168 115.0385 108.3987 106.2046 120.3698 118.7864 120.8393 116.45 120.0593 123.4906 125.7804 116.5801 122.4767 120.9432 120.2271 119.6591 120.1138 120.5877 119.5572 119.8506 139.3034 65.6298 96.2002 148.4304 84.6265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 38 38 15 15 18 18 15 15 39 39 16 16 21 21 17 17 22 22 1 24 25 31 31 32 32 27 27 32 32 27 31 26 33 27 27 28 28 34 34 29 29 35 35 26 26 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 26 26 26 26 26 26 26 26 26 26 27 27 28 28 29 29 29 29 30 30 30 30 32 32 37 37 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 38 38 38 38 19 19 19 19 20 20 20 20 20 20 20 20 37 37 37 27 27 27 27 31 31 31 31 32 32 28 28 29 29 30 30 30 30 31 31 31 31 38 38 38 38 2 5 2 5 11 15 11 15 24 25 37 24 25 37 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 38 18 38 19 39 19 39 20 21 20 21 32 37 32 37 20 22 20 22 19 40 19 40 18 40 18 40 38 38 38 28 33 28 33 30 36 30 36 38 38 29 29 30 34 31 35 31 35 26 36 26 36 16 37 16 32 -0.881 177.7193 174.8661 -6.5336 1.3387 -175.7821 -173.8897 8.9896 -161.4909 -33.3778 80.006 12.855 140.9681 -105.6482 -15.8305 103.0864 -136.7226 165.3924 -75.6907 44.5003 -178.9708 2.0883 0.1573 -178.7837 179.4135 0.6386 23.0332 -94.5969 145.9638 -94.0672 148.3027 28.8634 143.1862 25.556 -93.8833 -139.9393 -21.923 95.4132 -22.5162 95.5001 -147.1637 96.6904 -145.2933 -27.9571 -165.8225 12.7304 -44.9884 133.5645 74.0405 -107.4067 -1.2647 176.1587 36.006 -146.1182 -140.9899 36.8859 178.8636 -0.8126 1.0439 -178.6323 -178.4477 0.8815 -0.5905 178.7387 -0.7597 179.7236 178.9167 -0.6 67.7233 -22.0973 -111.948 158.2313 -0.1549 -179.9525 -179.4716 0.7307 0.0341 -179.7403 179.5454 -0.229 0.4297 -179.7959 -179.774 0.0003 72.2048 -49.1982 -173.3333 0.6216 -179.2746 179.8509 -0.0453 -0.3596 178.8749 -179.5729 -0.3384 -99.4627 79.7629 -0.2426 179.6496 -0.4003 179.5096 0.6711 -179.2558 -179.2404 0.8328 -0.3146 -179.5469 179.6119 0.3796 -49.7366 98.5384 -22.0927 -115.1956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 475 A 449 A 808 475 3093.8047846350 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 91 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00150 0.00154 0.00332 0.00691 0.00705 0.01251 0.01406 0.01629 0.01840 0.01976 0.02016 0.02093 0.02125 0.02159 0.02168 0.02169 0.02185 0.02188 0.02208 0.02266 0.02301 0.02356 0.02474 0.02548 0.02813 0.02971 0.03330 0.03637 0.03798 0.04068 0.04862 0.05058 0.05292 0.05637 0.05796 0.05894 0.06802 0.07391 0.07496 0.07743 0.08276 0.08506 0.09073 0.09291 0.09857 0.09927 0.10802 0.11208 0.12869 0.14525 0.15715 0.15834 0.16002 0.16010 0.16045 0.16284 0.18549 0.21748 0.22016 0.22285 0.22383 0.23113 0.23231 0.23441 0.23522 0.23897 0.23997 0.24304 0.24922 0.25003 0.26293 0.26844 0.27009 0.27559 0.28424 0.29166 0.29526 0.30046 0.31494 0.32476 0.33560 0.33778 0.33976 0.34097 0.34349 0.34398 0.34477 0.34552 0.34626 0.34655 0.34875 0.35286 0.36115 0.37854 0.41560 0.41861 0.42068 0.42579 0.43500 0.43815 0.45602 0.46127 0.46684 0.47232 0.47999 0.48701 0.49728 0.49995 0.52433 0.55745 0.58824 0.68883 1.26986 -3.26122054e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.53563 2.54790 3.01514 2.81598 2.57709 2.44816 2.93149 2.08122 2.07274 2.92641 2.07487 2.07288 2.07597 2.74800 2.07822 2.58739 2.67697 2.64163 2.64424 2.62943 3.26545 2.62738 3.26748 2.63104 2.05813 2.63237 2.05808 3.27508 2.29191 2.29953 4.32534 2.65029 2.63882 2.06616 2.60316 2.06609 2.60598 2.65079 2.06526 2.64032 2.06612 2.06406 5.44148 8.44946 1.78735 2.25113 2.24315 1.93506 2.40466 1.94294 1.77890 1.90945 1.95715 1.96466 1.96720 1.88569 1.86962 1.90640 1.95660 1.90659 1.94591 1.87829 1.98204 1.77885 1.98367 1.91266 1.89546 1.90687 1.90849 2.38034 1.99432 1.79486 1.99107 2.19729 2.09311 2.11032 2.09686 2.07600 2.11046 2.09334 2.07938 2.11236 2.08616 2.08465 2.07364 2.09911 2.11042 2.07179 2.10079 2.11060 2.12212 2.08083 2.08023 1.93493 1.89520 1.85821 2.00733 1.88882 1.87262 2.10069 2.07441 2.10808 2.03382 2.09765 2.15171 2.19430 2.03583 2.13525 2.11208 2.09755 2.08888 2.09674 2.10417 2.08329 2.09570 2.27750 1.23057 2.14547 1.61769 0.77315 -0.00995 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0.00006 -0.00010 -0.00015 -0.00019 -0.00016 -0.00024 -0.00028 -0.00026 -0.00019 -0.00018 -0.00013 -0.00042 -0.00041 -0.00036 -0.00015 -0.00009 0.00001 0.00008 0.00021 -0.00002 0.00038 0.00043 0.00040 0.00035 0.00040 0.00036 0.00030 0.00035 0.00031 -0.00046 -0.00043 -0.00047 -0.00053 -0.00050 -0.00054 -0.00048 -0.00045 -0.00049 0.00041 0.00032 0.00046 0.00037 0.00048 0.00039 0.00002 0.00017 -0.00012 -0.00011 -0.00029 -0.00028 -0.00000 -0.00003 -0.00002 -0.00004 0.00004 0.00006 0.00005 0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00026 0.00014 0.00024 0.00012 -0.00005 -0.00003 -0.00007 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00025 0.00029 0.00029 -0.00005 0.00001 0.00000 0.00006 0.00002 0.00004 -0.00003 -0.00001 -0.00033 -0.00028 0.00003 -0.00003 0.00002 -0.00003 -0.00005 -0.00001 -0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00042 -0.00018 -0.00032 -0.00015 2.53564 2.54790 3.01517 2.81597 2.57709 2.44815 2.93149 2.08122 2.07275 2.92638 2.07488 2.07288 2.07596 2.74803 2.07822 2.58740 2.67697 2.64164 2.64422 2.62943 3.26545 2.62740 3.26748 2.63106 2.05812 2.63236 2.05808 3.27507 2.29192 2.29952 4.32534 2.65028 2.63880 2.06614 2.60315 2.06609 2.60598 2.65078 2.06526 2.64033 2.06612 2.06406 5.44240 8.44968 1.78735 2.25117 2.24310 1.93505 2.40468 1.94294 1.77886 1.90950 1.95711 1.96467 1.96718 1.88573 1.86957 1.90637 1.95664 1.90659 1.94593 1.87832 1.98209 1.77882 1.98363 1.91268 1.89547 1.90687 1.90848 2.38039 1.99428 1.79487 1.99106 2.19732 2.09307 2.11034 2.09684 2.07599 2.11046 2.09337 2.07936 2.11238 2.08615 2.08463 2.07364 2.09912 2.11041 2.07177 2.10077 2.11063 2.12212 2.08082 2.08024 1.93489 1.89523 1.85820 2.00731 1.88885 1.87263 2.10069 2.07442 2.10808 2.03382 2.09769 2.15166 2.19431 2.03583 2.13525 2.11209 2.09755 2.08890 2.09672 2.10417 2.08331 2.09569 2.27739 1.23041 2.14548 1.61782 0.77314 -0.00995 3.12121 3.07491 -0.07712 0.01130 3.08923 -3.07392 0.00401 -3.00349 -0.78229 1.22908 0.06726 2.28846 -1.98335 -0.23909 1.84406 -2.34724 2.94169 -1.25834 0.83354 -3.10746 0.04203 0.00586 -3.12784 3.10342 0.00114 0.33863 -1.72438 2.47857 -1.70508 2.51509 0.43486 2.43975 0.37674 -1.70350 -2.37174 -0.31630 1.73295 -0.30887 1.74656 -2.48737 1.76486 -2.46289 -0.41363 -2.95434 0.17646 -0.84973 2.28106 1.22510 -1.92729 -0.00801 -3.09011 1.66726 -1.46927 -1.54140 1.60525 -3.13736 0.00154 -0.00076 3.13814 3.13639 0.00146 -0.00025 -3.13518 0.00195 3.13704 -3.13697 -0.00188 -0.36316 -0.96701 2.77578 2.17194 0.00004 -3.13589 3.13497 -0.00096 -0.00219 3.13997 -3.13724 0.00492 0.00120 -3.14095 3.13710 -0.00505 0.87995 -1.20094 2.90654 -0.00185 -3.13858 3.13758 0.00085 0.00321 3.13775 -3.13617 -0.00164 2.93716 -0.20661 -0.00133 3.13524 0.00299 3.13825 -0.00149 3.13338 -3.13684 -0.00197 -0.00147 -3.13595 -3.13631 0.01239 1.97123 2.91902 0.42571 -1.96480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001458 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.566724e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 27 28 29 29 30 30 31 32 37 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 38 19 39 20 21 20 22 40 24 25 37 27 31 32 28 33 29 30 34 31 35 36 38 38 1.3418 1.3483 1.5955 1.4902 1.3637 1.2955 1.5513 1.1013 1.0968 1.5486 1.098 1.0969 1.0986 1.4542 1.0997 1.3692 1.4166 1.3979 1.3993 1.3914 1.728 1.3904 1.7291 1.3923 1.0891 1.393 1.0891 1.7331 1.2128 1.2169 2.2889 1.4025 1.3964 1.0934 1.3775 1.0933 1.379 1.4027 1.0929 1.3972 1.0933 1.0923 2.8795 4.4713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 27 27 31 26 26 28 27 28 28 30 29 29 31 26 26 30 26 23 16 16 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 32 37 38 38 38 12 23 23 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 38 38 15 15 18 18 15 15 39 39 16 16 21 21 17 17 22 22 1 24 25 31 31 32 32 27 27 32 32 27 31 26 33 27 27 28 28 34 34 29 29 35 35 26 26 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 26 26 26 26 26 26 26 26 26 26 27 27 28 28 29 29 29 29 30 30 30 30 32 32 37 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 38 38 38 38 19 19 19 19 20 20 20 20 20 20 20 20 37 37 37 27 27 27 27 31 31 31 31 32 32 28 28 29 29 30 30 30 30 31 31 31 31 38 38 38 2 5 2 5 11 15 11 15 24 25 37 24 25 37 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 38 18 38 19 39 19 39 20 21 20 21 32 37 32 37 20 22 20 22 19 40 19 40 18 40 18 40 38 38 38 28 33 28 33 30 36 30 36 38 38 29 29 30 34 31 35 31 35 26 36 26 36 16 37 16 -0.57 178.8373 176.1836 -4.4091 0.6482 177.0098 -176.1261 0.2355 -172.0787 -44.8112 70.4308 3.8674 131.1349 -113.6231 -13.6879 105.6668 -134.4798 168.571 -72.0743 47.7791 -178.0356 2.4129 0.335 -179.2165 177.8006 0.0664 19.3803 -98.8243 141.9889 -97.7138 144.0816 24.8947 139.7702 21.5656 -97.6213 -135.8644 -18.0983 99.3177 -17.6669 100.0992 -142.4848 101.1467 -141.0872 -23.6711 -169.2948 10.0918 -48.7124 130.6742 70.1656 -110.4479 -0.4602 -177.0596 95.5342 -84.177 -88.299 91.9899 -179.7572 0.0897 -0.0427 179.8042 179.6995 0.0802 -0.0172 -179.6366 0.1128 179.7403 -179.7353 -0.1079 -20.8226 -55.4136 159.027 124.4361 0.0049 -179.6719 179.6246 -0.0522 -0.1264 179.9061 -179.7514 0.2811 0.0682 -179.9643 179.7431 -0.2894 50.4027 -68.8254 166.5157 -0.1029 -179.8281 179.7701 0.045 0.1828 179.7774 -179.6878 -0.0932 168.3058 -11.8217 -0.0778 179.638 0.1702 179.81 -0.0828 179.5299 -179.7277 -0.115 -0.0859 -179.6776 -179.6968 0.7115 112.9672 167.2581 24.