Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 10-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 86 87 416 (5D, 7F) def2SVP 126 126 C1[X(C16H24BINS)] C1[X(C16H24BINS)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 375.9583699999999 0 2 AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:.9998,.5971,1.4275;1.8918,1.2269,1.966;.3597,-.1248,2.1662;.0393,1.5901,.6259;-1.6757,2.4465,-.5412;-.7159,3.4066,-.4679;.3175,2.8528,.2584;-2.5495,-1.3707,.0214;-1.8386,-2.1288,1.0973;-2.1733,-3.1865,1.1123;-.7493,-2.137,.9375;-2.0418,-1.7155,2.0974;-3.9644,-.9445,.2657;-4.3009,-.1836,-.4574;-4.6596,-1.8029,.1615;-4.1058,-.5495,1.2844;-2.0903,-1.5593,-1.3911;-.9914,-1.5232,-1.4653;-2.4055,-2.5502,-1.7773;-2.517,-.8046,-2.0714;1.9502,-.7233,-.1962;-1.1898,1.3559,.1439;-3.0615,2.4566,-1.2129;-3.3247,3.4606,-1.4726;-3.0336,1.855,-2.0973;-3.7891,2.061,-.5353;-.6743,4.8415,-1.0255;-.755,4.8122,-2.092;-1.4892,5.405,-.6215;.2504,5.3044,-.7504;1.6012,3.4907,.5843;2.0105,3.0394,1.4639;2.2808,3.3619,-.232;1.3785,4.9938,.8347;.6939,5.4174,1.9736;1.8615,5.9321,-.0783;.4929,6.7792,2.2007;.3134,4.6782,2.6934;1.6602,7.2935,.1487;2.4013,5.5978,-.9762;.9762,7.7171,1.2884;-.0465,7.113,3.0989;2.0407,8.0332,-.5707;.8177,8.7905,1.4672; /usr/local/CompChem/Gaussian/g16/g16 Output=37_tBuI_p.log chk=37_tBuI_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 11 1 1 12 12 12 14 12 12 1 1 1 12 1 1 1 12 1 1 1 127 32 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 2 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 9 13 13 13 14 17 17 17 23 23 23 27 27 27 31 31 31 34 34 35 35 36 36 37 37 39 39 41 2 3 4 21 7 22 6 22 23 7 27 31 9 13 17 10 11 12 14 15 16 26 18 19 20 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 42 41 43 44 1.2175 1.2151 1.5973 2.2985 1.3442 1.3408 1.3595 1.3766 1.54 1.3792 1.54 1.47 1.4958 1.4978 1.4972 1.1096 1.101 1.1011 1.1024 1.1095 1.1017 2.3036 1.102 1.1092 1.102 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.54 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 7 6 6 22 5 5 7 4 4 6 9 9 13 8 8 8 10 10 11 8 8 8 14 14 15 13 8 8 8 18 18 19 4 5 5 5 24 24 25 14 6 6 6 28 28 29 7 7 7 32 32 33 31 31 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 17 17 17 17 17 17 22 23 23 23 23 23 23 26 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 3 4 21 4 21 21 7 22 22 22 23 23 7 27 27 6 31 31 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 26 18 19 20 19 20 20 5 24 25 26 25 26 26 23 28 29 30 29 30 30 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 115.1102 109.9342 107.8629 110.9545 107.8169 104.5529 126.6364 128.5408 104.8043 106.4669 130.8583 122.6739 105.8902 131.1152 122.9938 111.4755 121.8525 126.6428 118.4107 117.9691 118.6515 110.4583 111.6905 112.052 107.0525 106.8509 108.4914 112.1962 110.883 111.9729 106.3285 108.6532 106.4882 128.8276 111.4204 110.724 112.1722 106.8123 108.7864 106.6691 111.3519 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 122.1888 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 120.0128 119.993 119.9942 120.0086 120.0105 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 21 21 1 1 22 22 1 7 22 22 23 23 6 23 6 6 6 22 22 22 5 5 27 27 5 5 5 7 7 7 4 4 4 6 6 6 13 13 13 17 17 17 9 9 9 17 17 17 9 9 9 13 13 13 8 15 16 13 5 24 25 7 7 32 32 33 33 31 31 36 36 31 31 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 43 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 14 23 23 23 31 31 31 31 31 31 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 4 4 4 4 4 4 7 7 7 7 22 22 6 6 6 6 22 22 23 23 23 23 23 23 7 7 7 7 27 27 27 27 27 27 31 31 31 31 31 31 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 26 26 26 26 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 41 7 22 7 22 7 22 6 31 6 31 5 5 7 27 7 27 4 4 24 25 26 24 25 26 4 31 4 31 28 29 30 28 29 30 32 33 34 32 33 34 10 11 12 10 11 12 14 15 16 14 15 16 18 19 20 18 19 20 26 26 26 23 14 14 14 35 36 35 36 35 36 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 44 17.3313 -164.4764 145.8127 -35.9951 -98.216 79.9762 177.5728 -0.583 -0.9647 -179.1206 -177.4117 1.0879 0.1901 -179.5049 179.8509 0.1559 -0.8159 179.4889 -13.2826 106.7174 -133.2826 166.331 -73.669 46.331 0.489 178.5367 -179.785 -1.7373 -60.8896 59.1104 179.1104 119.4602 -120.5398 -0.5398 -26.3431 93.6569 -146.3431 155.7958 -84.2042 35.7958 77.2302 -163.7426 -41.778 -77.5229 41.5043 163.4689 165.095 -76.1764 42.6073 -40.3259 78.4027 -162.8137 -45.126 73.5999 -167.3638 160.1827 -81.0914 37.9449 -75.9593 162.6612 48.3911 101.2805 -90.0902 149.9098 29.9097 69.7518 -110.2295 -50.2481 129.7706 -170.2482 9.7705 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.0311 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 437 A 416 A 722 437 1979.0023414621 44 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 73 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00078 0.00158 0.00216 0.00250 0.00356 0.00601 0.00679 0.00833 0.00846 0.01216 0.01365 0.01484 0.01813 0.02053 0.02149 0.02153 0.02155 0.02155 0.02156 0.02157 0.02161 0.02168 0.02275 0.02551 0.03372 0.03908 0.05492 0.05588 0.06049 0.06305 0.06386 0.06562 0.06795 0.06912 0.06967 0.07056 0.07109 0.07195 0.07901 0.08537 0.09046 0.09959 0.10295 0.11331 0.11685 0.13529 0.13828 0.14452 0.14612 0.15411 0.15688 0.15753 0.15861 0.15928 0.15949 0.15984 0.15992 0.16000 0.16001 0.16021 0.16068 0.16091 0.16134 0.16245 0.17568 0.19219 0.21690 0.21916 0.22002 0.22201 0.23068 0.23343 0.23429 0.23592 0.23629 0.24285 0.24810 0.25183 0.25842 0.27971 0.28708 0.29146 0.29650 0.30167 0.32177 0.32475 0.32614 0.32669 0.32907 0.33064 0.33174 0.33284 0.33512 0.33561 0.33636 0.33711 0.33719 0.33727 0.33732 0.33746 0.33875 0.35332 0.36179 0.36920 0.37156 0.37198 0.37277 0.37333 0.37361 0.37764 0.38255 0.41363 0.42083 0.42425 0.43185 0.45542 0.46422 0.46466 0.46481 0.48281 0.52769 0.59735 0.63877 1.34553 1.85468 -3.08969053e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.29960 2.29405 3.03027 4.34629 2.52410 3.21124 2.57103 3.28341 2.82374 2.64315 2.81932 2.76843 2.82140 2.82408 2.82272 2.09786 2.08205 2.08358 2.08196 2.09785 2.08544 8.13453 2.08341 2.09805 2.08625 2.07880 2.07358 2.08083 2.07024 2.07863 2.07766 2.07450 2.07396 2.85575 2.64283 2.64046 2.63219 2.06491 2.63464 2.06660 2.63598 2.06353 2.63341 2.06367 2.06356 1.99998 1.94008 1.87490 1.92350 1.87478 1.84183 2.24917 2.12567 1.90805 1.91100 2.25857 2.11331 1.95253 2.23283 2.09778 2.02779 2.12549 2.12975 2.06380 2.06738 2.08411 1.94374 1.95348 1.95090 1.85665 1.85724 1.89675 1.95991 1.94956 1.94786 1.85922 1.88881 1.85278 0.84447 1.94689 1.94907 1.95617 1.85270 1.90378 1.84976 1.62537 1.94414 1.93613 1.93743 1.88149 1.88084 1.88122 1.53691 1.92655 1.94034 1.93587 1.89558 1.87654 1.88709 1.86357 1.88578 1.96851 1.86439 1.93961 1.93719 2.10888 2.09482 2.07925 2.10008 2.09135 2.09172 2.10439 2.08859 2.09020 2.09881 2.08828 2.09608 2.09451 2.09102 2.09765 2.08932 2.09690 2.09696 0.70252 -2.41050 2.93945 -0.17357 -1.32476 1.84541 -3.12261 0.00003 -0.00675 3.11589 3.12535 0.00733 0.00359 -3.12777 -3.11136 0.04046 -0.00630 3.11126 -2.22609 -0.13011 1.96106 0.94483 3.04080 -1.15121 0.00205 -3.12054 3.13430 0.01172 -0.07155 2.03325 -2.14960 3.08103 -1.09736 1.00298 0.29553 2.29549 -1.83983 -2.86613 -0.86617 1.28170 1.37122 -2.83608 -0.70369 -1.38102 0.69486 2.82725 2.94981 -1.24583 0.82529 -0.58495 1.50259 -2.70946 -0.70404 1.36602 -2.84460 2.83151 -1.38161 0.69095 -1.70497 2.43874 0.45289 2.63084 -1.20210 2.94781 0.92151 0.78785 -2.37754 -1.30421 1.81359 2.90681 -0.25857 3.12154 -0.01016 0.00353 -3.12818 -3.11660 0.02646 0.00161 -3.13852 -0.00454 -3.13962 3.12716 -0.00791 -0.00575 3.14049 3.13438 -0.00257 0.00038 -3.14032 3.13543 -0.00528 0.00473 -3.13775 -3.14153 -0.00082 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00010 -0.00012 0.00009 0.00011 0.00008 0.00014 0.00016 0.00013 0.00008 0.00010 0.00007 0.00003 0.00005 0.00003 -0.00007 -0.00009 -0.00007 -0.00004 -0.00006 -0.00005 -0.00003 -0.00009 -0.00011 -0.00011 -0.00012 -0.00010 -0.00012 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00018 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00004 -0.00000 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00009 -0.00011 -0.00008 -0.00011 -0.00013 -0.00011 -0.00003 -0.00005 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00007 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00027 0.00029 0.00027 0.00033 0.00035 0.00033 -0.00006 -0.00007 -0.00007 -0.00011 -0.00012 -0.00012 -0.00028 -0.00030 -0.00029 -0.00008 0.00003 0.00004 0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00006 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.29960 2.29405 3.03027 4.34631 2.52410 3.21124 2.57104 3.28340 2.82375 2.64316 2.81933 2.76843 2.82139 2.82408 2.82272 2.09786 2.08205 2.08358 2.08196 2.09785 2.08544 8.13416 2.08342 2.09805 2.08625 2.07880 2.07358 2.08083 2.07024 2.07863 2.07766 2.07450 2.07397 2.85576 2.64283 2.64046 2.63219 2.06491 2.63464 2.06660 2.63598 2.06353 2.63341 2.06367 2.06356 2.00000 1.94010 1.87489 1.92350 1.87476 1.84181 2.24918 2.12567 1.90805 1.91100 2.25857 2.11332 1.95253 2.23283 2.09778 2.02779 2.12549 2.12975 2.06379 2.06739 2.08413 1.94374 1.95348 1.95090 1.85666 1.85722 1.89675 1.95993 1.94956 1.94785 1.85922 1.88881 1.85276 0.84429 1.94690 1.94908 1.95618 1.85268 1.90378 1.84976 1.62537 1.94413 1.93613 1.93746 1.88147 1.88083 1.88123 1.53698 1.92656 1.94034 1.93587 1.89557 1.87653 1.88709 1.86356 1.88578 1.96851 1.86439 1.93962 1.93719 2.10889 2.09482 2.07924 2.10008 2.09135 2.09172 2.10439 2.08859 2.09020 2.09881 2.08828 2.09608 2.09451 2.09102 2.09765 2.08932 2.09690 2.09696 0.70250 -2.41055 2.93947 -0.17358 -1.32477 1.84537 -3.12261 0.00004 -0.00672 3.11593 3.12537 0.00732 0.00362 -3.12779 -3.11135 0.04042 -0.00631 3.11126 -2.22618 -0.13022 1.96098 0.94472 3.04067 -1.15131 0.00201 -3.12059 3.13432 0.01172 -0.07157 2.03323 -2.14961 3.08095 -1.09744 1.00291 0.29545 2.29541 -1.83991 -2.86620 -0.86623 1.28164 1.37124 -2.83604 -0.70365 -1.38106 0.69484 2.82723 2.95008 -1.24554 0.82556 -0.58461 1.50295 -2.70913 -0.70410 1.36595 -2.84467 2.83140 -1.38174 0.69083 -1.70525 2.43844 0.45261 2.63075 -1.20207 2.94785 0.92157 0.78779 -2.37758 -1.30426 1.81356 2.90675 -0.25861 3.12156 -0.01016 0.00353 -3.12819 -3.11662 0.02644 0.00160 -3.13852 -0.00454 -3.13962 3.12718 -0.00790 -0.00575 3.14050 3.13437 -0.00257 0.00038 -3.14032 3.13543 -0.00527 0.00473 -3.13775 -3.14153 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000929 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.985558e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 9 13 13 13 14 17 17 17 23 23 23 27 27 27 31 31 31 34 34 35 35 36 36 37 37 39 39 41 2 3 4 21 7 22 6 22 23 7 27 31 9 13 17 10 11 12 14 15 16 26 18 19 20 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 42 41 43 44 1.2169 1.214 1.6035 2.3 1.3357 1.6993 1.3605 1.7375 1.4943 1.3987 1.4919 1.465 1.493 1.4944 1.4937 1.1101 1.1018 1.1026 1.1017 1.1101 1.1036 4.3046 1.1025 1.1102 1.104 1.1001 1.0973 1.1011 1.0955 1.1 1.0994 1.0978 1.0975 1.5112 1.3985 1.3973 1.3929 1.0927 1.3942 1.0936 1.3949 1.092 1.3935 1.092 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 7 6 6 22 5 5 7 4 4 6 9 9 13 8 8 8 10 10 11 8 8 8 14 14 15 13 8 8 8 18 18 19 4 5 5 5 24 24 25 14 6 6 6 28 28 29 7 7 7 32 32 33 31 31 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 17 17 17 17 17 17 22 23 23 23 23 23 23 26 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 3 4 21 4 21 21 7 22 22 22 23 23 7 27 27 6 31 31 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 26 18 19 20 19 20 20 5 24 25 26 25 26 26 23 28 29 30 29 30 30 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 114.5906 111.1583 107.4237 110.2085 107.4169 105.5294 128.868 121.7922 109.3234 109.4923 129.4067 121.0837 111.872 127.9318 120.1937 116.1836 121.7817 122.0255 118.2473 118.4521 119.4105 111.368 111.9263 111.7782 106.378 106.4119 108.6757 112.2946 111.7014 111.6042 106.5254 108.221 106.1563 48.3844 111.5486 111.6737 112.0805 106.1519 109.0785 105.9835 93.1267 111.3912 110.9319 111.0066 107.8012 107.7643 107.7861 88.0586 110.3835 111.1732 110.9173 108.6086 107.5177 108.1221 106.7744 108.0474 112.7874 106.8218 111.1315 110.9929 120.8301 120.0241 119.132 120.3255 119.8254 119.8467 120.5727 119.6674 119.7598 120.2528 119.6497 120.0965 120.0065 119.8066 120.1864 119.7094 120.1435 120.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 21 21 1 1 22 22 1 7 22 22 23 23 6 23 6 6 6 22 22 22 5 5 27 27 5 5 5 7 7 7 4 4 4 6 6 6 13 13 13 17 17 17 9 9 9 17 17 17 9 9 9 13 13 13 8 15 16 13 5 24 25 7 7 32 32 33 33 31 31 36 36 31 31 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 14 23 23 23 31 31 31 31 31 31 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 4 4 4 4 4 4 7 7 7 7 22 22 6 6 6 6 22 22 23 23 23 23 23 23 7 7 7 7 27 27 27 27 27 27 31 31 31 31 31 31 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 26 26 26 26 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 7 22 7 22 7 22 6 31 6 31 5 5 7 27 7 27 4 4 24 25 26 24 25 26 4 31 4 31 28 29 30 28 29 30 32 33 34 32 33 34 10 11 12 10 11 12 14 15 16 14 15 16 18 19 20 18 19 20 26 26 26 23 14 14 14 35 36 35 36 35 36 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 40.2515 -138.1114 168.4179 -9.945 -75.9031 105.734 -178.9121 0.0016 -0.3866 178.5271 179.0692 0.4199 0.2059 -179.2079 -178.2678 2.3184 -0.3609 178.2621 -127.5453 -7.4549 112.3606 54.1348 174.2252 -65.9593 0.1173 -178.7936 179.5823 0.6715 -4.0995 116.4966 -123.163 176.5299 -62.874 57.4664 16.9324 131.522 -105.4142 -164.2174 -49.6278 73.436 78.5651 -162.4953 -40.3185 -79.1268 39.8128 161.9895 169.0117 -71.3811 47.2859 -33.5149 86.0923 -155.2407 -40.3387 78.267 -162.9837 162.2339 -79.1605 39.5888 -97.6878 139.7295 25.9487 150.7358 -68.8752 168.8971 52.7988 45.1402 -136.2227 -74.7259 103.9112 166.5479 -14.8151 178.8512 -0.5822 0.2022 -179.2313 -178.5681 1.5159 0.0921 -179.8239 -0.2601 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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 1 Grimme-D2 -0.0398340794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9583699999999 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5.066839 4.402225 4.378537 2.999757 2.466540 4.034735 3.250189 3.033249 3.408027 4.021633 2.435581 5.808956 4.587439 3.994272 4.924659 3.625080 4.465653 1.099449 1.770326 1.780740 0.000000 3.113554 2.949191 4.267927 2.447750 3.669861 2.505151 1.464990 4.126213 4.694939 5.664646 4.231482 5.103557 5.053703 4.928733 6.052478 5.339551 3.701385 3.132791 4.700627 3.507756 3.844280 3.904059 5.059618 5.716033 5.231359 5.639385 2.926323 4.006895 2.933524 2.866661 0.000000 2.571152 2.279696 3.783082 2.507451 4.341525 3.358269 2.068719 4.530142 4.892426 5.764775 4.220949 5.417196 5.670642 5.657688 6.589054 6.034483 3.930273 3.098023 4.799096 3.919613 3.019682 4.165396 5.800518 6.424159 6.109145 6.285430 3.973206 5.035361 4.030248 3.833061 1.097778 0.000000 3.959300 3.917524 5.122008 3.200221 3.980795 2.716211 2.084923 3.569241 4.427534 5.320186 4.140749 4.970551 4.415563 4.160848 5.358603 4.878380 2.916777 2.534183 3.879292 2.519549 4.180121 4.491912 5.234761 6.042798 5.259819 5.709893 2.717393 3.764991 2.874968 2.255116 1.097494 1.762652 0.000000 3.981934 3.443375 5.039773 3.413881 4.368025 3.193853 2.478881 5.422159 6.079509 7.090413 5.674324 6.365593 6.123233 5.820108 7.171323 6.305885 5.034473 4.575127 6.032156 4.622906 5.116280 4.739686 5.642862 6.137128 5.668786 6.425331 3.265914 4.304063 2.732437 