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0440004398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.2764699999999 AuxInfo=1/0/N:4,3,5,19,18,20,17,16,2,15,1,23,40,39,38,37,11,10,12;31,26,30,27,29,28/E:;(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,15.2,16.2,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHI2Cl2ClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16s37;s17;s20;/rC:-.2348,-.239,1.3067;-.1146,1.9633,1.3968;-.8659,3.2301,1.6277;-2.332,2.7501,1.47;-2.3317,1.2276,1.7493;-.6567,3.6079,2.6411;-.5888,4.01,.9081;-2.6542,2.9268,.4335;-2.9849,.6528,1.0793;-.9417,.8882,1.4967;1.1002,1.5925,1.147;1.0106,.2298,1.0769;-3.0231,3.2859,2.1322;-2.589,.9737,2.7883;2.1788,-.5104,.7266;2.0826,-1.6224,-.1086;3.4139,-.0694,1.2007;3.2438,-2.3108,-.4522;4.5666,-.7614,.8413;4.4846,-1.885,.0188;3.1719,-3.1847,-1.1022;5.5358,-.4204,1.2106;-.827,-1.7178,1.4623;.0344,-2.5568,1.598;-1.6644,-1.6916,2.3453;.1869,.8129,-2.0552;-1.0175,1.5126,-1.8914;-.9254,2.8852,-1.8238;.239,3.6195,-1.898;1.4294,2.8944,-2.0477;1.3982,1.5013,-2.1285;.1584,-.2782,-2.111;-1.9629,.9671,-1.8226;.2487,4.7114,-1.8459;2.383,3.4253,-2.0996;2.3298,.9422,-2.2375;-1.9653,-2.1545,-.4897;.5195,-2.144,-.7267;3.4881,1.3593,2.2257;5.9451,-2.7594,-.4281; 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5.337751 6.055098 5.302412 3.482044 2.411777 1.416594 6.551998 5.331274 0.000000 3.382461 4.316448 5.740544 6.434710 5.787485 6.292186 5.981191 6.658028 5.988280 4.393922 3.271382 2.448559 7.446016 6.356864 1.397891 0.000000 3.294778 4.283133 5.685792 6.467349 5.693095 5.848109 6.230792 7.057459 6.189457 4.313891 3.290116 2.440357 7.270868 5.871725 1.399271 2.409448 0.000000 4.637585 5.644472 7.066456 7.809413 7.126113 7.547575 7.287723 8.049018 7.315905 5.727021 4.526812 3.724603 8.805959 7.629633 2.426757 1.391437 2.790276 0.000000 4.573019 5.618651 7.021422 7.836043 7.048293 7.178000 7.495667 8.384836 7.482147 5.664825 4.540706 3.719240 8.656435 7.225936 2.428322 2.792709 1.390352 2.431198 0.000000 5.102941 6.172088 7.604691 8.407004 7.654120 7.914746 7.940022 8.801446 7.955893 6.240920 5.025695 4.197344 9.324560 7.988116 2.780785 2.396199 2.394561 1.392287 1.392993 0.000000 5.466039 6.431547 7.812916 8.525748 7.884374 8.372034 7.932802 8.651894 7.978990 6.523352 5.338461 4.602858 9.560374 8.466602 3.412888 2.156397 3.879383 1.089113 3.418944 2.163999 0.000000 5.368529 6.391321 7.740523 8.569125 7.759128 7.773171 8.270030 9.201245 8.248400 6.426175 5.359466 4.595188 9.314641 7.812016 3.414885 3.881789 2.156420 3.418879 1.089089 2.164720 4.320016 0.000000 1.595543 3.768774 4.994704 4.797715 3.407604 5.516271 5.783066 5.226683 3.350764 2.653230 3.827331 2.653935 5.571295 3.540047 3.174201 3.899299 3.724898 4.905367 4.765940 5.255778 5.677866 5.462769 0.000000 2.322728 4.492233 5.855608 5.866085 4.550403 6.326329 6.586865 6.297402 4.541220 3.599967 4.211482 2.869257 6.671849 4.669878 2.801968 3.386453 3.120133 4.119708 3.901177 4.323343 4.898523 4.569512 1.212829 0.000000 2.294386 4.179975 5.198660 4.810820 3.308329 5.564782 6.125990 5.381385 3.309798 2.950568 4.470302 3.466113 5.380327 3.063507 4.102413 5.006832 4.391206 5.972761 5.461373 6.150532 6.801924 5.989642 1.216859 2.049312 0.000000 3.762630 3.471539 3.864756 3.656331 3.653831 4.959836 3.741128 3.032283 3.321587 3.374571 3.886752 3.998086 4.672347 4.736435 4.962958 4.924003 6.299064 6.216139 7.362515 7.307443 6.515621 8.373400 4.637790 5.373539 5.402181 0.000000 4.551130 4.307593 4.381639 3.686083 3.729887 5.458096 4.310903 2.827114 3.113442 3.976345 5.000212 5.084622 4.514329 4.754521 6.150902 6.196735 7.434489 7.487433 8.548463 8.552234 7.783362 9.529680 5.199298 6.094714 5.754084 1.402473 0.000000 5.569698 4.840974 4.490986 3.767546 4.297688 5.508804 4.198250 2.701401 3.837132 4.752954 5.656460 6.015692 4.389806 5.290027 7.162579 7.261386 8.428530 8.571788 9.588682 9.632890 8.868094 10.557410 6.380863 7.328550 6.834066 2.364394 1.377533 0.000000 5.988194 4.789695 4.219273 3.882818 4.791443 5.170960 3.613920 2.856618 4.623519 5.082661 5.529021 6.172229 4.465490 5.799124 7.303433 7.400793 8.556797 8.698328 9.709139 9.752970 8.991316 10.672736 7.057897 7.950295 7.558990 2.812404 2.453095 1.379026 0.000000 5.399603 4.050846 3.684766 3.855473 4.724444 4.648408 2.924503 3.062733 4.754894 4.617428 4.542186 5.301922 4.628608 5.776212 6.323138 6.359831 7.579353 7.617839 8.670716 8.668775 7.905472 9.642183 6.637719 7.393783 7.278206 2.426130 2.815677 2.367357 1.402737 0.000000 4.286962 3.318719 3.488228 3.743648 4.188026 4.534916 3.005907 3.144520 4.177618 3.761186 3.601739 4.140222 4.728614 5.271927 5.073659 5.030362 6.388512 6.298284 7.437402 7.379409 6.591851 8.441334 5.476321 6.132639 6.250806 1.396403 2.428290 2.723692 2.427019 1.397199 0.000000 3.158273 3.476642 4.252694 4.116161 3.720491 5.294364 4.317123 3.719940 3.351158 3.165458 3.658283 3.415637 5.175982 4.721610 4.214604 4.084951 5.561595 5.345196 6.552813 6.442116 5.644760 7.575933 3.839431 4.446847 4.746824 1.093363 2.154625 3.357920 3.905738 3.420471 2.169843 0.000000 4.651948 4.858629 5.060741 4.163199 3.857047 6.098184 5.168995 3.421961 2.986285 4.229620 5.559325 5.401572 4.920971 4.758950 6.417629 6.465133 7.654617 7.712151 8.741368 8.747661 8.001436 9.701239 4.962023 5.876185 5.439903 2.168939 1.093329 2.178534 3.446559 3.908988 3.418683 2.479900 0.000000 6.970775 5.612530 4.821217 4.475641 5.564874 5.649462 4.127003 3.469231 5.444960 5.978833 6.397335 7.142715 4.847285 6.500538 8.296976 8.424504 9.519191 9.715905 10.686959 10.756581 10.005487 11.632551 8.067684 8.990756 8.501116 3.905243 3.439520 2.169933 1.092891 2.177578 3.423189 4.998555 4.345424 0.000000 6.058539 4.456829 3.962496 4.435955 5.467515 4.769544 2.993112 3.772296 5.650396 5.267727 4.817043 5.766016 5.115197 6.470170 6.712451 6.742528 7.907843 7.937014 8.956707 8.951508 8.211178 9.901263 7.411998 8.106987 8.060366 3.415948 3.908998 3.366003 2.163813 1.093345 2.163649 4.323264 5.002304 2.507318 0.000000 4.171445 3.187231 3.619331 4.251337 4.612180 4.558462 3.122659 3.882090 4.759243 3.855757 3.077243 3.688975 5.265756 5.639736 4.426060 4.291291 5.724752 5.496532 6.685843 6.570066 5.783489 7.693816 5.455027 5.934081 6.329821 2.153779 3.413012 3.815919 3.417195 2.162110 1.092254 2.491619 4.313265 4.327977 2.493471 0.000000 3.139295 4.874823 5.856584 5.261859 3.985692 6.661095 6.430882 5.242689 3.285673 3.729695 5.134489 4.159101 6.081921 4.421243 4.713593 4.868526 5.619888 5.865432 6.507234 6.597145 6.300174 7.334976 2.288870 2.906186 2.894059 3.957211 4.118093 5.441661 6.439307 6.317406 5.202335 3.139126 3.503655 7.464519 7.285499 5.488255 0.000000 3.666874 4.304864 5.547623 6.080280 5.603074 6.337408 5.575421 6.015770 5.595335 4.392025 3.528856 3.001334 7.165498 6.405292 2.711314 1.728000 4.004709 2.695122 4.520685 3.985094 2.839395 5.609756 4.289618 4.119256 5.475614 3.684516 4.982151 6.030483 6.184860 5.183021 3.823387 2.879508 5.314874 7.221946 5.645565 3.166302 4.471263 0.000000 3.469929 4.217437 5.407605 6.144355 5.367236 5.284600 6.148623 6.951431 6.053565 4.196288 3.558182 2.975908 6.735844 5.248130 2.707860 4.001722 1.729076 4.519338 2.699279 3.987939 5.608434 2.847653 3.914212 3.607153 4.108014 6.936262 7.909256 8.792924 8.917095 8.056618 7.024098 6.338525 8.111715 9.802372 8.372105 6.495195 6.129526 5.411170 0.000000 6.805190 7.893985 9.312744 10.139626 9.372684 9.592010 9.612767 10.522206 9.645780 7.968010 6.723048 5.930439 11.054670 9.679158 4.513885 3.990532 3.988903 2.701512 2.701626 1.733100 2.857124 2.857196 6.810110 5.767604 7.663842 8.896490 10.147089 11.245887 11.357002 10.241475 8.953969 8.007120 10.313091 12.358580 10.479209 8.104491 8.038297 5.386804 5.391748 0.000000 C17H15BCl3IN3(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 0 490.2764699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.1395,-.0537,-1.1799;1.1062,1.9275,-1.066;2.3036,2.7377,-1.427;3.331,1.6394,-1.8073;2.5286,.3504,-2.112;2.0572,3.3974,-2.2738;2.6438,3.3659,-.5947;3.998,1.4573,-.9544;2.9648,-.554,-1.6663;1.2499,.6365,-1.4815;-.0438,2.1148,-.4996;-.6248,.8773,-.574;3.955,1.9352,-2.6595;2.3717,.1718,-3.1857;-1.9474,.688,-.1033;-2.1941,.3612,1.2333;-3.0307,.8212,-.9789;-3.4928,.1704,1.6947;-4.3359,.6335,-.5381;-4.5501,.3083,.7994;-3.6726,-.0881,2.7374;-5.1706,.7346,-1.2302;-.2257,-1.5681,-1.5249;-1.3768,-1.8125,-1.2315;.0657,-1.7824,-2.6867;2.7201,.292,1.5364;3.9684,-.2887,1.269;5.0641,.542,1.3529;5.0352,1.883,1.673;3.7751,2.4395,1.938;2.6279,1.6449,1.8697;1.8243,-.3319,1.477;4.037,-1.3476,1.0055;5.9418,2.4909,1.7268;3.6954,3.4969,2.2045;1.6471,2.0813,2.0712;1.1359,-2.875,-.2298;-.8751,.1854,2.3357;-2.7422,1.2158,-2.6375;-6.1719,.0706,1.3621; 0.1915790 0.0953504 0.0863593 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 465 465 465 465 465 MxSgAt= 40 MxSgA2= 40. 