3.436434 1.511197 2.164479 2.162534 0.000000 3.921125 3.236257 4.754478 3.510981 4.536448 3.656188 2.965150 6.361353 6.803759 7.858657 6.320116 6.926107 7.059108 6.851293 8.142086 7.067173 6.171247 5.650623 7.205568 5.876896 5.570954 4.666735 5.769835 6.020054 5.903015 6.657266 3.997353 4.910828 3.373756 4.467437 2.530975 2.954067 3.428668 1.398523 0.000000 5.305639 4.711524 6.402120 4.733311 5.393514 4.111657 3.655582 6.007381 6.912436 7.873880 6.631225 7.271004 6.525856 6.000204 7.527585 6.812774 5.440290 5.136870 6.347978 4.772184 6.161364 6.010633 6.525392 7.081047 6.344215 7.313567 3.678064 4.638312 2.944913 3.631785 2.519755 3.146338 2.625835 1.397269 2.410569 0.000000 5.204400 4.402217 5.940378 4.861665 5.652552 4.809022 4.307919 7.613719 8.133897 9.199576 7.694434 8.215164 8.185126 7.867759 9.277988 8.155973 7.405135 6.940202 8.431064 6.993069 6.891848 5.883164 6.731897 6.867078 6.746934 7.703510 4.904519 5.707997 4.056733 5.418784 3.810801 4.231324 4.577612 2.421394 1.392894 2.782098 0.000000 3.163148 2.567817 3.827874 2.864829 4.135904 3.530164 2.728907 6.297335 6.499856 7.552282 5.926120 6.537903 7.092860 7.051892 8.166697 7.014944 6.257398 5.658873 7.299303 6.150567 5.108225 3.926245 5.411868 5.555785 5.736689 6.261162 4.253885 5.115167 3.842416 4.821313 2.738904 2.983895 3.784735 2.161009 1.092701 3.402660 2.156179 0.000000 6.314844 5.577686 7.327339 5.809233 6.366024 5.168913 4.813060 7.324396 8.228552 9.215849 7.954893 8.512031 7.734599 7.143760 8.748118 7.941712 6.810875 6.530938 7.713445 6.097304 7.377816 7.001027 7.395365 7.819535 7.142296 8.282632 4.654051 5.481717 3.714620 4.758817 3.806212 4.368957 4.014726 2.424422 2.787314 1.394192 2.411320 3.879948 0.000000 5.731156 5.252099 6.892798 5.116840 5.674824 4.324199 3.946253 5.633570 6.694510 7.573972 6.500312 7.167485 6.101316 5.481704 7.023975 6.537508 4.892006 4.700180 5.697044 4.092773 6.205359 6.401476 6.762492 7.452416 6.511004 7.444238 3.690074 4.623896 3.136041 3.325989 2.718570 3.319493 2.370526 2.158930 3.402670 1.093599 3.875686 4.307375 2.157158 0.000000 6.275296 5.452814 7.132599 5.864202 6.478390 5.462901 5.077949 8.038865 8.771453 9.813074 8.422521 8.932992 8.488701 8.000542 9.553648 8.552528 7.684479 7.320442 8.656903 7.090883 7.697562 6.948092 7.487696 7.723442 7.324567 8.458166 5.189813 5.965609 4.206697 5.545380 4.312789 4.808741 4.814287 2.801805 2.417372 2.414326 1.394903 3.405987 1.393541 3.403879 0.000000 5.552876 4.737717 6.099797 5.319846 6.105350 5.456749 4.979330 8.411019 8.806012 9.883253 8.327485 8.797900 8.987767 8.733991 10.090872 8.866657 8.302410 7.803472 9.345977 7.959889 7.442416 6.180392 7.113444 7.084815 7.198052 8.114289 5.693033 6.415333 4.873069 6.319289 4.683093 5.023426 5.538743 3.408008 2.153470 3.874058 1.091975 2.476917 3.402621 4.967651 2.160048 0.000000 7.326913 6.588784 8.371313 6.807713 7.248843 6.012654 5.744694 7.935608 8.958907 9.907532 8.751581 9.285203 8.240191 7.536733 9.202624 8.507788 7.334959 7.142847 8.161648 6.509728 8.232789 7.993183 8.202411 8.666977 7.845415 9.072355 5.299916 6.047772 4.354233 5.281250 4.675257 5.229603 4.692686 3.411086 3.879351 2.156376 3.403516 4.971983 1.092050 2.479847 2.159841 4.308177 0.000000 7.266015 6.399187 8.065183 6.891693 7.425153 6.461021 6.139090 9.088546 9.837026 10.884927 9.501890 9.967486 9.475137 8.944517 10.538069 9.507981 8.743120 8.400682 9.706961 8.111948 8.740476 7.910572 8.351386 8.512163 8.140896 9.357948 6.125551 6.817976 5.092329 6.510351 5.404764 5.879102 5.885744 3.893795 3.407052 3.405110 2.160560 4.306828 2.159374 4.306129 1.091991 2.490850 2.491061 0.000000 C16H24BINS(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9583699999999 AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:-.6591,-1.823,1.4117;.2853,-2.5533,1.176;-1.1876,-2.0121,2.488;-.2498,-.2801,1.259;.0739,2.1775,1.5491;.7287,1.6714,.4693;.5277,.2935,.3367;-1.7399,2.3585,-1.5012;-2.7899,2.0537,-.4844;-3.8075,2.2489,-.8828;-2.7731,.9949,-.1803;-2.682,2.6813,.4157;-1.3632,3.7877,-1.7224;-.4576,3.8903,-2.3413;-2.1672,4.3481,-2.2439;-1.1907,4.3148,-.7683;-1.4796,1.3563,-2.5777;-1.5043,.3259,-2.1863;-2.2501,1.4021,-3.3757;-.5115,1.5285,-3.0797;-2.2449,-2.2027,-.2103;-.7705,.8982,2.3672;-.009,3.589,2.0324;.27,3.6669,3.0936;.6642,4.2396,1.4599;-1.0311,3.984,1.9239;1.5893,2.4014,-.5066;1.5861,3.4752,-.2894;2.6272,2.0389,-.4698;1.2174,2.2702,-1.5328;1.1527,-.483,-.7369;.62,-1.4416,-.7859;.9629,.0347,-1.6858;2.6336,-.693,-.5215;3.129,-1.0743,.7295;3.5244,-.5342,-1.5862;4.4934,-1.2882,.9103;2.441,-1.214,1.5669;4.8895,-.7541,-1.4076;3.1469,-.2335,-2.5676;5.3772,-1.129,-.1571;4.868,-1.5874,1.8914;5.5744,-.6273,-2.2486;6.4464,-1.2983,-.0137; 0.2389993 0.1722269 0.1327447 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= 432 432 432 432 432 MxSgAt= 44 MxSgA2= 44. 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= 435 435 435 435 435 MxSgAt= 44 MxSgA2= 44. 1 0.7547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 B H H C C C N C C H H H C H H H C H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 1 1 1 13 1 1 1 13 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00071 -0.00001 -0.00002 0.00428 0.00226 0.00186 0.00633 0.24230 -0.03728 0.02331 0.00533 0.00518 -0.03876 0.00469 0.02289 0.00545 -0.03830 0.00623 0.02245 0.00387 0.00000 0.06635 0.00288 -0.00001 -0.00002 -0.00002 0.00053 -0.00001 -0.00000 0.00004 0.00067 0.00000 -0.00001 -0.00000 0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 1.02282 -0.03049 -0.07439 4.81457 2.53910 2.08566 2.04461 272.38843 -41.91450 104.20990 23.81295 23.14166 -43.57769 20.94672 102.29485 24.33863 -43.05926 27.85111 100.36629 17.29380 0.00088 22.78799 3.23479 -0.03453 -0.06795 -0.07554 0.59077 -0.04444 -0.01000 0.17481 0.74809 0.00059 -0.02259 -0.00213 0.01244 0.04832 -0.01283 -0.00133 -0.01256 0.00783 0.01782 0.00266 0.00423 -0.00584 0.36497 -0.01088 -0.02654 1.71796 0.90601 0.74422 0.72957 97.19497 -14.95614 37.18468 8.49705 8.25752 -15.54960 7.47431 36.50135 8.68463 -15.36462 9.93797 35.81319 6.17086 0.00031 8.13132 1.15426 -0.01232 -0.02425 -0.02695 0.21080 -0.01586 -0.00357 0.06238 0.26694 0.00021 -0.00806 -0.00076 0.00444 0.01724 -0.00458 -0.00048 -0.00448 0.00279 0.00636 0.00095 0.00151 -0.00208 0.34118 -0.01017 -0.02481 1.60597 0.84695 0.69570 0.68201 90.85900 -13.98117 34.76068 7.94315 7.71923 -14.53595 6.98708 34.12189 8.11849 -14.36302 9.29013 33.47859 5.76859 0.00029 7.60125 1.07901 -0.01152 -0.02267 -0.02520 0.19706 -0.01482 -0.00334 0.05831 0.24953 0.00020 -0.00754 -0.00071 0.00415 0.01612 -0.00428 -0.00044 -0.00419 0.00261 0.00594 0.00089 0.00141 -0.00195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.000062 0.000132 -0.000712 0.001213 0.003704 0.002215 0.002670 0.956006 -0.000737 0.003829 -0.006276 -0.007695 -0.010559 -0.005383 -0.003945 -0.006115 -0.005966 -0.007290 0.000427 -0.007537 -0.001060 0.081460 0.001944 0.001229 0.001001 0.002503 0.001499 0.000690 0.000936 0.000738 0.000866 0.000479 0.000415 0.000646 0.000562 0.000373 0.000426 0.000671 0.000330 0.000320 0.000282 0.000344 0.000233 0.000245 0.001908 0.000651 0.001561 0.002951 -0.002583 -0.000705 -0.000986 -0.423192 -0.002300 -0.003923 0.011375 -0.006032 0.019846 0.014663 0.012375 0.007045 -0.008971 0.000657 -0.008484 -0.009107 0.002589 -0.039851 -0.000740 -0.000548 -0.001569 0.000151 -0.000901 -0.000554 -0.000459 -0.000349 0.000214 0.000076 0.000043 -0.000232 -0.000224 -0.000128 -0.000229 -0.000353 -0.000167 -0.000125 -0.000093 -0.000185 -0.000110 -0.000117 -0.001845 -0.000783 -0.000850 -0.004164 -0.001122 -0.001509 -0.001684 -0.532814 0.003037 0.000094 -0.005099 0.013727 -0.009287 -0.009280 -0.008430 -0.000930 0.014937 0.006633 0.008058 0.016644 -0.001528 -0.041609 -0.001204 -0.000682 0.000568 -0.002654 -0.000598 -0.000136 -0.000477 -0.000389 -0.001080 -0.000555 -0.000458 -0.000414 -0.000338 -0.000245 -0.000197 -0.000318 -0.000163 -0.000195 -0.000189 -0.000159 -0.000123 -0.000128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.002378 -0.001250 -0.002628 -0.004149 0.001571 -0.001335 -0.002454 -0.408317 0.005783 0.005558 0.005481 0.000045 -0.001062 0.006414 -0.005496 0.004330 0.000221 0.001746 0.001127 -0.001025 -0.001359 -0.051107 0.002193 0.001106 0.001607 0.003488 -0.000087 -0.000066 0.000159 -0.000255 -0.001522 -0.000837 -0.000725 -0.000260 -0.000270 -0.000238 -0.000099 -0.000302 -0.000115 -0.000269 -0.000118 -0.000057 -0.000097 -0.000044 0.000682 0.000408 0.001555 -0.000817 -0.004941 -0.001180 -0.002117 0.053803 -0.009493 -0.008773 -0.001966 -0.003035 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-1398.88478512439 -0.000000000290 -1398.88478512437 0.000000000012 -1398.88478512438 -0.000000000010 -1398.88478512 7 0.7547 1.205318574480e+03 -7.181644805309e+03 2.586653813763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572471040 LenY= 1572279630 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 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AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:.8098,1.5174,3.2191;1.6427,2.4042,3.192;.4109,1.2328,4.3298;-.427,1.8555,2.2561;-2.6822,2.1862,1.2396;-1.6641,2.6067,.4411;-.4159,2.4085,1.0404;-1.5313,-.2363,-1.0915;-1.8462,-1.0407,.1263;-1.9137,-2.1233,-.1104;-1.0672,-.9396,.8989;-2.8172,-.7565,.5645;-2.6388,.0575,-2.0509;-2.3515,.8092,-2.8034;-2.9471,-.8494,-2.6122;-3.5424,.4183,-1.5302;-.1165,-.191,-1.5683;.592,-.1124,-.7272;.1601,-1.114,-2.1198;.0593,.6451,-2.2674;1.7828,-.3687,2.3328;-2.0334,1.5592,2.7245;-4.1533,2.1807,.9773;-4.7072,2.6768,1.7879;-4.3867,2.7046,.0419;-4.5349,1.1514,.8906;-1.7565,3.2267,-.9128;-2.7979,3.2491,-1.252;-1.3673,4.2555,-.906;-1.1808,2.6482,-1.6495;.8324,2.8064,.385;1.6458,2.2939,.915;.8207,2.4098,-.6383;1.0414,4.3031,.3832;.8155,5.0597,1.5375;1.4927,4.9446,-.7731;1.0343,6.4353,1.5308;.4745,4.5677,2.4517;1.7178,6.3205,-.7787;1.6695,4.3619,-1.6815;1.486,7.0694,.3734;.8561,7.015,2.4389;2.0715,6.809,-1.6892;1.6581,8.1477,.3705; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 126 C1[X(C16H24BINS)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9583699999999 AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:.8098,1.5174,3.2191;1.6427,2.4042,3.192;.4109,1.2328,4.3298;-.427,1.8555,2.2561;-2.6822,2.1862,1.2396;-1.6641,2.6067,.4411;-.4159,2.4085,1.0404;-1.5313,-.2363,-1.0915;-1.8462,-1.0407,.1263;-1.9137,-2.1233,-.1104;-1.0672,-.9396,.8989;-2.8172,-.7565,.5645;-2.6388,.0575,-2.0509;-2.3515,.8092,-2.8034;-2.9471,-.8494,-2.6122;-3.5424,.4183,-1.5302;-.1165,-.191,-1.5683;.592,-.1124,-.7272;.1601,-1.114,-2.1198;.0593,.6451,-2.2674;1.7828,-.3687,2.3328;-2.0334,1.5592,2.7245;-4.1533,2.1807,.9773;-4.7072,2.6768,1.7879;-4.3867,2.7046,.0419;-4.5349,1.1514,.8906;-1.7565,3.2267,-.9128;-2.7979,3.2491,-1.252;-1.3673,4.2555,-.906;-1.1808,2.6482,-1.6495;.8324,2.8064,.385;1.6458,2.2939,.915;.8207,2.4098,-.6383;1.0414,4.3031,.3832;.8155,5.0597,1.5375;1.4927,4.9446,-.7731;1.0343,6.4353,1.5308;.4745,4.5677,2.4517;1.7178,6.3205,-.7787;1.6695,4.3619,-1.6815;1.486,7.0694,.3734;.8561,7.015,2.4389;2.0715,6.809,-1.6892;1.6581,8.1477,.3705; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 11 1 1 12 12 12 14 12 12 1 1 1 12 1 1 1 12 1 1 1 127 32 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 2 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "37_tBuI_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 9 13 13 13 14 17 17 17 23 23 23 27 27 27 31 31 31 34 34 35 35 36 36 37 37 39 39 41 2 3 4 21 7 22 6 22 23 7 27 31 9 13 17 10 11 12 14 15 16 26 18 19 20 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 42 41 43 44 1.2169 1.214 1.6035 2.3 1.3357 1.6993 1.3605 1.7375 1.4943 1.3987 1.4919 1.465 1.493 1.4944 1.4937 1.1101 1.1018 1.1026 1.1017 1.1101 1.1036 4.3046 1.1025 1.1102 1.104 1.1001 1.0973 1.1011 1.0955 1.1 1.0994 1.0978 1.0975 1.5112 1.3985 1.3973 1.3929 1.0927 1.3942 1.0936 1.3949 1.092 1.3935 1.092 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 7 6 6 22 5 5 7 4 4 6 9 9 13 8 8 8 10 10 11 8 8 8 14 14 15 13 8 8 8 18 18 19 4 5 5 5 24 24 25 14 6 6 6 28 28 29 7 7 7 32 32 33 31 31 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 17 17 17 17 17 17 22 23 23 23 23 23 23 26 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 3 4 21 4 21 21 7 22 22 22 23 23 7 27 27 6 31 31 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 26 18 19 20 19 20 20 5 24 25 26 25 26 26 23 28 29 30 29 30 30 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 114.5906 111.1583 107.4237 110.2085 107.4169 105.5294 128.868 121.7922 109.3234 109.4923 129.4067 121.0837 111.872 127.9318 120.1937 116.1836 121.7817 122.0255 118.2473 118.4521 119.4105 111.368 111.9263 111.7782 106.378 106.4119 108.6757 112.2946 111.7014 111.6042 106.5254 108.221 106.1563 48.3844 111.5486 111.6737 112.0805 106.1519 109.0785 105.9835 93.1267 111.3912 110.9319 111.0066 107.8012 107.7643 107.7861 88.0586 110.3835 111.1732 110.9173 108.6086 107.5177 108.1221 106.7744 108.0474 112.7874 106.8218 111.1315 110.9929 120.8301 120.0241 119.132 120.3255 119.8254 119.8467 120.5727 119.6674 119.7598 120.2528 119.6497 120.0965 120.0065 119.8066 120.1864 119.7094 120.1435 120.1471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 21 21 1 1 22 22 1 7 22 22 23 23 6 23 6 6 6 22 22 22 5 5 27 27 5 5 5 7 7 7 4 4 4 6 6 6 13 13 13 17 17 17 9 9 9 17 17 17 9 9 9 13 13 13 8 15 16 13 5 24 25 7 7 32 32 33 33 31 31 36 36 31 31 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 43 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 14 23 23 23 31 31 31 31 31 31 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 4 4 4 4 4 4 7 7 7 7 22 22 6 6 6 6 22 22 23 23 23 23 23 23 7 7 7 7 27 27 27 27 27 27 31 31 31 31 31 31 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 26 26 26 26 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 41 7 22 7 22 7 22 6 31 6 31 5 5 7 27 7 27 4 4 24 25 26 24 25 26 4 31 4 31 28 29 30 28 29 30 32 33 34 32 33 34 10 11 12 10 11 12 14 15 16 14 15 16 18 19 20 18 19 20 26 26 26 23 14 14 14 35 36 35 36 35 36 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 44 40.2515 -138.1114 168.4179 -9.945 -75.9031 105.734 -178.9121 0.0016 -0.3866 178.5271 179.0692 0.4199 0.2059 -179.2079 -178.2678 2.3184 -0.3609 178.2621 -127.5453 -7.4549 112.3606 54.1348 174.2252 -65.9593 0.1173 -178.7936 179.5823 0.6715 -4.0995 116.4966 -123.163 176.5299 -62.874 57.4664 16.9324 131.522 -105.4142 -164.2174 -49.6278 73.436 78.5651 -162.4953 -40.3185 -79.1268 39.8128 161.9895 169.0117 -71.3811 47.2859 -33.5149 86.0923 -155.2407 -40.3387 78.267 -162.9837 162.2339 -79.1605 39.5888 -97.6878 139.7295 25.9487 150.7358 -68.8752 168.8971 52.7988 45.1402 -136.2227 -74.7259 103.9112 166.5479 -14.8151 178.8512 -0.5822 0.2022 -179.2313 -178.5681 1.5159 0.0921 -179.8239 -0.2601 -179.8867 179.1732 -0.4534 -0.3294 179.937 179.5865 -0.1471 0.022 -179.9273 179.6469 -0.3024 0.271 -179.7797 -179.9964 -0.0471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00084 0.00135 0.00184 0.00199 0.00228 0.00376 0.00550 0.00717 0.00770 0.00903 0.01200 0.01495 0.01632 0.01808 0.01844 0.01921 0.02150 0.02265 0.02459 0.02605 0.02761 0.02948 0.02978 0.03049 0.03178 0.03715 0.03953 0.04268 0.04829 0.04978 0.05208 0.05417 0.05449 0.05528 0.05659 0.05683 0.05758 0.05815 0.06062 0.06334 0.07587 0.08770 0.08780 0.08990 0.09323 0.11009 0.11066 0.11603 0.11723 0.11885 0.11978 0.12050 0.12250 0.12259 0.12384 0.12705 0.12776 0.13251 0.13282 0.13464 0.13933 0.14173 0.14180 0.14603 0.15212 0.15517 0.16127 0.18114 0.18486 0.19062 0.19212 0.19310 0.19755 0.20135 0.21162 0.21916 0.22643 0.22877 0.23220 0.24076 0.24645 0.26614 0.28879 0.29614 0.30798 0.31210 0.31476 0.31642 0.32183 0.32612 0.33007 0.33175 0.33554 0.33658 0.33940 0.33962 0.34066 0.34196 0.34478 0.34615 0.34749 0.34888 0.35057 0.35065 0.35253 0.35412 0.35536 0.36031 0.36093 0.36423 0.36460 0.36531 0.36658 0.37132 0.37534 0.43371 0.43952 0.44116 0.49479 0.49538 0.51049 0.53052 0.53306 0.57000 1.51614 Angle between quadratic step and forces= 78.57 degrees. 