1 0.7614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C H H H H N N N H H C C C C C C H H B H H C C C C C C H H H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 35 35 35 0.00004 -0.00010 0.00009 0.00360 -0.00015 0.00001 0.00004 0.00005 0.00005 -0.00027 -0.00008 0.00006 0.00007 0.00010 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.05493 0.00724 0.50073 0.00750 0.05640 -0.01302 0.00257 0.01011 0.01017 0.00239 0.00130 0.00000 0.00086 -0.00000 -0.00000 0.04980 -0.11220 0.10589 4.05232 -0.16560 0.02314 0.19534 0.21702 0.23858 -0.08732 -0.02462 0.01892 0.31836 0.43132 -0.04139 -0.04279 -0.02152 0.00566 0.00580 -0.00813 -0.00197 -0.00107 -0.00651 0.08838 0.00157 61.75354 8.13870 562.91105 8.43079 63.39975 -14.63724 11.49390 45.18365 45.47140 10.68064 5.82505 0.00019 0.37883 -0.00010 -0.00039 0.01777 -0.04003 0.03778 1.44597 -0.05909 0.00826 0.06970 0.07744 0.08513 -0.03116 -0.00879 0.00675 0.11360 0.15390 -0.01477 -0.01527 -0.00768 0.00202 0.00207 -0.00290 -0.00070 -0.00038 -0.00232 0.03154 0.00056 22.03520 2.90409 200.86066 3.00832 22.62261 -5.22293 4.10131 16.12265 16.22533 3.81112 2.07852 0.00007 0.13518 -0.00004 -0.00014 0.01661 -0.03743 0.03532 1.35171 -0.05524 0.00772 0.06516 0.07239 0.07958 -0.02913 -0.00821 0.00631 0.10619 0.14387 -0.01381 -0.01427 -0.00718 0.00189 0.00194 -0.00271 -0.00066 -0.00036 -0.00217 0.02948 0.00052 20.59876 2.71478 187.76691 2.81221 21.14788 -4.88246 3.83395 15.07164 15.16763 3.56268 1.94303 0.00006 0.12636 -0.00003 -0.00013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.000852 -0.001429 -0.003267 -0.005408 -0.001954 -0.001441 -0.004796 -0.003749 -0.001716 -0.001310 0.000601 0.000248 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0.001065191 -0.010362426 0.006861999 0.003513763 0.111599737 0.014769098 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7614 0.7617 0.7615 0.7613 0.7632 0.7615 0.7615 0.7616 0.7615 0.7615 0.7615 0.7615 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7615 0.7615 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7615 0.7618 0.7618 0.7630 0.7619 0.7616 0.7616 0.7614 0.7615 0.7615 0.7615 0.7616 0.7616 0.7615 0.7615 0.7615 0.7615 0.7615 0.7616 0.7615 0.7615 0.7615 0.7616 0.7616 0.7616 0.7616 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 open 1 1 1 -2522.95607088889 -2522.95607357957 -0.000002690681 -2522.95607378162 -0.000000202052 -2522.95607379308 -0.000000011457 -2522.95607379509 -0.000000002006 -2522.95607379525 -0.000000000167 -2522.95607379534 -0.000000000086 -2522.95607380 7 0.7615 2.326865705282e+03 -1.178355842632e+04 3.975413110561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572401220 LenY= 1572175120 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. 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1.91874 1.92463 1.93921 1.94321 1.95559 1.96506 1.97596 1.98322 1.99735 2.01182 2.01518 2.03870 2.04796 2.05230 2.06013 2.06713 2.08709 2.09336 2.09943 2.11882 2.12081 2.13299 2.14505 2.15411 2.15978 2.16367 2.16987 2.18669 2.21681 2.24069 2.24986 2.25470 2.27400 2.27482 2.28335 2.31833 2.32110 2.33222 2.34915 2.36488 2.36814 2.37917 2.38676 2.39071 2.39938 2.40320 2.40773 2.41006 2.42485 2.43733 2.44371 2.44759 2.49222 2.51032 2.52597 2.56587 2.58533 2.60499 2.61592 2.64348 2.66130 2.67578 2.67863 2.67915 2.69849 2.70560 2.71741 2.72767 2.73236 2.75378 2.77852 2.79864 2.82774 2.85426 2.85558 2.85933 2.87163 2.88409 2.91229 2.91633 2.92628 2.92924 2.94265 2.96156 2.97920 3.01656 3.03703 3.07454 3.09670 3.11726 3.12678 3.16349 3.18362 3.20493 3.23329 3.27987 3.39617 3.43563 3.51945 3.58533 3.67962 18.92551 19.04542 19.12243 56.76903 2-A. 2.42921786e-01 2.75077636e+00 -4.42588259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6174 6.9918 -1.1249 7.1086 -171.4258 -196.6248 -181.2082 11.3414 -9.0902 -7.4746 11.6604 -13.5385 1.8781 11.3414 -9.0902 -7.4746 -6.2062 -66.6001 -24.4340 38.6654 -1.1322 -30.3131 3.3824 -20.9072 8.6647 0.6247 -10364.4437 -3138.7100 -2709.9061 -42.2121 -66.2705 -35.9205 -33.2915 -185.5926 -67.6059 -2172.7359 -2159.5980 -952.7066 -10.9818 13.9229 -25.6669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -2522.9560738 0.76149 0. 0.750069 6.256E-9 4.585E-6 -4.0004364,5.2968239,-1.2963875,-13.7933485,-2.8199227,3.9734983 C01 [X(C17H15B1Cl3I1N3)] 1.2268896 2.4192882 0.6807734 0.000000124 -0.000001831 -0.000007631 -0.000002872 0.000004049 0.000003832 0.000004056 -0.000000421 0.000011896 -0.000002771 -0.000002111 -0.000001712 -0.000004949 0.000002331 -0.000000272 -0.000001447 -0.000000286 -0.000001682 -0.000002445 -0.000005185 -0.000006475 0.000000822 0.000000022 -0.000006759 0.000000447 0.000000960 0.000001371 -0.000000012 0.000007814 -0.000007122 -0.000000133 -0.000003346 -0.000000067 0.000007192 -0.000006337 0.000002907 -0.000002149 0.000000715 0.000000921 -0.000001400 0.000000957 0.000001673 0.000004566 0.000005506 0.000006582 -0.000002260 0.000004632 0.000002908 -0.000006896 0.000004762 -0.000006106 -0.000001852 0.000000552 -0.000009835 0.000006080 -0.000003636 -0.000001367 0.000004498 -0.000002914 0.000009621 0.000001016 0.000000025 0.000003097 -0.000000928 0.000002059 0.000002621 -0.000002824 -0.000007531 0.000003552 0.000001973 0.000000284 0.000001337 0.000000403 -0.000002628 -0.000000017 0.000000783 0.000005693 0.000005506 0.000008803 0.000003557 -0.000006276 0.000001628 -0.000006878 0.000002692 0.000001523 0.000001788 0.000004524 -0.000006555 0.000002633 -0.000004896 -0.000005079 -0.000006117 0.000005818 -0.000014394 0.000011689 -0.000001144 -0.000003909 0.000002532 -0.000000492 -0.000000230 -0.000003231 -0.000000932 0.000001894 -0.000000635 0.000001731 0.000003491 -0.000000648 0.000001981 0.000004691 -0.000000022 -0.000002630 0.000012767 -0.000010271 -0.000006376 -0.000000049 -0.000002705 -0.000002377 -0.000003607 0.000004173 -0.000000400 490.2764699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.2071,-.2275,1.2871;.6228,1.9347,1.1302;.0523,3.309,1.2105;-1.4712,3.0288,1.1277;-1.682,1.5405,1.5;.3456,3.7716,2.1659;.4093,3.9529,.3975;-1.8142,3.1963,.0982;-2.3847,1.0173,.8371;-.346,.9944,1.3228;1.7847,1.3865,.9629;1.5065,.0492,1.0572;-2.0492,3.6926,1.7823;-2.0014,1.3871,2.5411;2.5575,-.8979,.9863;2.9826,-1.4083,-.2437;3.1834,-1.3418,2.1564;4.0116,-2.3424,-.3131;4.2125,-2.2755,2.1088;4.6141,-2.766,.8684;4.3315,-2.7361,-1.2768;4.6886,-2.6174,3.0268;-.4772,-1.6467,1.5387;.3559,-2.5273,1.5774;-1.1866,-1.566,2.5241;-.7113,1.323,-2.0158;-2.0759,1.5833,-2.2088;-2.4171,2.882,-2.5163;-1.5376,3.9361,-2.6471;-.1785,3.6495,-2.4512;.2273,2.3496,-2.1386;-.3984,.3055,-1.7664;-2.8086,.778,-2.1092;-1.8697,4.9471,-2.8964;.5628,4.447,-2.5506;1.2855,2.1295,-1.9813;-1.8455,-2.0344,-.2548;2.2242,-.8818,-1.7044;2.6632,-.7276,3.6867;5.8951,-3.9309,.7946; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 114 C1[X(C17H15BCl3IN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.2764699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.2071,-.2275,1.2871;.6228,1.9347,1.1302;.0523,3.309,1.2105;-1.4712,3.0288,1.1277;-1.682,1.5405,1.5;.3456,3.7716,2.1659;.4093,3.9529,.3975;-1.8142,3.1963,.0982;-2.3847,1.0173,.8371;-.346,.9944,1.3228;1.7847,1.3865,.9629;1.5065,.0492,1.0572;-2.0492,3.6926,1.7823;-2.0014,1.3871,2.5411;2.5575,-.8979,.9863;2.9826,-1.4083,-.2437;3.1834,-1.3418,2.1564;4.0116,-2.3424,-.3131;4.2125,-2.2755,2.1088;4.6141,-2.766,.8684;4.3315,-2.7361,-1.2768;4.6886,-2.6174,3.0268;-.4772,-1.6467,1.5387;.3559,-2.5273,1.5774;-1.1866,-1.566,2.5241;-.7113,1.323,-2.0158;-2.0759,1.5833,-2.2088;-2.4171,2.882,-2.5163;-1.5376,3.9361,-2.6471;-.1785,3.6495,-2.4512;.2273,2.3496,-2.1386;-.3984,.3055,-1.7664;-2.8086,.778,-2.1092;-1.8697,4.9471,-2.8964;.5628,4.447,-2.5506;1.2855,2.1295,-1.9813;-1.8455,-2.0344,-.2548;2.2242,-.8818,-1.7044;2.6632,-.7276,3.6867;5.8951,-3.9309,.7946; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_PhI_add2.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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 27 28 29 29 30 30 31 32 37 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 38 19 39 20 21 20 22 40 24 25 37 27 31 32 28 33 29 30 34 31 35 36 38 38 1.3418 1.3483 1.5955 1.4902 1.3637 1.2955 1.5513 1.1013 1.0968 1.5486 1.098 1.0969 1.0986 1.4542 1.0997 1.3692 1.4166 1.3979 1.3993 1.3914 1.728 1.3904 1.7291 1.3923 1.0891 1.393 1.0891 1.7331 1.2128 1.2169 2.2889 1.4025 1.3964 1.0934 1.3775 1.0933 1.379 1.4027 1.0929 1.3972 1.0933 1.0923 2.8795 4.4713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 27 27 31 26 26 28 27 28 28 30 29 29 31 26 26 30 26 23 16 16 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 32 37 38 38 38 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 38 38 19 39 39 20 21 21 20 22 22 19 40 40 24 25 37 25 37 37 31 32 32 28 33 33 29 30 34 34 31 35 35 30 36 36 38 38 32 37 37 102.4077 128.98 128.523 110.8706 137.7771 111.3223 101.9234 109.4036 112.1364 112.5666 112.7124 108.0421 107.1211 109.2289 112.1052 109.2398 111.4923 107.6182 113.5626 101.9207 113.656 109.5872 108.6018 109.2555 109.3483 136.3833 114.2662 102.8379 114.0799 125.8954 119.9261 120.9123 120.1411 118.946 120.9206 119.9396 119.1397 121.0295 119.528 119.4415 118.8106 120.27 120.9184 118.7046 120.3663 120.9284 121.5887 119.2229 119.1883 110.8634 108.5868 106.4676 115.0117 108.2212 107.2934 120.3605 118.855 120.7843 116.5293 120.1865 123.2837 125.7243 116.6447 122.3408 121.0135 120.1805 119.6842 120.1341 120.5603 119.3639 120.0746 130.4913 70.5064 122.9262 92.6868 44.2984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 38 38 15 15 18 18 15 15 39 39 16 16 21 21 17 17 22 22 1 24 25 31 31 32 32 27 27 32 32 27 31 26 33 27 27 28 28 34 34 29 29 35 35 26 26 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 26 26 26 26 26 26 26 26 26 26 27 27 28 28 29 29 29 29 30 30 30 30 32 32 37 37 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 38 38 38 38 19 19 19 19 20 20 20 20 20 20 20 20 37 37 37 27 27 27 27 31 31 31 31 32 32 28 28 29 29 30 30 30 30 31 31 31 31 38 38 38 38 2 5 2 5 11 15 11 15 24 25 37 24 25 37 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 38 18 38 19 39 19 39 20 21 20 21 32 37 32 37 20 22 20 22 19 40 19 40 18 40 18 40 38 38 38 28 33 28 33 30 36 30 36 38 38 29 29 30 34 31 35 31 35 26 36 26 36 16 37 16 32 -0.57 178.8373 176.1836 -4.4091 0.6482 177.0098 -176.1261 0.2355 -172.0787 -44.8112 70.4308 3.8674 131.1349 -113.6231 -13.6879 105.6668 -134.4798 168.571 -72.0743 47.7791 -178.0356 2.4129 0.335 -179.2165 177.8006 0.0664 19.3803 -98.8243 141.9889 -97.7138 144.0816 24.8947 139.7702 21.5656 -97.6213 -135.8644 -18.0983 99.3177 -17.6669 100.0992 -142.4848 101.1467 -141.0872 -23.6711 -169.2948 10.0918 -48.7124 130.6742 70.1656 -110.4479 -0.4602 -177.0596 95.5342 -84.177 -88.299 91.9899 -179.7572 0.0897 -0.0427 179.8042 179.6995 0.0802 -0.0172 -179.6366 0.1128 179.7403 -179.7353 -0.1079 -20.8226 -55.4136 159.027 124.4361 0.0049 -179.6719 179.6246 -0.0522 -0.1264 179.9061 -179.7514 0.2811 0.0682 -179.9643 179.7431 -0.2894 50.4027 -68.8254 166.5157 -0.1029 -179.8281 179.7701 0.045 0.1828 179.7774 -179.6878 -0.0932 168.3058 -11.8217 -0.0778 179.638 0.1702 179.81 -0.0828 179.5299 -179.7277 -0.115 -0.0859 -179.6776 -179.6968 0.7115 112.9672 167.2581 24.4096 -112.5659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00108 0.00120 0.00284 0.00386 0.00525 0.00569 0.00848 0.01010 0.01087 0.01599 0.01795 0.01827 0.01890 0.01961 0.02034 0.02154 0.02209 0.02266 0.02325 0.02478 0.02506 0.02670 0.02877 0.03020 0.03137 0.03304 0.03313 0.03380 0.03433 0.03686 0.03872 0.04008 0.04398 0.04573 0.04615 0.05282 0.05762 0.06401 0.06439 0.06637 0.06693 0.07060 0.07263 0.07867 0.08318 0.09207 0.09915 0.10115 0.10518 0.10777 0.10876 0.11151 0.11211 0.11395 0.12035 0.12067 0.13674 0.17053 0.17251 0.17536 0.17600 0.18093 0.18613 0.19008 0.19747 0.20163 0.20644 0.21445 0.22751 0.22805 0.23181 0.23408 0.23416 0.24955 0.25874 0.27270 0.27548 0.28075 0.28250 0.28650 0.30755 0.31636 0.33299 0.33889 0.34183 0.34482 0.34850 0.35155 0.35341 0.35749 0.36057 0.36172 0.36257 0.36457 0.36973 0.37280 0.37345 0.40218 0.41124 0.42506 0.42865 0.43176 0.44163 0.46116 0.48022 0.48761 0.49587 0.50156 0.52757 0.53036 0.53516 0.65339 0.98331 Angle between quadratic step and forces= 75.33 degrees. 1 2 3 0.00127424 0.00000103 0.00000000 0.00000047 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.53563 2.54790 3.01514 2.81598 2.57709 2.44816 2.93149 2.08122 2.07274 2.92641 2.07487 2.07288 2.07597 2.74800 2.07822 2.58739 2.67697 2.64163 2.64424 2.62943 3.26545 2.62738 3.26748 2.63104 2.05813 2.63237 2.05808 3.27508 2.29191 2.29953 4.32534 2.65029 2.63882 2.06616 2.60316 2.06609 2.60598 2.65079 2.06526 2.64032 2.06612 2.06406 5.44148 8.44946 1.78735 2.25113 2.24315 1.93506 2.40466 1.94294 1.77890 1.90945 1.95715 1.96466 1.96720 1.88569 1.86962 1.90640 1.95660 1.90659 1.94591 1.87829 1.98204 1.77885 1.98367 1.91266 1.89546 1.90687 1.90849 2.38034 1.99432 1.79486 1.99107 2.19729 2.09311 2.11032 2.09686 2.07600 2.11046 2.09334 2.07938 2.11236 2.08616 2.08465 2.07364 2.09911 2.11042 2.07179 2.10079 2.11060 2.12212 2.08083 2.08023 1.93493 1.89520 1.85821 2.00733 1.88882 1.87262 2.10069 2.07441 2.10808 2.03382 2.09765 2.15171 2.19430 2.03583 2.13525 2.11208 2.09755 2.08888 2.09674 2.10417 2.08329 2.09570 2.27750 1.23057 2.14547 1.61769 0.77315 -0.00995 3.12130 3.07498 -0.07695 0.01131 3.08940 -3.07398 0.00411 -3.00334 -0.78210 1.22925 0.06750 2.28874 -1.98310 -0.23890 1.84423 -2.34712 2.94212 -1.25793 0.83390 -3.10731 0.04211 0.00585 -3.12792 3.10321 0.00116 0.33825 -1.72481 2.47817 -1.70543 2.51470 0.43450 2.43945 0.37639 -1.70381 -2.37128 -0.31587 1.73342 -0.30835 1.74706 -2.48683 1.76534 -2.46244 -0.41314 -2.95475 0.17613 -0.85019 2.28070 1.22462 -1.92768 -0.00803 -3.09027 1.66739 -1.46917 -1.54111 1.60553 -3.13736 0.00157 -0.00075 3.13818 3.13635 0.00140 -0.00030 -3.13525 0.00197 3.13706 -3.13697 -0.00188 -0.36342 -0.96715 2.77555 2.17182 0.00009 -3.13587 3.13504 -0.00091 -0.00221 3.13995 -3.13725 0.00491 0.00119 -3.14097 3.13711 -0.00505 0.87969 -1.20123 2.90625 -0.00180 -3.13859 3.13758 0.00079 0.00319 3.13771 -3.13614 -0.00163 2.93749 -0.20633 -0.00136 3.13528 0.00297 3.13828 -0.00144 3.13339 -3.13684 -0.00201 -0.00150 -3.13597 -3.13630 0.01242 1.97165 2.91920 0.42603 -1.96465 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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-0.00005 0.00001 0.00003 0.00005 0.00007 0.00005 0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00006 -0.00001 -0.00000 0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00147 -0.00054 -0.00078 -0.00018 0.00003 0.00001 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00547 -0.00178 -0.00000 0.00008 -0.00009 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00008 0.00005 -0.00007 0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00000 0.00005 -0.00006 0.00006 -0.00006 -0.00000 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00003 -0.00004 0.00006 0.00000 0.00002 -0.00007 0.00005 0.00000 0.00006 -0.00006 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00120 -0.00027 0.00010 0.00067 -0.00020 -0.00005 0.00014 -0.00020 -0.00001 0.00003 -0.00021 0.00017 -0.00007 -0.00032 -0.00041 -0.00038 -0.00050 -0.00059 -0.00056 0.00006 0.00013 0.00018 -0.00008 -0.00000 0.00005 -0.00005 -0.00019 0.00005 -0.00010 0.00011 -0.00002 0.00009 0.00010 0.00009 0.00000 0.00002 0.00001 -0.00005 -0.00003 -0.00004 -0.00020 -0.00019 -0.00021 -0.00025 -0.00023 -0.00025 -0.00022 -0.00020 -0.00023 0.00004 0.00024 0.00006 0.00026 0.00007 0.00027 -0.00001 0.00022 -0.00082 -0.00082 -0.00108 -0.00107 -0.00005 -0.00011 -0.00005 -0.00011 0.00011 0.00017 0.00012 0.00018 -0.00003 -0.00002 0.00002 0.00003 0.00056 0.00022 0.00050 0.00016 -0.00009 -0.00005 -0.00015 -0.00011 0.00006 0.00004 0.00005 0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00065 0.00067 0.00068 -0.00006 -0.00001 -0.00009 -0.00005 0.00001 0.00003 0.00005 0.00007 0.00005 0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00006 -0.00001 -0.00000 0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00147 -0.00054 -0.00078 -0.00018 2.53566 2.54791 3.01518 2.81597 2.57708 2.44816 2.93150 2.08121 2.07275 2.92639 2.07488 2.07288 2.07596 2.74804 2.07822 2.58739 2.67697 2.64164 2.64422 2.62944 3.26544 2.62739 3.26748 2.63106 2.05812 2.63236 2.05808 3.27506 2.29192 2.29953 4.32534 2.65028 2.63879 2.06612 2.60314 2.06609 2.60599 2.65078 2.06526 2.64034 2.06612 2.06407 5.44696 8.44768 1.78735 2.25121 2.24306 1.93508 2.40464 1.94294 1.77889 1.90951 1.95707 1.96471 1.96713 1.88574 1.86960 1.90637 1.95662 1.90660 1.94591 1.87830 1.98206 1.77884 1.98365 1.91267 1.89547 1.90686 1.90848 2.38038 1.99429 1.79487 1.99107 2.19734 2.09304 2.11038 2.09680 2.07600 2.11044 2.09338 2.07936 2.11239 2.08614 2.08464 2.07365 2.09912 2.11040 2.07176 2.10077 2.11064 2.12212 2.08082 2.08024 1.93487 1.89521 1.85824 2.00729 1.88888 1.87263 2.10070 2.07434 2.10814 2.03382 2.09771 2.15164 2.19429 2.03584 2.13523 2.11210 2.09755 2.08890 2.09671 2.10416 2.08329 2.09572 2.27630 1.23030 2.14557 1.61836 0.77296 -0.00999 3.12144 3.07479 -0.07696 0.01135 3.08919 -3.07381 0.00404 -3.00366 -0.78251 1.22887 0.06700 2.28815 -1.98366 -0.23884 1.84437 -2.34693 2.94204 -1.25794 0.83395 -3.10736 0.04192 0.00589 -3.12801 3.10332 0.00114 0.33834 -1.72471 2.47827 -1.70543 2.51472 0.43451 2.43940 0.37636 -1.70385 -2.37149 -0.31606 1.73321 -0.30859 1.74683 -2.48708 1.76512 -2.46264 -0.41337 -2.95471 0.17637 -0.85013 2.28095 1.22469 -1.92741 -0.00804 -3.09006 1.66656 -1.46998 -1.54218 1.60446 -3.13740 0.00146 -0.00080 3.13806 3.13646 0.00157 -0.00018 -3.13507 0.00194 3.13704 -3.13695 -0.00185 -0.36286 -0.96693 2.77605 2.17198 -0.00001 -3.13592 3.13489 -0.00102 -0.00215 3.13999 -3.13720 0.00493 0.00119 -3.14094 3.13707 -0.00507 0.88034 -1.20056 2.90692 -0.00185 -3.13861 3.13749 0.00073 0.00320 3.13774 -3.13610 -0.00156 2.93754 -0.20632 -0.00131 3.13528 0.00298 3.13823 -0.00151 3.13337 -3.13684 -0.00196 -0.00145 -3.13594 -3.13630 0.01240 1.97018 2.91866 0.42525 -1.96483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.006379 