1 2 0.00019970 0.00000007 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.29960 2.29405 3.03027 4.34629 2.52410 3.21124 2.57103 3.28341 2.82374 2.64315 2.81932 2.76843 2.82140 2.82408 2.82272 2.09786 2.08205 2.08358 2.08196 2.09785 2.08544 8.13453 2.08341 2.09805 2.08625 2.07880 2.07358 2.08083 2.07024 2.07863 2.07766 2.07450 2.07396 2.85575 2.64283 2.64046 2.63219 2.06491 2.63464 2.06660 2.63598 2.06353 2.63341 2.06367 2.06356 1.99998 1.94008 1.87490 1.92350 1.87478 1.84183 2.24917 2.12567 1.90805 1.91100 2.25857 2.11331 1.95253 2.23283 2.09778 2.02779 2.12549 2.12975 2.06380 2.06738 2.08411 1.94374 1.95348 1.95090 1.85665 1.85724 1.89675 1.95991 1.94956 1.94786 1.85922 1.88881 1.85278 0.84447 1.94689 1.94907 1.95617 1.85270 1.90378 1.84976 1.62537 1.94414 1.93613 1.93743 1.88149 1.88084 1.88122 1.53691 1.92655 1.94034 1.93587 1.89558 1.87654 1.88709 1.86357 1.88578 1.96851 1.86439 1.93961 1.93719 2.10888 2.09482 2.07925 2.10008 2.09135 2.09172 2.10439 2.08859 2.09020 2.09881 2.08828 2.09608 2.09451 2.09102 2.09765 2.08932 2.09690 2.09696 0.70252 -2.41050 2.93945 -0.17357 -1.32476 1.84541 -3.12261 0.00003 -0.00675 3.11589 3.12535 0.00733 0.00359 -3.12777 -3.11136 0.04046 -0.00630 3.11126 -2.22609 -0.13011 1.96106 0.94483 3.04080 -1.15121 0.00205 -3.12054 3.13430 0.01172 -0.07155 2.03325 -2.14960 3.08103 -1.09736 1.00298 0.29553 2.29549 -1.83983 -2.86613 -0.86617 1.28170 1.37122 -2.83608 -0.70369 -1.38102 0.69486 2.82725 2.94981 -1.24583 0.82529 -0.58495 1.50259 -2.70946 -0.70404 1.36602 -2.84460 2.83151 -1.38161 0.69095 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00002 0.00000 -0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00022 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00006 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00009 -0.00013 -0.00001 -0.00004 -0.00007 -0.00010 -0.00001 0.00001 0.00002 0.00004 0.00003 -0.00000 0.00003 -0.00002 -0.00002 -0.00007 -0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00004 -0.00008 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00003 0.00005 -0.00001 -0.00002 0.00001 -0.00008 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 -0.00023 -0.00018 -0.00019 -0.00032 -0.00026 -0.00028 0.00032 0.00035 0.00031 0.00042 0.00044 0.00040 0.00000 0.00001 -0.00001 -0.00008 -0.00007 -0.00009 -0.00033 -0.00035 -0.00032 -0.00011 -0.00003 -0.00002 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.29959 2.29405 3.03027 4.34634 2.52410 3.21131 2.57105 3.28332 2.82375 2.64315 2.81933 2.76844 2.82139 2.82408 2.82272 2.09786 2.08204 2.08359 2.08196 2.09785 2.08544 8.13433 2.08342 2.09806 2.08625 2.07881 2.07358 2.08083 2.07024 2.07863 2.07766 2.07450 2.07396 2.85576 2.64283 2.64046 2.63219 2.06490 2.63464 2.06660 2.63598 2.06353 2.63341 2.06367 2.06356 2.00002 1.94012 1.87488 1.92350 1.87475 1.84179 2.24920 2.12568 1.90803 1.91102 2.25855 2.11332 1.95253 2.23283 2.09778 2.02779 2.12548 2.12975 2.06378 2.06742 2.08413 1.94375 1.95349 1.95089 1.85668 1.85721 1.89674 1.95995 1.94955 1.94785 1.85922 1.88881 1.85275 0.84425 1.94691 1.94909 1.95618 1.85269 1.90378 1.84974 1.62538 1.94412 1.93613 1.93749 1.88147 1.88081 1.88123 1.53689 1.92656 1.94034 1.93588 1.89556 1.87652 1.88710 1.86356 1.88578 1.96851 1.86440 1.93962 1.93719 2.10889 2.09481 2.07924 2.10008 2.09135 2.09172 2.10439 2.08859 2.09020 2.09881 2.08828 2.09608 2.09451 2.09102 2.09765 2.08932 2.09690 2.09696 0.70243 -2.41063 2.93944 -0.17362 -1.32483 1.84530 -3.12262 0.00003 -0.00673 3.11592 3.12538 0.00733 0.00362 -3.12778 -3.11138 0.04040 -0.00632 3.11129 -2.22607 -0.13013 1.96109 0.94479 3.04073 -1.15123 0.00202 -3.12059 3.13431 0.01171 -0.07151 2.03328 -2.14955 3.08102 -1.09738 1.00299 0.29545 2.29542 -1.83991 -2.86619 -0.86622 1.28164 1.37099 -2.83625 -0.70388 -1.38134 0.69460 2.82697 2.95014 -1.24549 0.82560 -0.58453 1.50303 -2.70906 -0.70404 1.36602 -2.84462 2.83144 -1.38168 0.69087 -1.70530 2.43839 0.45257 2.63073 -1.20212 2.94779 0.92153 0.78779 -2.37757 -1.30426 1.81356 2.90675 -0.25861 3.12157 -0.01016 0.00353 -3.12819 -3.11663 0.02643 0.00160 -3.13852 -0.00454 -3.13962 3.12718 -0.00790 -0.00575 3.14050 3.13438 -0.00256 0.00038 -3.14033 3.13543 -0.00527 0.00473 -3.13775 -3.14153 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001022 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.764326e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 9 13 13 13 14 17 17 17 23 23 23 27 27 27 31 31 31 34 34 35 35 36 36 37 37 39 39 41 2 3 4 21 7 22 6 22 23 7 27 31 9 13 17 10 11 12 14 15 16 26 18 19 20 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 42 41 43 44 1.2169 1.214 1.6035 2.3 1.3357 1.6993 1.3605 1.7375 1.4943 1.3987 1.4919 1.465 1.493 1.4944 1.4937 1.1101 1.1018 1.1026 1.1017 1.1101 1.1036 4.3046 1.1025 1.1102 1.104 1.1001 1.0973 1.1011 1.0955 1.1 1.0994 1.0978 1.0975 1.5112 1.3985 1.3973 1.3929 1.0927 1.3942 1.0936 1.3949 1.092 1.3935 1.092 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 7 6 6 22 5 5 7 4 4 6 9 9 13 8 8 8 10 10 11 8 8 8 14 14 15 13 8 8 8 18 18 19 4 5 5 5 24 24 25 14 6 6 6 28 28 29 7 7 7 32 32 33 31 31 35 34 34 37 34 34 39 35 35 41 36 36 41 37 37 39 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 17 17 17 17 17 17 22 23 23 23 23 23 23 26 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 3 4 21 4 21 21 7 22 22 22 23 23 7 27 27 6 31 31 13 17 17 10 11 12 11 12 12 14 15 16 15 16 16 26 18 19 20 19 20 20 5 24 25 26 25 26 26 23 28 29 30 29 30 30 32 33 34 33 34 34 35 36 36 37 38 38 39 40 40 41 42 42 41 43 43 39 44 44 114.5906 111.1583 107.4237 110.2085 107.4169 105.5294 128.868 121.7922 109.3234 109.4923 129.4067 121.0837 111.872 127.9318 120.1937 116.1836 121.7817 122.0255 118.2473 118.4521 119.4105 111.368 111.9263 111.7782 106.378 106.4119 108.6757 112.2946 111.7014 111.6042 106.5254 108.221 106.1563 48.3844 111.5486 111.6737 112.0805 106.1519 109.0785 105.9835 93.1267 111.3912 110.9319 111.0066 107.8012 107.7643 107.7861 88.0586 110.3835 111.1732 110.9173 108.6086 107.5177 108.1221 106.7744 108.0474 112.7874 106.8218 111.1315 110.9929 120.8301 120.0241 119.132 120.3255 119.8254 119.8467 120.5727 119.6674 119.7598 120.2528 119.6497 120.0965 120.0065 119.8066 120.1864 119.7094 120.1435 120.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 21 21 1 1 22 22 1 7 22 22 23 23 6 23 6 6 6 22 22 22 5 5 27 27 5 5 5 7 7 7 4 4 4 6 6 6 13 13 13 17 17 17 9 9 9 17 17 17 9 9 9 13 13 13 8 15 16 13 5 24 25 7 7 32 32 33 33 31 31 36 36 31 31 35 35 34 34 38 38 34 34 40 40 35 35 42 42 36 36 43 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 14 23 23 23 31 31 31 31 31 31 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 4 4 4 4 4 4 7 7 7 7 22 22 6 6 6 6 22 22 23 23 23 23 23 23 7 7 7 7 27 27 27 27 27 27 31 31 31 31 31 31 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 26 26 26 26 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 39 39 39 39 41 41 41 41 41 41 41 7 22 7 22 7 22 6 31 6 31 5 5 7 27 7 27 4 4 24 25 26 24 25 26 4 31 4 31 28 29 30 28 29 30 32 33 34 32 33 34 10 11 12 10 11 12 14 15 16 14 15 16 18 19 20 18 19 20 26 26 26 23 14 14 14 35 36 35 36 35 36 37 38 37 38 39 40 39 40 41 42 41 42 41 43 41 43 39 44 39 44 37 44 37 40.2515 -138.1114 168.4179 -9.945 -75.9031 105.734 -178.9121 0.0016 -0.3866 178.5271 179.0692 0.4199 0.2059 -179.2079 -178.2678 2.3184 -0.3609 178.2621 -127.5453 -7.4549 112.3606 54.1348 174.2252 -65.9593 0.1173 -178.7936 179.5823 0.6715 -4.0995 116.4966 -123.163 176.5299 -62.874 57.4664 16.9324 131.522 -105.4142 -164.2174 -49.6278 73.436 78.5651 -162.4953 -40.3185 -79.1268 39.8128 161.9895 169.0117 -71.3811 47.2859 -33.5149 86.0923 -155.2407 -40.3387 78.267 -162.9837 162.2339 -79.1605 39.5888 -97.6878 139.7295 25.9487 150.7358 -68.8752 168.8971 52.7988 45.1402 -136.2227 -74.7259 103.9112 166.5479 -14.8151 178.8512 -0.5822 0.2022 -179.2313 -178.5681 1.5159 0.0921 -179.8239 -0.2601 -179.8867 179.1732 -0.4534 -0.3294 179.937 179.5865 -0.1471 0.022 -179.9273 179.6469 -0.3024 0.271 -179.7797 -179.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 437 A 416 A 416 722 437 87 86 1990.8323569629 44 44 44 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 -0.0447250208 0.000000 1.216896 0.000000 1.213962 2.045486 0.000000 1.603548 2.336850 2.321628 0.000000 4.069400 4.750239 4.474998 2.495735 0.000000 3.876127 4.306282 4.616859 2.321452 1.360532 0.000000 2.653976 2.977900 3.589767 1.335694 2.285878 1.398696 0.000000 5.209413 5.949406 5.943149 4.098964 3.553498 3.232498 3.575479 0.000000 4.812936 5.782641 5.285199 3.865018 3.514529 3.665517 3.844298 1.493019 0.000000 5.635393 6.637145 6.031769 4.862180 4.580928 4.768528 4.909641 2.160863 1.110139 0.000000 3.865740 4.876826 4.321537 3.172452 3.534848 3.625199 3.413831 2.161369 1.101772 1.770899 0.000000 5.037140 6.065033 5.343720 3.923886 3.022208 3.557522 4.001237 2.160164 1.102583 1.771940 1.790970 0.000000 6.465120 7.164294 7.169078 5.164811 3.919310 3.695732 4.474874 1.494439 2.564065 3.007853 3.487874 2.744965 0.000000 6.838591 7.378560 7.661122 5.513344 4.283864 3.772271 4.591154 2.167115 3.501481 4.005402 4.291194 3.743121 1.101727 0.000000 7.329394 8.083360 7.987651 6.112858 4.911332 4.786702 5.510120 2.166255 2.957638 2.991619 3.983643 3.180694 1.110135 1.772564 0.000000 6.535031 7.289006 7.115644 5.109579 3.396697 3.493302 4.510426 2.160014 2.783914 3.335951 3.724406 2.508830 1.103566 1.786617 1.769759 0.000000 5.166820 5.700024 6.090380 4.348608 4.485378 3.776206 3.694884 1.493721 2.566185 3.014796 2.747933 3.487450 2.580102 2.742508 3.087963 3.479953 0.000000 4.275190 4.774680 5.235981 3.716297 4.457843 3.721318 3.239627 2.157874 2.744913 3.271402 2.465999 3.702082 3.495578 3.718078 4.076899 4.244989 1.102495 0.000000 5.987580 6.541531 6.867918 5.320838 5.500574 4.871296 4.767262 2.165361 3.012539 3.058931 3.263331 4.024629 3.034987 3.236388 3.157071 4.050260 1.110241 1.768939 0.000000 5.605937 5.950398 6.632679 4.707840 4.710653 3.762147 3.778463 2.165596 3.493214 4.026082 3.715616 4.272984 2.769828 2.475109 3.374987 3.683393 1.103997 1.797218 1.768182 0.000000 2.299958 2.906332 2.904301 3.136242 5.259191 4.930799 3.770662 4.767253 4.299977 4.765648 3.241096 4.943358 6.240932 6.697797 6.859706 6.625757 4.342492 3.293521 4.797352 5.016026 0.000000 2.886215 3.800882 2.942484 1.699314 1.737506 2.539206 2.484729 4.247028 3.680384 4.648753 3.241928 3.262214 5.042388 5.587548 5.925822 4.656299 5.016497 4.647629 5.951842 5.489414 4.293403 0.000000 5.486136 6.208759 5.741877 3.952992 1.494258 2.581669 3.744815 4.122662 4.052715 4.972193 4.389290 3.253096 3.996450 4.406924 4.849776 3.125182 5.329224 5.539022 6.249195 5.534608 6.601015 2.816488 0.000000 5.816385 6.509086 5.894205 4.383410 2.154530 3.328603 4.364197 5.183027 4.976662 5.869277 5.207555 4.105722 5.086832 5.487942 5.907015 4.179433 6.368958 6.495160 7.302873 6.579769 7.189756 3.045605 1.100055 0.000000 6.205445 6.809364 6.600681 4.615490 2.146718 2.753403 4.105034 4.252811 4.526456 5.426522 5.003326 3.836120 3.800247 3.978674 4.663355 2.900218 5.404777 5.771801 6.318844 5.416706 7.263309 3.747815 1.097291 1.775448 0.000000 5.841366 6.710358 6.024564 4.385761 2.150567 3.249799 4.309113 3.856909 3.552313 4.312333 4.049317 2.587872 3.666630 4.304608 4.335155 2.717123 5.231676 5.522578 6.019774 5.597831 6.656088 3.128361 1.101127 1.778129 1.776143 0.000000 5.155581 5.392647 6.013119 3.699943 2.563671 1.491921 2.506219 3.474915 4.393016 5.412076 4.595121 4.378745 3.481050 3.126148 4.573793 3.384953 3.847066 4.086473 4.896107 3.434607 5.998926 4.010839 3.226656 4.037717 2.846370 3.908765 0.000000 6.000416 6.338963 6.746694 4.457576 2.711277 2.136482 3.411027 3.711880 4.605207 5.563027 5.016623 4.398273 3.293924 2.925631 4.320833 2.940236 4.373157 4.802758 5.342259 3.996931 6.849961 4.387737 2.819253 3.635080 2.120031 3.465221 1.095524 0.000000 5.408659 5.411261 6.301759 4.079614 3.257990 2.149702 2.846875 4.498635 5.417100 6.451366 5.507878 5.420768 4.533299 4.055343 5.609468 4.454745 4.666335 4.790571 5.712971 4.113825 6.465018 4.571002 3.951366 4.572130 3.524212 4.785017 1.099966 1.783020 0.000000 5.380076 5.610074 6.347388 4.055948 3.288575 2.146124 2.806774 2.958829 4.147808 5.066839 4.402225 4.378537 2.999757 2.466540 4.034735 3.250189 3.033249 3.408027 4.021633 2.435581 5.808956 4.587439 3.994272 4.924659 3.625080 4.465653 1.099449 1.770326 1.780740 0.000000 3.113554 2.949191 4.267927 2.447750 3.669861 2.505151 1.464990 4.126213 4.694939 5.664646 4.231482 5.103557 5.053703 4.928733 6.052478 5.339551 3.701385 3.132791 4.700627 3.507756 3.844280 3.904059 5.059618 5.716033 5.231359 5.639385 2.926323 4.006895 2.933524 2.866661 0.000000 2.571152 2.279696 3.783082 2.507451 4.341525 3.358269 2.068719 4.530142 4.892426 5.764775 4.220949 5.417196 5.670642 5.657688 6.589054 6.034483 3.930273 3.098023 4.799096 3.919613 3.019682 4.165396 5.800518 6.424159 6.109145 6.285430 3.973206 5.035361 4.030248 3.833061 1.097778 0.000000 3.959300 3.917524 5.122008 3.200221 3.980795 2.716211 2.084923 3.569241 4.427534 5.320186 4.140749 4.970551 4.415563 4.160848 5.358603 4.878380 2.916777 2.534183 3.879292 2.519549 4.180121 4.491912 5.234761 6.042798 5.259819 5.709893 2.717393 3.764991 2.874968 2.255116 1.097494 1.762652 0.000000 3.981934 3.443375 5.039773 3.413881 4.368025 3.193853 2.478881 5.422159 6.079509 7.090413 5.674324 6.365593 6.123233 5.820108 7.171323 6.305885 5.034473 4.575127 6.032156 4.622906 5.116280 4.739686 5.642862 6.137128 5.668786 6.425331 3.265914 4.304063 2.732437 3.436434 1.511197 2.164479 2.162534 0.000000 3.921125 3.236257 4.754478 3.510981 4.536448 3.656188 2.965150 6.361353 6.803759 7.858657 6.320116 6.926107 7.059108 6.851293 8.142086 7.067173 6.171247 5.650623 7.205568 5.876896 5.570954 4.666735 5.769835 6.020054 5.903015 6.657266 3.997353 4.910828 3.373756 4.467437 2.530975 2.954067 3.428668 1.398523 0.000000 5.305639 4.711524 6.402120 4.733311 5.393514 4.111657 3.655582 6.007381 6.912436 7.873880 6.631225 7.271004 6.525856 6.000204 7.527585 6.812774 5.440290 5.136870 6.347978 4.772184 6.161364 6.010633 6.525392 7.081047 6.344215 7.313567 3.678064 4.638312 2.944913 3.631785 2.519755 3.146338 2.625835 1.397269 2.410569 0.000000 5.204400 4.402217 5.940378 4.861665 5.652552 4.809022 4.307919 7.613719 8.133897 9.199576 7.694434 8.215164 8.185126 7.867759 9.277988 8.155973 7.405135 6.940202 8.431064 6.993069 6.891848 5.883164 6.731897 6.867078 6.746934 7.703510 4.904519 5.707997 4.056733 5.418784 3.810801 4.231324 4.577612 2.421394 1.392894 2.782098 0.000000 3.163148 2.567817 3.827874 2.864829 4.135904 3.530164 2.728907 6.297335 6.499856 7.552282 5.926120 6.537903 7.092860 7.051892 8.166697 7.014944 6.257398 5.658873 7.299303 6.150567 5.108225 3.926245 5.411868 5.555785 5.736689 6.261162 4.253885 5.115167 3.842416 4.821313 2.738904 2.983895 3.784735 2.161009 1.092701 3.402660 2.156179 0.000000 6.314844 5.577686 7.327339 5.809233 6.366024 5.168913 4.813060 7.324396 8.228552 9.215849 7.954893 8.512031 7.734599 7.143760 8.748118 7.941712 6.810875 6.530938 7.713445 6.097304 