0.001274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.195549e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 475 A 449 A 449 808 475 110 109 2958.3663520957 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0428154148 0.000000 2.207416 0.000000 3.540716 1.490151 0.000000 3.666924 2.362670 1.551280 0.000000 2.596209 2.367370 2.493797 1.548588 0.000000 4.096933 2.126956 1.101335 2.220516 3.087501 0.000000 4.278791 2.157639 1.096848 2.218890 3.377662 1.778844 0.000000 4.150001 2.931907 2.175759 1.097972 2.173533 3.044922 2.367738 0.000000 2.910237 3.157919 3.365991 2.228243 1.098555 4.099571 4.076423 2.370590 0.000000 1.341796 1.363735 2.351230 2.333039 1.454180 2.983639 3.190446 2.916132 2.095842 0.000000 2.280130 1.295510 2.599638 3.650364 3.511430 3.034280 2.966008 4.120102 4.187533 2.196119 0.000000 1.348290 2.083574 3.572701 4.213086 3.547806 4.053821 4.108207 4.674554 4.015823 2.096602 1.369190 0.000000 4.550154 3.264230 2.211419 1.096919 2.201378 2.426610 2.833681 1.771396 2.857159 3.223718 4.548395 5.142306 0.000000 3.009488 3.029368 3.111554 2.230300 1.099744 3.366807 4.121879 3.045693 1.785222 2.092575 4.101833 4.037008 2.427673 0.000000 2.462578 3.433303 4.901468 5.627647 4.917703 5.299898 5.337751 6.055098 5.302412 3.482044 2.411777 1.416594 6.551998 5.331274 0.000000 3.382461 4.316448 5.740544 6.434710 5.787485 6.292186 5.981191 6.658028 5.988280 4.393922 3.271382 2.448559 7.446016 6.356864 1.397891 0.000000 3.294778 4.283133 5.685792 6.467349 5.693095 5.848109 6.230792 7.057459 6.189457 4.313891 3.290116 2.440357 7.270868 5.871725 1.399271 2.409448 0.000000 4.637585 5.644472 7.066456 7.809413 7.126113 7.547575 7.287723 8.049018 7.315905 5.727021 4.526812 3.724603 8.805959 7.629633 2.426757 1.391437 2.790276 0.000000 4.573019 5.618651 7.021422 7.836043 7.048293 7.178000 7.495667 8.384836 7.482147 5.664825 4.540706 3.719240 8.656435 7.225936 2.428322 2.792709 1.390352 2.431198 0.000000 5.102941 6.172088 7.604691 8.407004 7.654120 7.914746 7.940022 8.801446 7.955893 6.240920 5.025695 4.197344 9.324560 7.988116 2.780785 2.396199 2.394561 1.392287 1.392993 0.000000 5.466039 6.431547 7.812916 8.525748 7.884374 8.372034 7.932802 8.651894 7.978990 6.523352 5.338461 4.602858 9.560374 8.466602 3.412888 2.156397 3.879383 1.089113 3.418944 2.163999 0.000000 5.368529 6.391321 7.740523 8.569125 7.759128 7.773171 8.270030 9.201245 8.248400 6.426175 5.359466 4.595188 9.314641 7.812016 3.414885 3.881789 2.156420 3.418879 1.089089 2.164720 4.320016 0.000000 1.595543 3.768774 4.994704 4.797715 3.407604 5.516271 5.783066 5.226683 3.350764 2.653230 3.827331 2.653935 5.571295 3.540047 3.174201 3.899299 3.724898 4.905367 4.765940 5.255778 5.677866 5.462769 0.000000 2.322728 4.492233 5.855608 5.866085 4.550403 6.326329 6.586865 6.297402 4.541220 3.599967 4.211482 2.869257 6.671849 4.669878 2.801968 3.386453 3.120133 4.119708 3.901177 4.323343 4.898523 4.569512 1.212829 0.000000 2.294386 4.179975 5.198660 4.810820 3.308329 5.564782 6.125990 5.381385 3.309798 2.950568 4.470302 3.466113 5.380327 3.063507 4.102413 5.006832 4.391206 5.972761 5.461373 6.150532 6.801924 5.989642 1.216859 2.049312 0.000000 3.762630 3.471539 3.864756 3.656331 3.653831 4.959836 3.741128 3.032283 3.321587 3.374571 3.886752 3.998086 4.672347 4.736435 4.962958 4.924003 6.299064 6.216139 7.362515 7.307443 6.515621 8.373400 4.637790 5.373539 5.402181 0.000000 4.551130 4.307593 4.381639 3.686083 3.729887 5.458096 4.310903 2.827114 3.113442 3.976345 5.000212 5.084622 4.514329 4.754521 6.150902 6.196735 7.434489 7.487433 8.548463 8.552234 7.783362 9.529680 5.199298 6.094714 5.754084 1.402473 0.000000 5.569698 4.840974 4.490986 3.767546 4.297688 5.508804 4.198250 2.701401 3.837132 4.752954 5.656460 6.015692 4.389806 5.290027 7.162579 7.261386 8.428530 8.571788 9.588682 9.632890 8.868094 10.557410 6.380863 7.328550 6.834066 2.364394 1.377533 0.000000 5.988194 4.789695 4.219273 3.882818 4.791443 5.170960 3.613920 2.856618 4.623519 5.082661 5.529021 6.172229 4.465490 5.799124 7.303433 7.400793 8.556797 8.698328 9.709139 9.752970 8.991316 10.672736 7.057897 7.950295 7.558990 2.812404 2.453095 1.379026 0.000000 5.399603 4.050846 3.684766 3.855473 4.724444 4.648408 2.924503 3.062733 4.754894 4.617428 4.542186 5.301922 4.628608 5.776212 6.323138 6.359831 7.579353 7.617839 8.670716 8.668775 7.905472 9.642183 6.637719 7.393783 7.278206 2.426130 2.815677 2.367357 1.402737 0.000000 4.286962 3.318719 3.488228 3.743648 4.188026 4.534916 3.005907 3.144520 4.177618 3.761186 3.601739 4.140222 4.728614 5.271927 5.073659 5.030362 6.388512 6.298284 7.437402 7.379409 6.591851 8.441334 5.476321 6.132639 6.250806 1.396403 2.428290 2.723692 2.427019 1.397199 0.000000 3.158273 3.476642 4.252694 4.116161 3.720491 5.294364 4.317123 3.719940 3.351158 3.165458 3.658283 3.415637 5.175982 4.721610 4.214604 4.084951 5.561595 5.345196 6.552813 6.442116 5.644760 7.575933 3.839431 4.446847 4.746824 1.093363 2.154625 3.357920 3.905738 3.420471 2.169843 0.000000 4.651948 4.858629 5.060741 4.163199 3.857047 6.098184 5.168995 3.421961 2.986285 4.229620 5.559325 5.401572 4.920971 4.758950 6.417629 6.465133 7.654617 7.712151 8.741368 8.747661 8.001436 9.701239 4.962023 5.876185 5.439903 2.168939 1.093329 2.178534 3.446559 3.908988 3.418683 2.479900 0.000000 6.970775 5.612530 4.821217 4.475641 5.564874 5.649462 4.127003 3.469231 5.444960 5.978833 6.397335 7.142715 4.847285 6.500538 8.296976 8.424504 9.519191 9.715905 10.686959 10.756581 10.005487 11.632551 8.067684 8.990756 8.501116 3.905243 3.439520 2.169933 1.092891 2.177578 3.423189 4.998555 4.345424 0.000000 6.058539 4.456829 3.962496 4.435955 5.467515 4.769544 2.993112 3.772296 5.650396 5.267727 4.817043 5.766016 5.115197 6.470170 6.712451 6.742528 7.907843 7.937014 8.956707 8.951508 8.211178 9.901263 7.411998 8.106987 8.060366 3.415948 3.908998 3.366003 2.163813 1.093345 2.163649 4.323264 5.002304 2.507318 0.000000 4.171445 3.187231 3.619331 4.251337 4.612180 4.558462 3.122659 3.882090 4.759243 3.855757 3.077243 3.688975 5.265756 5.639736 4.426060 4.291291 5.724752 5.496532 6.685843 6.570066 5.783489 7.693816 5.455027 5.934081 6.329821 2.153779 3.413012 3.815919 3.417195 2.162110 1.092254 2.491619 4.313265 4.327977 2.493471 0.000000 3.139295 4.874823 5.856584 5.261859 3.985692 6.661095 6.430882 5.242689 3.285673 3.729695 5.134489 4.159101 6.081921 4.421243 4.713593 4.868526 5.619888 5.865432 6.507234 6.597145 6.300174 7.334976 2.288870 2.906186 2.894059 3.957211 4.118093 5.441661 6.439307 6.317406 5.202335 3.139126 3.503655 7.464519 7.285499 5.488255 0.000000 3.666874 4.304864 5.547623 6.080280 5.603074 6.337408 5.575421 6.015770 5.595335 4.392025 3.528856 3.001334 7.165498 6.405292 2.711314 1.728000 4.004709 2.695122 4.520685 3.985094 2.839395 5.609756 4.289618 4.119256 5.475614 3.684516 4.982151 6.030483 6.184860 5.183021 3.823387 2.879508 5.314874 7.221946 5.645565 3.166302 4.471263 0.000000 3.469929 4.217437 5.407605 6.144355 5.367236 5.284600 6.148623 6.951431 6.053565 4.196288 3.558182 2.975908 6.735844 5.248130 2.707860 4.001722 1.729076 4.519338 2.699279 3.987939 5.608434 2.847653 3.914212 3.607153 4.108014 6.936262 7.909256 8.792924 8.917095 8.056618 7.024098 6.338525 8.111715 9.802372 8.372105 6.495195 6.129526 5.411170 0.000000 6.805190 7.893985 9.312744 10.139626 9.372684 9.592010 9.612767 10.522206 9.645780 7.968010 6.723048 5.930439 11.054670 9.679158 4.513885 3.990532 3.988903 2.701512 2.701626 1.733100 2.857124 2.857196 6.810110 5.767604 7.663842 8.896490 10.147089 11.245887 11.357002 10.241475 8.953969 8.007120 10.313091 12.358580 10.479209 8.104491 8.038297 5.386804 5.391748 0.000000 C17H15BCl3IN3(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 0 490.2764699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.1395,-.0537,-1.1799;1.1062,1.9275,-1.066;2.3036,2.7377,-1.427;3.331,1.6394,-1.8073;2.5286,.3504,-2.112;2.0572,3.3974,-2.2738;2.6438,3.3659,-.5947;3.998,1.4573,-.9544;2.9648,-.554,-1.6663;1.2499,.6365,-1.4815;-.0438,2.1148,-.4996;-.6248,.8773,-.574;3.955,1.9352,-2.6595;2.3717,.1718,-3.1857;-1.9474,.688,-.1033;-2.1941,.3612,1.2333;-3.0307,.8212,-.9789;-3.4928,.1704,1.6947;-4.3359,.6335,-.5381;-4.5501,.3083,.7994;-3.6726,-.0881,2.7374;-5.1706,.7346,-1.2302;-.2257,-1.5681,-1.5249;-1.3768,-1.8125,-1.2315;.0657,-1.7824,-2.6867;2.7201,.292,1.5364;3.9684,-.2887,1.269;5.0641,.542,1.3529;5.0352,1.883,1.673;3.7751,2.4395,1.938;2.6279,1.6449,1.8697;1.8243,-.3319,1.477;4.037,-1.3476,1.0055;5.9418,2.4909,1.7268;3.6954,3.4969,2.2045;1.6471,2.0813,2.0712;1.1359,-2.875,-.2298;-.8751,.1854,2.3357;-2.7422,1.2158,-2.6375;-6.1719,.0706,1.3621; 0.1915790 0.0953504 0.0863593 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 465 465 465 465 465 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2522.95607379534 -2522.95607380 1 0.7615 2.326865705509e+03 -1.178355841852e+04 3.975413102534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572401220 LenY= 1572175120 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. 