7.377816 7.001027 7.395365 7.819535 7.142296 8.282632 4.654051 5.481717 3.714620 4.758817 3.806212 4.368957 4.014726 2.424422 2.787314 1.394192 2.411320 3.879948 0.000000 5.731156 5.252099 6.892798 5.116840 5.674824 4.324199 3.946253 5.633570 6.694510 7.573972 6.500312 7.167485 6.101316 5.481704 7.023975 6.537508 4.892006 4.700180 5.697044 4.092773 6.205359 6.401476 6.762492 7.452416 6.511004 7.444238 3.690074 4.623896 3.136041 3.325989 2.718570 3.319493 2.370526 2.158930 3.402670 1.093599 3.875686 4.307375 2.157158 0.000000 6.275296 5.452814 7.132599 5.864202 6.478390 5.462901 5.077949 8.038865 8.771453 9.813074 8.422521 8.932992 8.488701 8.000542 9.553648 8.552528 7.684479 7.320442 8.656903 7.090883 7.697562 6.948092 7.487696 7.723442 7.324567 8.458166 5.189813 5.965609 4.206697 5.545380 4.312789 4.808741 4.814287 2.801805 2.417372 2.414326 1.394903 3.405987 1.393541 3.403879 0.000000 5.552876 4.737717 6.099797 5.319846 6.105350 5.456749 4.979330 8.411019 8.806012 9.883253 8.327485 8.797900 8.987767 8.733991 10.090872 8.866657 8.302410 7.803472 9.345977 7.959889 7.442416 6.180392 7.113444 7.084815 7.198052 8.114289 5.693033 6.415333 4.873069 6.319289 4.683093 5.023426 5.538743 3.408008 2.153470 3.874058 1.091975 2.476917 3.402621 4.967651 2.160048 0.000000 7.326913 6.588784 8.371313 6.807713 7.248843 6.012654 5.744694 7.935608 8.958907 9.907532 8.751581 9.285203 8.240191 7.536733 9.202624 8.507788 7.334959 7.142847 8.161648 6.509728 8.232789 7.993183 8.202411 8.666977 7.845415 9.072355 5.299916 6.047772 4.354233 5.281250 4.675257 5.229603 4.692686 3.411086 3.879351 2.156376 3.403516 4.971983 1.092050 2.479847 2.159841 4.308177 0.000000 7.266015 6.399187 8.065183 6.891693 7.425153 6.461021 6.139090 9.088546 9.837026 10.884927 9.501890 9.967486 9.475137 8.944517 10.538069 9.507981 8.743120 8.400682 9.706961 8.111948 8.740476 7.910572 8.351386 8.512163 8.140896 9.357948 6.125551 6.817976 5.092329 6.510351 5.404764 5.879102 5.885744 3.893795 3.407052 3.405110 2.160560 4.306828 2.159374 4.306129 1.091991 2.490850 2.491061 0.000000 C16H24BINS(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9583699999999 AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:-.6591,-1.823,1.4117;.2853,-2.5533,1.176;-1.1876,-2.0121,2.488;-.2498,-.2801,1.259;.0739,2.1775,1.5491;.7287,1.6714,.4693;.5277,.2935,.3367;-1.7399,2.3585,-1.5012;-2.7899,2.0537,-.4844;-3.8075,2.2489,-.8828;-2.7731,.9949,-.1803;-2.682,2.6813,.4157;-1.3632,3.7877,-1.7224;-.4576,3.8903,-2.3413;-2.1672,4.3481,-2.2439;-1.1907,4.3148,-.7683;-1.4796,1.3563,-2.5777;-1.5043,.3259,-2.1863;-2.2501,1.4021,-3.3757;-.5115,1.5285,-3.0797;-2.2449,-2.2027,-.2103;-.7705,.8982,2.3672;-.009,3.589,2.0324;.27,3.6669,3.0936;.6642,4.2396,1.4599;-1.0311,3.984,1.9239;1.5893,2.4014,-.5066;1.5861,3.4752,-.2894;2.6272,2.0389,-.4698;1.2174,2.2702,-1.5328;1.1527,-.483,-.7369;.62,-1.4416,-.7859;.9629,.0347,-1.6858;2.6336,-.693,-.5215;3.129,-1.0743,.7295;3.5244,-.5342,-1.5862;4.4934,-1.2882,.9103;2.441,-1.214,1.5669;4.8895,-.7541,-1.4076;3.1469,-.2335,-2.5676;5.3772,-1.129,-.1571;4.868,-1.5874,1.8914;5.5744,-.6273,-2.2486;6.4464,-1.2983,-.0137; 0.2389993 0.1722269 0.1327447 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= 435 435 435 435 435 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1398.88478512441 -1398.88478512 1 0.7547 1.205318573759e+03 -7.181644812968e+03 2.586653822143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572471040 LenY= 1572279630 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. 0.7547 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13246 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.70D-14 1.00D-09 XBig12= 2.40D+02 4.27D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.70D-14 1.00D-09 XBig12= 2.76D+01 5.31D-01. 132 vectors produced by pass 2 Test12= 5.70D-14 1.00D-09 XBig12= 8.14D-01 1.03D-01. 132 vectors produced by pass 3 Test12= 5.70D-14 1.00D-09 XBig12= 1.22D-02 7.85D-03. 132 vectors produced by pass 4 Test12= 5.70D-14 1.00D-09 XBig12= 1.20D-04 7.77D-04. 132 vectors produced by pass 5 Test12= 5.70D-14 1.00D-09 XBig12= 8.39D-07 8.36D-05. 130 vectors produced by pass 6 Test12= 5.70D-14 1.00D-09 XBig12= 5.71D-09 7.96D-06. 62 vectors produced by pass 7 Test12= 5.70D-14 1.00D-09 XBig12= 4.48D-11 5.76D-07. 4 vectors produced by pass 8 Test12= 5.70D-14 1.00D-09 XBig12= 4.75D-13 6.43D-08. 3 vectors produced by pass 9 Test12= 5.70D-14 1.00D-09 XBig12= 7.33D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 991 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.892 1.561 224.543 -5.526 0.898 220.582 273.252 6.890 246.459 -10.505 1.585 279.203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 B H H C C C N C C H H H C H H H C H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 1 1 1 13 1 1 1 13 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00002 0.00001 0.00001 -0.00008 0.00330 0.00283 0.00191 0.22269 -0.03720 0.02429 0.00564 0.00551 -0.03772 0.00342 0.02394 0.00792 -0.03748 0.00606 0.02559 0.00552 0.00000 0.00020 -0.00026 0.00025 0.00001 0.00029 0.00265 -0.00003 -0.00002 0.00001 -0.00009 0.00000 0.00005 0.00021 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.03382 0.03460 0.03858 -0.09477 3.70650 3.17951 0.61568 250.34268 -41.81460 108.57963 25.22505 24.61120 -42.40961 15.26599 107.02846 35.39291 -42.13263 27.09990 114.38162 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0.7003 0.8607 0.0737 -0.5037 -0.011 -0.0061 0.0171 -1.473 -0.818 2.291 -0.525 -0.292 0.817 -0.491 -0.273 0.764 9 C 13 0.0208 0.9609 0.2761 0.3413 -0.2663 0.9014 0.9397 0.0755 -0.3335 -0.0089 -0.0055 0.0145 -4.769 -2.947 7.716 -1.702 -1.052 2.753 -1.591 -0.983 2.574 10 H 1 -0.4509 0.8028 0.3902 0.6942 0.0406 0.7186 0.5611 0.5949 -0.5756 -0.0095 -0.0076 0.0171 -5.081 -4.066 9.147 -1.813 -1.451 3.264 -1.695 -1.356 3.051 11 H 1 0.4995 0.8497 0.1688 0.6835 -0.5063 0.5258 -0.5322 0.1473 0.8337 -0.0094 -0.0074 0.0168 -5.014 -3.944 8.958 -1.789 -1.407 3.196 -1.673 -1.315 2.988 12 H 1 0.7976 -0.233 -0.5564 0.5969 0.1721 0.7836 0.0869 0.9571 -0.2763 -0.0115 -0.0086 0.0201 -1.541 -1.159 2.699 -0.55 -0.413 0.963 -0.514 -0.386 0.9 13 C 13 -0.4412 0.641 0.6281 0.7386 -0.1382 0.6598 0.5097 0.755 -0.4125 -0.0097 -0.0071 0.0168 -5.164 -3.785 8.948 -1.843 -1.35 3.193 -1.722 -1.262 2.985 14 H 1 -0.3582 0.2485 0.9 0.9231 0.2389 0.3014 -0.1401 0.9387 -0.315 -0.0091 -0.0053 0.0144 -4.85 -2.845 7.694 -1.73 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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 25.9421 28.9203 33.3611 47.6001 53.3037 57.4387 61.9101 70.0565 83.8685 102.2298 107.4755 116.9347 141.6407 156.7884 164.6213 176.6718 208.6670 230.5204 231.9014 240.3874 267.7755 288.2513 302.0444 326.6124 349.2603 376.7550 389.8351 398.7060 420.1578 433.8079 466.2730 479.0128 514.5920 562.2400 588.9201 596.2860 631.5406 648.1905 687.5580 718.6983 727.8140 755.4113 776.1628 783.7525 842.7362 854.4218 874.7647 899.9182 929.1938 930.4017 936.8620 966.0081 977.9914 993.5288 1011.2119 1014.8397 1015.5102 1018.8773 1025.4537 1041.2265 1041.6210 1063.2898 1064.9600 1085.6395 1088.8065 1115.3773 1121.2509 1166.0435 1179.8903 1197.4812 1206.4650 1238.0226 1243.9839 1291.2943 1305.8205 1308.3403 1337.3599 1370.7875 1387.6062 1393.7405 1395.5661 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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) 0 2-A -1398.8847851 0.75475 0. 