0.7615 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12040 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.43D-14 1.00D-09 XBig12= 3.13D+02 3.92D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.43D-14 1.00D-09 XBig12= 2.84D+01 6.37D-01. 120 vectors produced by pass 2 Test12= 7.43D-14 1.00D-09 XBig12= 8.52D-01 9.16D-02. 120 vectors produced by pass 3 Test12= 7.43D-14 1.00D-09 XBig12= 1.62D-02 1.34D-02. 120 vectors produced by pass 4 Test12= 7.43D-14 1.00D-09 XBig12= 1.92D-04 1.68D-03. 120 vectors produced by pass 5 Test12= 7.43D-14 1.00D-09 XBig12= 1.92D-06 1.30D-04. 120 vectors produced by pass 6 Test12= 7.43D-14 1.00D-09 XBig12= 1.62D-08 1.00D-05. 76 vectors produced by pass 7 Test12= 7.43D-14 1.00D-09 XBig12= 1.29D-10 1.11D-06. 19 vectors produced by pass 8 Test12= 7.43D-14 1.00D-09 XBig12= 1.06D-12 9.54D-08. 3 vectors produced by pass 9 Test12= 7.43D-14 1.00D-09 XBig12= 1.20D-14 8.24D-09. 3 vectors produced by pass 10 Test12= 7.43D-14 1.00D-09 XBig12= 2.81D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 941 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.869 11.347 226.013 -5.101 -7.852 220.997 345.106 1.682 279.354 -5.349 -8.527 274.304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C H H H H N N N H H C C C C C C H H B H H C C C C C C H H H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 35 35 35 -0.00001 -0.00004 -0.00006 -0.00035 -0.00007 -0.00002 -0.00001 0.00004 -0.00000 0.00007 -0.00014 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.05650 0.00732 0.52341 0.00774 0.05749 -0.01282 0.00244 0.01040 0.01028 0.00234 0.00123 0.00000 0.00049 -0.00000 0.00000 -0.00908 -0.04037 -0.07273 -0.39282 -0.07642 -0.08313 -0.06233 0.18566 -0.00349 0.02321 -0.04573 0.00790 0.01482 -0.00939 0.00298 0.02429 -0.00136 0.02596 0.00099 0.00703 0.00089 -0.00045 -0.00657 0.01415 0.00529 63.51376 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29 0.836 1.296 0.712 30 0.886 1.182 0.585 31 0.902 1.147 0.551 32 0.911 1.128 0.534 33 0.931 1.086 0.495 34 0.956 1.036 0.453 35 0.958 1.032 0.450 36 0.980 0.990 0.416 0.270147e+28 27.431601 63.163594 0.139017e+12 11.143066 25.657859 0.200000e+01 0.301030 0.693147 0.444658e+09 8.648026 19.912815 0.218514e+08 7.339478 16.899773 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6174 6.9918 -1.1250 7.1086 -171.4258 -196.6248 -181.2081 11.3414 -9.0902 -7.4746 11.6604 -13.5386 1.8781 11.3414 -9.0902 -7.4746 -6.2066 -66.6001 -24.4341 38.6654 -1.1323 -30.3131 3.3824 -20.9072 8.6647 0.6247 -10364.4441 -3138.7101 -2709.9058 -42.2124 -66.2709 -35.9206 -33.2915 -185.5925 -67.6059 -2172.7359 -2159.5980 -952.7066 -10.9818 13.9229 -25.6670 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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) 0 2-A -2522.9560738 0.76149 0. 0.750069 4.591E-9 4.576E-6 0.2926575 0.3164015 -2522.6396723 -2522.6387282 -2522.7230544 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.2071,-.2275,1.2871;.6228,1.9347,1.1302;.0523,3.309,1.2105;-1.4712,3.0288,1.1277;-1.682,1.5405,1.5;.3456,3.7716,2.1659;.4093,3.9529,.3975;-1.8142,3.1963,.0982;-2.3847,1.0173,.8371;-.346,.9944,1.3228;1.7847,1.3865,.9629;1.5065,.0492,1.0572;-2.0492,3.6926,1.7823;-2.0014,1.3871,2.5411;2.5575,-.8979,.9863;2.9826,-1.4083,-.2437;3.1834,-1.3418,2.1564;4.0116,-2.3424,-.3131;4.2125,-2.2755,2.1088;4.6141,-2.766,.8684;4.3315,-2.7361,-1.2768;4.6886,-2.6174,3.0268;-.4772,-1.6467,1.5387;.3559,-2.5273,1.5774;-1.1866,-1.566,2.5241;-.7113,1.323,-2.0158;-2.0759,1.5833,-2.2088;-2.4171,2.882,-2.5163;-1.5376,3.9361,-2.6471;-.1785,3.6495,-2.4512;.2273,2.3496,-2.1386;-.3984,.3055,-1.7664;-2.8086,.778,-2.1092;-1.8697,4.9471,-2.8964;.5628,4.447,-2.5506;1.2855,2.1295,-1.9813;-1.8455,-2.0344,-.2548;2.2242,-.8818,-1.7044;2.6632,-.7276,3.6867;5.8951,-3.9309,.7946; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C17H15BCl3IN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.2764699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.2071,-.2275,1.2871;.6228,1.9347,1.1302;.0523,3.309,1.2105;-1.4712,3.0288,1.1277;-1.682,1.5405,1.5;.3456,3.7716,2.1659;.4093,3.9529,.3975;-1.8142,3.1963,.0982;-2.3847,1.0173,.8371;-.346,.9944,1.3228;1.7847,1.3865,.9629;1.5065,.0492,1.0572;-2.0492,3.6926,1.7823;-2.0014,1.3871,2.5411;2.5575,-.8979,.9863;2.9826,-1.4083,-.2437;3.1834,-1.3418,2.1564;4.0116,-2.3424,-.3131;4.2125,-2.2755,2.1088;4.6141,-2.766,.8684;4.3315,-2.7361,-1.2768;4.6886,-2.6174,3.0268;-.4772,-1.6467,1.5387;.3559,-2.5273,1.5774;-1.1866,-1.566,2.5241;-.7113,1.323,-2.0158;-2.0759,1.5833,-2.2088;-2.4171,2.882,-2.5163;-1.5376,3.9361,-2.6471;-.1785,3.6495,-2.4512;.2273,2.3496,-2.1386;-.3984,.3055,-1.7664;-2.8086,.778,-2.1092;-1.8697,4.9471,-2.8964;.5628,4.447,-2.5506;1.2855,2.1295,-1.9813;-1.8455,-2.0344,-.2548;2.2242,-.8818,-1.7044;2.6632,-.7276,3.6867;5.8951,-3.9309,.7946; chk=4tay_PhI_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_PhI_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1184 A 1037 A 1037 1642 1184 110 109 2958.3663520957 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0428154148 0.000000 2.207416 0.000000 3.540716 1.490151 0.000000 3.666924 2.362670 1.551280 0.000000 2.596209 2.367370 2.493797 1.548588 0.000000 4.096933 2.126956 1.101335 2.220516 3.087501 0.000000 4.278791 2.157639 1.096848 2.218890 3.377662 1.778844 0.000000 4.150001 2.931907 2.175759 1.097972 2.173533 3.044922 2.367738 0.000000 2.910237 3.157919 3.365991 2.228243 1.098555 4.099571 4.076423 2.370590 0.000000 1.341796 1.363735 2.351230 2.333039 1.454180 2.983639 3.190446 2.916132 2.095842 0.000000 2.280130 1.295510 2.599638 3.650364 3.511430 3.034280 2.966008 4.120102 4.187533 2.196119 0.000000 1.348290 2.083574 3.572701 4.213086 3.547806 4.053821 4.108207 4.674554 4.015823 2.096602 1.369190 0.000000 4.550154 3.264230 2.211419 1.096919 2.201378 2.426610 2.833681 1.771396 2.857159 3.223718 4.548395 5.142306 0.000000 3.009488 3.029368 3.111554 2.230300 1.099744 3.366807 4.121879 3.045693 1.785222 2.092575 4.101833 4.037008 2.427673 0.000000 2.462578 3.433303 4.901468 5.627647 4.917703 5.299898 5.337751 6.055098 5.302412 3.482044 2.411777 1.416594 6.551998 5.331274 0.000000 3.382461 4.316448 5.740544 6.434710 5.787485 6.292186 5.981191 6.658028 5.988280 4.393922 3.271382 2.448559 7.446016 6.356864 1.397891 0.000000 3.294778 4.283133 5.685792 6.467349 5.693095 5.848109 6.230792 7.057459 6.189457 4.313891 3.290116 2.440357 7.270868 5.871725 1.399271 2.409448 0.000000 4.637585 5.644472 7.066456 7.809413 7.126113 7.547575 7.287723 8.049018 7.315905 5.727021 4.526812 3.724603 8.805959 7.629633 2.426757 1.391437 2.790276 0.000000 4.573019 5.618651 7.021422 7.836043 7.048293 7.178000 7.495667 8.384836 7.482147 5.664825 4.540706 3.719240 8.656435 7.225936 2.428322 2.792709 1.390352 2.431198 0.000000 5.102941 6.172088 7.604691 8.407004 7.654120 7.914746 7.940022 8.801446 7.955893 6.240920 5.025695 4.197344 9.324560 7.988116 2.780785 2.396199 2.394561 1.392287 1.392993 0.000000 5.466039 6.431547 7.812916 8.525748 7.884374 8.372034 7.932802 8.651894 7.978990 6.523352 5.338461 4.602858 9.560374 8.466602 3.412888 2.156397 3.879383 1.089113 3.418944 2.163999 0.000000 5.368529 6.391321 7.740523 8.569125 7.759128 7.773171 8.270030 9.201245 8.248400 6.426175 5.359466 4.595188 9.314641 7.812016 3.414885 3.881789 2.156420 3.418879 1.089089 2.164720 4.320016 0.000000 1.595543 3.768774 4.994704 4.797715 3.407604 5.516271 5.783066 5.226683 3.350764 2.653230 3.827331 2.653935 5.571295 3.540047 3.174201 3.899299 3.724898 4.905367 4.765940 5.255778 5.677866 5.462769 0.000000 2.322728 4.492233 5.855608 5.866085 4.550403 6.326329 6.586865 6.297402 4.541220 3.599967 4.211482 2.869257 6.671849 4.669878 2.801968 3.386453 3.120133 4.119708 3.901177 4.323343 4.898523 4.569512 1.212829 0.000000 2.294386 4.179975 5.198660 4.810820 3.308329 5.564782 6.125990 5.381385 3.309798 2.950568 4.470302 3.466113 5.380327 3.063507 4.102413 5.006832 4.391206 5.972761 5.461373 6.150532 6.801924 5.989642 1.216859 2.049312 0.000000 3.762630 3.471539 3.864756 3.656331 3.653831 4.959836 3.741128 3.032283 3.321587 3.374571 3.886752 3.998086 4.672347 4.736435 4.962958 4.924003 6.299064 6.216139 7.362515 7.307443 6.515621 8.373400 4.637790 5.373539 5.402181 0.000000 4.551130 4.307593 4.381639 3.686083 3.729887 5.458096 4.310903 2.827114 3.113442 3.976345 5.000212 5.084622 4.514329 4.754521 6.150902 6.196735 7.434489 7.487433 8.548463 8.552234 7.783362 9.529680 5.199298 6.094714 5.754084 1.402473 0.000000 5.569698 4.840974 4.490986 3.767546 4.297688 5.508804 4.198250 2.701401 3.837132 4.752954 5.656460 6.015692 4.389806 5.290027 7.162579 7.261386 8.428530 8.571788 9.588682 9.632890 8.868094 10.557410 6.380863 7.328550 6.834066 2.364394 1.377533 0.000000 5.988194 4.789695 4.219273 3.882818 4.791443 5.170960 3.613920 2.856618 4.623519 5.082661 5.529021 6.172229 4.465490 5.799124 7.303433 7.400793 8.556797 8.698328 9.709139 9.752970 8.991316 10.672736 7.057897 7.950295 7.558990 2.812404 2.453095 1.379026 0.000000 5.399603 4.050846 3.684766 3.855473 4.724444 4.648408 2.924503 3.062733 4.754894 4.617428 4.542186 5.301922 4.628608 5.776212 6.323138 6.359831 7.579353 7.617839 8.670716 8.668775 7.905472 9.642183 6.637719 7.393783 7.278206 2.426130 2.815677 2.367357 1.402737 0.000000 4.286962 3.318719 3.488228 3.743648 4.188026 4.534916 3.005907 3.144520 4.177618 3.761186 3.601739 4.140222 4.728614 5.271927 5.073659 5.030362 6.388512 6.298284 7.437402 7.379409 6.591851 8.441334 5.476321 6.132639 6.250806 1.396403 2.428290 2.723692 2.427019 1.397199 0.000000 3.158273 3.476642 4.252694 4.116161 3.720491 5.294364 4.317123 3.719940 3.351158 3.165458 3.658283 3.415637 5.175982 4.721610 4.214604 4.084951 5.561595 5.345196 6.552813 6.442116 5.644760 7.575933 3.839431 4.446847 4.746824 1.093363 2.154625 3.357920 3.905738 3.420471 2.169843 0.000000 4.651948 4.858629 5.060741 4.163199 3.857047 6.098184 5.168995 3.421961 2.986285 4.229620 5.559325 5.401572 4.920971 4.758950 6.417629 6.465133 7.654617 7.712151 8.741368 8.747661 8.001436 9.701239 4.962023 5.876185 5.439903 2.168939 1.093329 2.178534 3.446559 3.908988 3.418683 2.479900 0.000000 6.970775 5.612530 4.821217 4.475641 5.564874 5.649462 4.127003 3.469231 5.444960 5.978833 6.397335 7.142715 4.847285 6.500538 8.296976 8.424504 9.519191 9.715905 10.686959 10.756581 10.005487 11.632551 8.067684 8.990756 8.501116 3.905243 3.439520 2.169933 1.092891 2.177578 3.423189 4.998555 4.345424 0.000000 6.058539 4.456829 3.962496 4.435955 5.467515 4.769544 2.993112 3.772296 5.650396 5.267727 4.817043 5.766016 5.115197 6.470170 6.712451 6.742528 7.907843 7.937014 8.956707 8.951508 8.211178 9.901263 7.411998 8.106987 8.060366 3.415948 3.908998 3.366003 2.163813 1.093345 2.163649 4.323264 5.002304 2.507318 0.000000 4.171445 3.187231 3.619331 4.251337 4.612180 4.558462 3.122659 3.882090 4.759243 3.855757 3.077243 3.688975 5.265756 5.639736 4.426060 4.291291 5.724752 5.496532 6.685843 6.570066 5.783489 7.693816 5.455027 5.934081 6.329821 2.153779 3.413012 3.815919 3.417195 2.162110 1.092254 2.491619 4.313265 4.327977 2.493471 0.000000 3.139295 4.874823 5.856584 5.261859 3.985692 6.661095 6.430882 5.242689 3.285673 3.729695 5.134489 4.159101 6.081921 4.421243 4.713593 4.868526 5.619888 5.865432 6.507234 6.597145 6.300174 7.334976 2.288870 2.906186 2.894059 3.957211 4.118093 5.441661 6.439307 6.317406 5.202335 3.139126 3.503655 7.464519 7.285499 5.488255 0.000000 3.666874 4.304864 5.547623 6.080280 5.603074 6.337408 5.575421 6.015770 5.595335 4.392025 3.528856 3.001334 7.165498 6.405292 2.711314 1.728000 4.004709 2.695122 4.520685 3.985094 2.839395 5.609756 4.289618 4.119256 5.475614 3.684516 4.982151 6.030483 6.184860 5.183021 3.823387 2.879508 5.314874 7.221946 5.645565 3.166302 4.471263 0.000000 3.469929 4.217437 5.407605 6.144355 5.367236 5.284600 6.148623 6.951431 6.053565 4.196288 3.558182 2.975908 6.735844 5.248130 2.707860 4.001722 1.729076 4.519338 2.699279 3.987939 5.608434 2.847653 3.914212 3.607153 4.108014 6.936262 7.909256 8.792924 8.917095 8.056618 7.024098 6.338525 8.111715 9.802372 8.372105 6.495195 6.129526 5.411170 0.000000 6.805190 7.893985 9.312744 10.139626 9.372684 9.592010 9.612767 10.522206 9.645780 7.968010 6.723048 5.930439 11.054670 9.679158 4.513885 3.990532 3.988903 2.701512 2.701626 1.733100 2.857124 2.857196 6.810110 5.767604 7.663842 8.896490 10.147089 11.245887 11.357002 10.241475 8.953969 8.007120 10.313091 12.358580 10.479209 8.104491 8.038297 5.386804 5.391748 0.000000 C17H15BCl3IN3(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 0 490.2764699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,37,11,10,12;31,26,30,27,29,28/E:(4,5)(7,8)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2;1.3,2.3,3.3,4.3,5.3,6.2/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHC3C3C2C3C3C3HHHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;s31;s23;s16;s17;s20;/rC:.1395,-.0537,-1.1799;1.1062,1.9275,-1.066;2.3036,2.7377,-1.427;3.331,1.6394,-1.8073;2.5286,.3504,-2.112;2.0572,3.3974,-2.2738;2.6438,3.3659,-.5947;3.998,1.4573,-.9544;2.9648,-.554,-1.6663;1.2499,.6365,-1.4815;-.0438,2.1148,-.4996;-.6248,.8773,-.574;3.955,1.9352,-2.6595;2.3717,.1718,-3.1857;-1.9474,.688,-.1033;-2.1941,.3612,1.2333;-3.0307,.8212,-.9789;-3.4928,.1704,1.6947;-4.3359,.6335,-.5381;-4.5501,.3083,.7994;-3.6726,-.0881,2.7374;-5.1706,.7346,-1.2302;-.2257,-1.5681,-1.5249;-1.3768,-1.8125,-1.2315;.0657,-1.7824,-2.6867;2.7201,.292,1.5364;3.9684,-.2887,1.269;5.0641,.542,1.3529;5.0352,1.883,1.673;3.7751,2.4395,1.938;2.6279,1.6449,1.8697;1.8243,-.3319,1.477;4.037,-1.3476,1.0055;5.9418,2.4909,1.7268;3.6954,3.4969,2.2045;1.6471,2.0813,2.0712;1.1359,-2.875,-.2298;-.8751,.1854,2.3357;-2.7422,1.2158,-2.6375;-6.1719,.0706,1.3621; 0.1915790 0.0953504 0.0863593 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1148 1148 1148 1148 1148 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2523.79213515118 -2523.92515608627 -0.133020935094 -2524.33554024109 -0.410384154820 -2524.33629639616 -0.000756155065 -2524.33640544240 -0.000109046238 -2524.33642054151 -0.000015099115 -2524.33642259128 -0.000002049773 -2524.33642288496 -0.000000293678 -2524.33642296835 -0.000000083385 -2524.33642300540 -0.000000037056 -2524.33642303472 -0.000000029318 -2524.33642305216 -0.000000017443 -2524.33642305882 -0.000000006655 -2524.33642305969 -0.000000000876 -2524.33642305988 -0.000000000187 -2524.33642306 15 0.7608 2.333536823333e+03 -1.179316856180e+04 3.976971778729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570035234 LenY= 1568632194 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. 0.7608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C H H H H N N N H H C C C C C C H H B H H C C C C C C H H H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 35 35 35 -0.00001 -0.00003 -0.00007 -0.00030 -0.00005 -0.00002 -0.00001 0.00005 -0.00000 0.00006 -0.00010 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.04190 0.01332 0.33720 0.01359 0.04306 -0.00631 0.00307 0.01052 0.01035 0.00291 0.00130 0.00000 0.00061 -0.00000 0.00000 -0.01217 -0.03111 -0.07867 -0.33277 -0.05183 -0.09912 -0.06198 0.22554 -0.00046 0.02043 -0.03311 0.00689 0.01533 -0.01269 0.00170 0.01788 -0.00021 0.02404 0.00030 0.00749 0.00094 -0.00051 -0.00589 0.01641 0.00745 47.10498 14.97851 379.07558 15.27899 48.41292 -7.09649 13.73581 47.02897 46.25802 12.99295 5.78944 0.00087 0.26590 -0.00031 0.00027 -0.00434 -0.01110 -0.02807 -0.11874 -0.01849 -0.03537 -0.02211 0.08048 -0.00016 0.00729 -0.01181 0.00246 0.00547 -0.00453 0.00061 0.00638 -0.00007 0.00858 0.00011 0.00267 0.00033 -0.00018 -0.00210 0.00586 0.00266 16.80823 5.34470 135.26359 5.45192 17.27494 -2.53220 4.90128 16.78111 16.50601 4.63621 2.06581 0.00031 0.09488 -0.00011 0.00010 -0.00406 -0.01038 -0.02624 -0.11100 -0.01729 -0.03306 -0.02067 0.07523 -0.00015 0.00682 -0.01104 0.00230 0.00511 -0.00423 0.00057 0.00596 -0.00007 0.00802 0.00010 0.00250 0.00031 -0.00017 -0.00196 0.00547 0.00248 15.71253 4.99629 126.44600 5.09652 16.14881 -2.36713 4.58177 15.68718 15.43001 4.33398 1.93115 0.00029 0.08870 -0.00010 0.00009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.001050 0.001040 0.000312 -0.000463 0.000272 -0.000048 0.000064 -0.001752 0.000152 0.000986 0.001044 0.001039 -0.001096 -0.000103 0.000714 0.000788 0.000416 0.000464 0.000299 0.000321 0.000395 0.000220 0.000582 0.000491 0.000277 0.043215 0.103808 0.680732 -0.001540 0.029322 0.031402 0.007258 0.000859 -0.008794 -0.003875 0.001509 0.000493 0.001837 0.000284 0.000215 -0.000832 -0.000697 -0.000339 -0.001521 -0.001732 -0.000153 0.000379 -0.003620 -0.001922 -0.001359 -0.000215 -0.000644 -0.001015 -0.000919 -0.000373 -0.000402 -0.000237 -0.000224 -0.000153 -0.000165 -0.000204 -0.000120 -0.000397 -0.000268 -0.000314 -0.036073 0.001325 -0.308759 0.096860 -0.024922 0.019410 -0.001548 0.011141 0.019978 0.008466 0.001258 0.000188 -0.001293 -0.000206 -0.000109 -0.000218 -0.000343 0.000027 0.001984 0.001459 0.000201 -0.000443 0.005371 0.001770 0.000373 -0.000829 -0.000395 0.002111 0.001022 -0.000341 -0.000386 -0.000179 -0.000240 -0.000146 -0.000155 -0.000190 -0.000100 -0.000185 -0.000222 0.000037 -0.007142 -0.105134 -0.371973 -0.095321 -0.004400 -0.050812 -0.005710 -0.012000 -0.011183 -0.004590 -0.002767 -0.000681 -0.000544 -0.000077 -0.000107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.000165 -0.000864 -0.001221 -0.001011 0.000122 -0.000668 -0.001969 -0.003106 0.000960 -0.000173 -0.000545 -0.000205 -0.000509 0.000063 -0.000064 -0.000011 -0.000037 0.000031 -0.000012 0.000003 0.000033 -0.000011 0.000415 0.000291 0.000307 -0.033791 0.045551 -0.563175 -0.031703 -0.040233 -0.003243 0.006118 0.016657 0.009032 -0.003256 -0.000060 0.001335 -0.000369 -0.000052 0.000009 0.001033 0.001320 0.001690 0.002505 0.002190 0.000852 0.001580 0.006079 0.002836 0.001860 0.000269 0.000635 0.001263 0.001197 0.000241 0.000040 0.000190 -0.000027 0.000094 0.000031 -0.000101 0.000086 0.000638 0.000352 0.000579 -0.013752 -0.013061 -0.245406 -0.019640 -0.013428 -0.009908 0.000125 0.002577 0.001861 -0.000945 -0.000522 0.000708 -0.001502 0.000245 0.000001 0.000078 -0.000656 -0.001128 -0.001619 0.000140 -0.000767 -0.001378 -0.004948 0.001309 -0.000279 -0.000154 -0.000116 -0.001384 0.000090 -0.000016 -0.000006 -0.000013 0.000003 -0.000000 -0.000002 -0.000006 -0.000003 0.000242 0.000123 0.000251 -0.003053 0.022107 0.083287 0.054104 -0.000329 0.018255 0.000408 0.003867 0.006972 0.003722 0.001053 0.000691 0.000355 -0.000027 -0.000001 -0.1752 0.9702 0.1672 -0.4601 -0.2309 0.8573 0.8704 0.0733 0.4868 -8.0E-4 -8.0E-4 0.0016 -0.114 -0.106 0.22 -0.041 -0.038 0.079 -0.038 -0.036 0.073 1 C 13 -0.2268 0.5892 0.7755 0.5602 0.7303 -0.3911 0.7967 -0.3457 0.4957 -0.0012 -0.001 0.0022 -0.165 -0.135 0.3 -0.059 -0.048 0.107 -0.055 -0.045 0.1 2 C 13 -0.6725 0.0115 0.74 0.3568 0.8811 0.3106 0.6484 -0.4729 0.5966 -0.0015 -0.0012 0.0028 -0.205 -0.165 0.37 -0.073 -0.059 0.132 -0.068 -0.055 0.123 3 C 13 0.1684 0.9484 0.2688 0.8481 -4.0E-4 -0.5298 0.5024 -0.3172 0.8044 -0.0022 -0.002 0.0042 -0.29 -0.272 0.562 -0.103 -0.097 0.2 -0.097 -0.091 0.187 4 C 13 -0.0511 0.9987 -0.0087 0.7928 0.0353 -0.6084 0.6073 0.038 0.7936 -0.0017 -0.0014 0.0031 -0.233 -0.188 0.422 -0.083 -0.067 0.15 -0.078 -0.063 0.141 5 C 13 0.7925 0.1091 -0.6 0.2374 0.851 0.4684 0.5617 -0.5137 0.6486 -8.0E-4 -8.0E-4 0.0015 -0.419 -0.406 0.825 -0.149 -0.145 0.294 -0.14 -0.136 0.275 6 H 1 0.7824 0.3793 -0.4939 0.1274 0.6788 0.7231 -0.6096 0.6287 -0.4828 -0.0019 -0.0015 0.0033 -1.007 -0.778 1.785 -0.359 -0.278 0.637 -0.336 -0.26 0.595 7 H 1 0.4164 0.8938 0.1665 0.7801 -0.2572 -0.5704 0.467 -0.3674 0.8043 -0.006 -0.0052 0.0112 -3.195 -2.76 5.955 -1.14 -0.985 2.125 -1.066 -0.921 1.986 8 H 1 -0.1023 0.9661 -0.237 0.8065 -0.0589 -0.5883 0.5824 0.2513 0.7731 -0.0023 -0.002 0.0043 -1.251 -1.06 2.311 -0.446 -0.378 0.825 -0.417 -0.354 0.771 9 H 1 -0.2112 0.9092 0.3589 -0.6163 -0.4088 0.6731 0.7587 -0.0791 0.6467 -0.0014 -0.0012 0.0026 -0.055 -0.045 0.1 -0.02 -0.016 0.036 -0.018 -0.015 0.033 10 N 14 -0.0951 0.1508 0.984 0.3655 0.9247 -0.1064 0.926 -0.3495 0.143 -9.0E-4 -4.0E-4 0.0013 -0.034 -0.016 0.05 -0.012 -0.006 0.018 -0.011 -0.005 0.017 11 N 14 -0.0914 0.8474 0.523 -0.3621 -0.5175 0.7753 0.9276 -0.1185 0.3542 -7.0E-4 -6.0E-4 0.0013 -0.027 -0.024 0.05 -0.01 -0.008 0.018 -0.009 -0.008 0.017 12 N 14 0.6693 0.7414 0.0492 0.6753 -0.5793 -0.4566 0.31 -0.3388 0.8883 -0.0016 -0.0015 0.0031 -0.836 -0.807 1.643 -0.298 -0.288 0.586 -0.279 -0.269 0.548 13 H 1 -0.0902 0.9959 0.0095 0.8395 0.0812 -0.5372 0.5358 0.0405 0.8434 -9.0E-4 -9.0E-4 0.0018 -0.493 -0.46 0.953 -0.176 -0.164 0.34 -0.164 -0.154 0.318 14 H 1 -0.2022 0.1483 0.9681 0.0871 0.9873 -0.1331 0.9755 -0.0574 0.2125 -4.0E-4 -4.0E-4 8.0E-4 -0.053 -0.051 0.103 -0.019 -0.018 0.037 -0.018 -0.017 0.034 15 C 13 -0.0013 0.9513 0.3083 -0.0354 -0.3082 0.9507 0.9994 -0.0097 0.0341 -4.0E-4 -4.0E-4 8.0E-4 -0.054 -0.052 0.106 -0.019 -0.018 0.038 -0.018 -0.017 0.035 16 C 13 -0.0522 0.9309 0.3615 -0.2805 -0.3611 0.8894 0.9584 -0.055 0.28 -2.0E-4 -2.0E-4 5.0E-4 -0.032 -0.031 0.064 -0.011 -0.011 0.023 -0.011 -0.01 0.021 17 C 13 0.0483 -0.2497 0.9671 -0.033 0.9673 0.2514 0.9983 0.0441 -0.0385 -2.0E-4 -2.0E-4 5.0E-4 -0.032 -0.03 0.063 -0.012 -0.011 0.022 -0.011 -0.01 0.021 18 C 13 -0.2003 -0.152 0.9679 -0.0054 0.988 0.1541 0.9797 -0.0256 0.1987 -2.0E-4 -2.0E-4 3.0E-4 -0.022 -0.02 0.043 -0.008 -0.007 0.015 -0.007 -0.007 0.014 19 C 13 -0.0219 0.9648 0.262 -0.0619 -0.2629 0.9628 0.9978 0.0048 0.0654 -2.0E-4 -2.0E-4 3.0E-4 -0.022 -0.021 0.043 -0.008 -0.008 0.015 -0.007 -0.007 0.014 20 C 13 0.147 0.2479 0.9576 -0.093 0.9673 -0.2361 0.9848 0.0543 -0.1652 -2.0E-4 -2.0E-4 4.0E-4 -0.111 -0.11 0.221 -0.039 -0.039 0.079 -0.037 -0.037 0.074 21 H 1 -0.247 -0.1025 0.9636 0.0062 0.9942 0.1073 0.969 -0.0325 0.245 -1.0E-4 -1.0E-4 2.0E-4 -0.065 -0.064 0.129 -0.023 -0.023 0.046 -0.022 -0.021 0.043 22 H 1 0.0473 0.7968 -0.6024 -0.5587 0.521 0.6453 0.828 0.3061 0.4698 -6.0E-4 -5.0E-4 0.0011 -0.095 -0.093 0.188 -0.034 -0.033 0.067 -0.032 -0.031 0.063 23 B 11 0.0471 0.7106 -0.702 -0.4687 0.6364 0.6127 0.8821 0.3002 0.3631 -4.0E-4 -4.0E-4 7.0E-4 -0.198 -0.194 0.392 -0.071 -0.069 0.14 -0.066 -0.065 0.131 24 H 1 -0.1944 0.9462 -0.2585 -0.6486 0.0737 0.7575 0.7359 0.3149 0.5994 -4.0E-4 -4.0E-4 9.0E-4 -0.238 -0.232 0.47 -0.085 -0.083 0.168 -0.079 -0.077 0.157 25 H 1 0.3589 0.9157 0.1807 0.1064 -0.2325 0.9668 0.9273 -0.3278 -0.1808 -0.0499 -0.0079 0.0578 -6.699 -1.063 7.762 -2.39 -0.379 2.77 -2.234 -0.355 2.589 26 C 13 0.1075 -0.232 0.9667 -0.3357 0.9068 0.255 0.9358 0.3519 -0.0196 -0.1119 -0.0093 0.1212 -15.015 -1.251 16.266 -5.358 -0.446 5.804 -5.008 -0.417 5.426 27 C 13 0.4322 0.8866 0.1645 0.0994 -0.2282 0.9685 0.8963 -0.4023 -0.1868 -0.5679 -0.4168 0.9847 -76.202 -55.93 132.132 -27.191 -19.957 47.148 -25.418 -18.656 44.074 28 C 13 0.1054 -0.2358 0.9661 0.9543 0.297 -0.0316 -0.2795 0.9253 0.2563 -0.1107 -0.0108 0.1214 -14.85 -1.443 16.294 -5.299 -0.515 5.814 -4.954 -0.481 5.435 29 C 13 0.4802 0.863 0.1567 0.1031 -0.2329 0.967 0.8711 -0.4482 -0.2008 -0.0474 -0.0058 0.0531 -6.356 -0.772 7.128 -2.268 -0.275 2.543 -2.12 -0.257 2.378 30 C 13 0.101 -0.2295 0.9681 0.4389 0.8835 0.1636 0.8928 -0.4084 -0.19 -0.0562 0.0212 0.035 -7.538 2.842 4.696 -2.69 1.014 1.676 -2.514 0.948 1.566 31 C 13 0.1047 -0.2431 0.9643 -0.4445 0.856 0.2641 0.8896 0.4563 0.0184 -0.0058 -0.0046 0.0104 -3.094 -2.454 5.548 -1.104 -0.876 1.98 -1.032 -0.818 1.851 32 H 1 0.0704 -0.2079 0.9756 0.8056 -0.5649 -0.1785 0.5883 0.7985 0.1278 -0.0126 -0.0114 0.024 -6.743 -6.078 12.822 -2.406 -2.169 4.575 -2.249 -2.028 4.277 33 H 1 0.0476 -0.2211 0.9741 0.9616 -0.2537 -0.1046 0.2703 0.9417 0.2006 -0.0127 -0.0114 0.0241 -6.763 -6.072 12.835 -2.413 -2.167 4.58 -2.256 -2.025 4.281 34 H 1 0.0834 -0.2371 0.9679 0.9689 0.2465 -0.0231 -0.2331 0.9397 0.2503 -0.0056 -0.0047 0.0103 -2.979 -2.498 5.477 -1.063 -0.891 1.954 -0.994 -0.833 1.827 35 H 1 0.1069 -0.2331 0.9666 0.6582 0.7452 0.107 0.7452 -0.6248 -0.2331 -0.0031 0.0014 0.0017 -1.643 0.724 0.919 -0.586 0.258 0.328 -0.548 0.241 0.307 36 H 1 0.1564 -0.599 0.7853 0.6988 -0.4948 -0.5165 0.698 0.6296 0.3412 -0.0011 -0.001 0.002 -0.115 -0.105 0.22 -0.041 -0.037 0.078 -0.038 -0.035 0.073 37 I 127 -0.1808 0.7859 -0.5914 0.416 0.606 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3.78987 3.79647 3.80944 3.82022 3.82603 3.82881 3.83560 3.83781 3.83896 3.84833 3.85174 3.85729 3.86773 3.88082 3.88508 3.88750 3.89937 3.90672 3.91339 3.91895 3.92883 3.93221 3.93604 3.94147 3.95063 3.95122 3.96541 3.97106 3.97888 3.98757 3.99319 4.00252 4.00812 4.02115 4.04793 4.05151 4.06508 4.06727 4.07229 4.08375 4.10003 4.11115 4.11558 4.12256 4.12835 4.13804 4.14420 4.14772 4.15278 4.15561 4.17105 4.17722 4.18016 4.18654 4.19312 4.20051 4.20933 4.21336 4.21514 4.23275 4.23721 4.24988 4.25746 4.26009 4.26531 4.27154 4.27664 4.28171 4.29086 4.29468 4.29678 4.30505 4.31278 4.31918 4.32889 4.33952 4.34725 4.35193 4.35568 4.36251 4.36886 4.37402 4.37906 4.38629 4.39155 4.39411 4.39934 4.40786 4.41298 4.42572 4.43375 4.43948 4.44586 4.45409 4.46404 4.47882 4.48474 4.49432 4.51212 4.51942 4.52631 4.53885 4.55530 4.57681 4.58160 4.59089 4.60596 4.62383 4.62667 4.63268 4.64890 4.65935 4.67994 4.70372 4.70569 4.70871 4.72127 4.73855 4.74714 4.75752 4.77071 4.77169 4.78417 4.79821 4.80096 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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) GINC-NODO02 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2524.3364231 S2=0.760796 S2-1=0. S2A=0.750065 RMSD=7.160e-09 Dipole=1.1327805,2.4451277,0.6697609 Quadrupole=-4.4762081,5.8566441,-1.3804359,-13.7917549,-3.0788459,3.6166618 PG=C01 [X(C17H15B1Cl3I1N3)] 0 0.2071305835 -0.2275430817 1.2871304859 0 0.6228256534 1.934690327 1.1301909856 0 0.0523050698 3.3089563823 1.2105063181 0 -1.4712237992 3.028839295 1.1276598297 0 -1.682024116 1.5405311939 1.4999846615 0 0.3456278092 3.7716309568 2.1659290221 0 0.4093407918 3.9528517079 0.3974875641 0 -1.8142356512 3.1963418471 0.0981804087 0 -2.3846591052 1.0172959416 0.837148704 0 -0.3459830351 0.9944267696 1.3227730859 0 1.7846677288 1.386530425 0.9628859699 0 1.5065157079 0.0492099842 1.0571507449 0 -2.0491673046 3.6926361482 1.782325056 0 -2.0014022836 1.3870774678 2.5410837442 0 2.5575258206 -0.8979410608 0.9863000417 0 2.9826341637 -1.4082730897 -0.2437179972 0 3.1834218649 -1.3418033996 2.1564286032 0 4.0115941285 -2.3423619115 -0.3131170024 0 4.2125385913 -2.2754700653 2.108839344 0 4.6140732968 -2.7659574813 0.8684277946 0 4.3315273242 -2.7361271597 -1.2768386795 0 4.6885644322 -2.6174268219 3.0267611864 0 -0.4772207798 -1.6467425068 1.5387151667 0 0.3559407115 -2.5272538922 1.5773883343 0 -1.1866148034 -1.5660409427 2.5241047488 0 -0.71134198 1.3230209002 -2.015829153 0 -2.0758757599 1.5832886114 -2.2088035327 0 -2.417069621 2.881999493 -2.5162692281 0 -1.5376393164 3.9361352374 -2.6470819926 0 -0.1785343153 3.6495337133 -2.4512175955 0 0.2272565613 2.3496130392 -2.1386405298 0 -0.3983695299 0.30554227 -1.7663716646 0 -2.8085988426 0.7779558531 -2.1091864318 0 -1.8697078845 4.9470693704 -2.8963884181 0 0.5627803553 4.4470217112 -2.5505574008 0 1.285461475 2.1294616984 -1.9813068226 0 -1.8454545051 -2.034359388 -0.2547773129 0 2.2242285533 -0.8817690735 -1.7044020291 0 2.663201705 -0.7275926843 3.6867293729 0 5.8950891346 -3.930939605 0.7945986173