0.750018 2.123E-9 4.108E-6 0.366843 0.3907598 -1398.4940253 -1398.4930811 -1398.5752589 2.1705401,1.0788136,-3.2493537,5.021831,-5.8297934,2.6146571 C01 [X(C16H24B1I1N1S1)] -2.3254747 1.9801282 -2.0620065 0.2523265 -0.1134544 -0.0974416 -0.2073162 0.6137697 0.0919441 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0.0125542 -0.0365215 -0.0798416 0.0003531 0.0126839 0.0015 0.0796239 224.8599968|4.2521432|253.8462158|-0.1286481|-12.2547313|224.3097064 0.000001791 0.000006324 0.000004144 0.000001102 -0.000002828 -0.000000900 0.000001008 -0.000001951 -0.000001379 0.000019026 0.000002176 -0.000002174 0.000006529 -0.000009507 0.000022490 0.000001390 0.000005877 0.000000214 -0.000001408 -0.000001387 -0.000002712 -0.000001789 -0.000003914 0.000002726 0.000002920 0.000000220 -0.000003243 -0.000002188 0.000000245 0.000000503 0.000000259 -0.000000329 -0.000001187 -0.000001299 -0.000000880 0.000000832 0.000002847 0.000003498 0.000003353 -0.000002006 -0.000000241 -0.000002049 -0.000001387 -0.000000435 -0.000000131 -0.000000299 -0.000000040 0.000001223 -0.000003622 0.000003549 0.000002384 0.000001347 -0.000001415 -0.000001760 0.000000986 0.000000557 -0.000001309 -0.000000093 -0.000000319 -0.000001328 0.000001151 -0.000002109 -0.000000661 -0.000024202 0.000006142 -0.000013089 0.000004268 -0.000004828 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AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:.8098,1.5174,3.2191;1.6427,2.4042,3.192;.4109,1.2328,4.3298;-.427,1.8555,2.2561;-2.6822,2.1862,1.2396;-1.6641,2.6067,.4411;-.4159,2.4085,1.0404;-1.5313,-.2363,-1.0915;-1.8462,-1.0407,.1263;-1.9137,-2.1233,-.1104;-1.0672,-.9396,.8989;-2.8172,-.7565,.5645;-2.6388,.0575,-2.0509;-2.3515,.8092,-2.8034;-2.9471,-.8494,-2.6122;-3.5424,.4183,-1.5302;-.1165,-.191,-1.5683;.592,-.1124,-.7272;.1601,-1.114,-2.1198;.0593,.6451,-2.2674;1.7828,-.3687,2.3328;-2.0334,1.5592,2.7245;-4.1533,2.1807,.9773;-4.7072,2.6768,1.7879;-4.3867,2.7046,.0419;-4.5349,1.1514,.8906;-1.7565,3.2267,-.9128;-2.7979,3.2491,-1.252;-1.3673,4.2555,-.906;-1.1808,2.6482,-1.6495;.8324,2.8064,.385;1.6458,2.2939,.915;.8207,2.4098,-.6383;1.0414,4.3031,.3832;.8155,5.0597,1.5375;1.4927,4.9446,-.7731;1.0343,6.4353,1.5308;.4745,4.5677,2.4517;1.7178,6.3205,-.7787;1.6695,4.3619,-1.6815;1.486,7.0694,.3734;.8561,7.015,2.4389;2.0715,6.809,-1.6892;1.6581,8.1477,.3705; Gaussian 16 10-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C16H24BINS)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9583699999999 AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:.8098,1.5174,3.2191;1.6427,2.4042,3.192;.4109,1.2328,4.3298;-.427,1.8555,2.2561;-2.6822,2.1862,1.2396;-1.6641,2.6067,.4411;-.4159,2.4085,1.0404;-1.5313,-.2363,-1.0915;-1.8462,-1.0407,.1263;-1.9137,-2.1233,-.1104;-1.0672,-.9396,.8989;-2.8172,-.7565,.5645;-2.6388,.0575,-2.0509;-2.3515,.8092,-2.8034;-2.9471,-.8494,-2.6122;-3.5424,.4183,-1.5302;-.1165,-.191,-1.5683;.592,-.1124,-.7272;.1601,-1.114,-2.1198;.0593,.6451,-2.2674;1.7828,-.3687,2.3328;-2.0334,1.5592,2.7245;-4.1533,2.1807,.9773;-4.7072,2.6768,1.7879;-4.3867,2.7046,.0419;-4.5349,1.1514,.8906;-1.7565,3.2267,-.9128;-2.7979,3.2491,-1.252;-1.3673,4.2555,-.906;-1.1808,2.6482,-1.6495;.8324,2.8064,.385;1.6458,2.2939,.915;.8207,2.4098,-.6383;1.0414,4.3031,.3832;.8155,5.0597,1.5375;1.4927,4.9446,-.7731;1.0343,6.4353,1.5308;.4745,4.5677,2.4517;1.7178,6.3205,-.7787;1.6695,4.3619,-1.6815;1.486,7.0694,.3734;.8561,7.015,2.4389;2.0715,6.809,-1.6892;1.6581,8.1477,.3705; chk=37_tBuI_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 11 1 1 12 12 12 14 12 12 1 1 1 12 1 1 1 12 1 1 1 127 32 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 2 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "37_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1115 A 986 A 986 1504 1115 87 86 1990.8323569629 44 44 44 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 -0.0447250208 0.000000 1.216896 0.000000 1.213962 2.045486 0.000000 1.603548 2.336850 2.321628 0.000000 4.069400 4.750239 4.474998 2.495735 0.000000 3.876127 4.306282 4.616859 2.321452 1.360532 0.000000 2.653976 2.977900 3.589767 1.335694 2.285878 1.398696 0.000000 5.209413 5.949406 5.943149 4.098964 3.553498 3.232498 3.575479 0.000000 4.812936 5.782641 5.285199 3.865018 3.514529 3.665517 3.844298 1.493019 0.000000 5.635393 6.637145 6.031769 4.862180 4.580928 4.768528 4.909641 2.160863 1.110139 0.000000 3.865740 4.876826 4.321537 3.172452 3.534848 3.625199 3.413831 2.161369 1.101772 1.770899 0.000000 5.037140 6.065033 5.343720 3.923886 3.022208 3.557522 4.001237 2.160164 1.102583 1.771940 1.790970 0.000000 6.465120 7.164294 7.169078 5.164811 3.919310 3.695732 4.474874 1.494439 2.564065 3.007853 3.487874 2.744965 0.000000 6.838591 7.378560 7.661122 5.513344 4.283864 3.772271 4.591154 2.167115 3.501481 4.005402 4.291194 3.743121 1.101727 0.000000 7.329394 8.083360 7.987651 6.112858 4.911332 4.786702 5.510120 2.166255 2.957638 2.991619 3.983643 3.180694 1.110135 1.772564 0.000000 6.535031 7.289006 7.115644 5.109579 3.396697 3.493302 4.510426 2.160014 2.783914 3.335951 3.724406 2.508830 1.103566 1.786617 1.769759 0.000000 5.166820 5.700024 6.090380 4.348608 4.485378 3.776206 3.694884 1.493721 2.566185 3.014796 2.747933 3.487450 2.580102 2.742508 3.087963 3.479953 0.000000 4.275190 4.774680 5.235981 3.716297 4.457843 3.721318 3.239627 2.157874 2.744913 3.271402 2.465999 3.702082 3.495578 3.718078 4.076899 4.244989 1.102495 0.000000 5.987580 6.541531 6.867918 5.320838 5.500574 4.871296 4.767262 2.165361 3.012539 3.058931 3.263331 4.024629 3.034987 3.236388 3.157071 4.050260 1.110241 1.768939 0.000000 5.605937 5.950398 6.632679 4.707840 4.710653 3.762147 3.778463 2.165596 3.493214 4.026082 3.715616 4.272984 2.769828 2.475109 3.374987 3.683393 1.103997 1.797218 1.768182 0.000000 2.299958 2.906332 2.904301 3.136242 5.259191 4.930799 3.770662 4.767253 4.299977 4.765648 3.241096 4.943358 6.240932 6.697797 6.859706 6.625757 4.342492 3.293521 4.797352 5.016026 0.000000 2.886215 3.800882 2.942484 1.699314 1.737506 2.539206 2.484729 4.247028 3.680384 4.648753 3.241928 3.262214 5.042388 5.587548 5.925822 4.656299 5.016497 4.647629 5.951842 5.489414 4.293403 0.000000 5.486136 6.208759 5.741877 3.952992 1.494258 2.581669 3.744815 4.122662 4.052715 4.972193 4.389290 3.253096 3.996450 4.406924 4.849776 3.125182 5.329224 5.539022 6.249195 5.534608 6.601015 2.816488 0.000000 5.816385 6.509086 5.894205 4.383410 2.154530 3.328603 4.364197 5.183027 4.976662 5.869277 5.207555 4.105722 5.086832 5.487942 5.907015 4.179433 6.368958 6.495160 7.302873 6.579769 7.189756 3.045605 1.100055 0.000000 6.205445 6.809364 6.600681 4.615490 2.146718 2.753403 4.105034 4.252811 4.526456 5.426522 5.003326 3.836120 3.800247 3.978674 4.663355 2.900218 5.404777 5.771801 6.318844 5.416706 7.263309 3.747815 1.097291 1.775448 0.000000 5.841366 6.710358 6.024564 4.385761 2.150567 3.249799 4.309113 3.856909 3.552313 4.312333 4.049317 2.587872 3.666630 4.304608 4.335155 2.717123 5.231676 5.522578 6.019774 5.597831 6.656088 3.128361 1.101127 1.778129 1.776143 0.000000 5.155581 5.392647 6.013119 3.699943 2.563671 1.491921 2.506219 3.474915 4.393016 5.412076 4.595121 4.378745 3.481050 3.126148 4.573793 3.384953 3.847066 4.086473 4.896107 3.434607 5.998926 4.010839 3.226656 4.037717 2.846370 3.908765 0.000000 6.000416 6.338963 6.746694 4.457576 2.711277 2.136482 3.411027 3.711880 4.605207 5.563027 5.016623 4.398273 3.293924 2.925631 4.320833 2.940236 4.373157 4.802758 5.342259 3.996931 6.849961 4.387737 2.819253 3.635080 2.120031 3.465221 1.095524 0.000000 5.408659 5.411261 6.301759 4.079614 3.257990 2.149702 2.846875 4.498635 5.417100 6.451366 5.507878 5.420768 4.533299 4.055343 5.609468 4.454745 4.666335 4.790571 5.712971 4.113825 6.465018 4.571002 3.951366 4.572130 3.524212 4.785017 1.099966 1.783020 0.000000 5.380076 5.610074 6.347388 4.055948 3.288575 2.146124 2.806774 2.958829 4.147808 5.066839 4.402225 4.378537 2.999757 2.466540 4.034735 3.250189 3.033249 3.408027 4.021633 2.435581 5.808956 4.587439 3.994272 4.924659 3.625080 4.465653 1.099449 1.770326 1.780740 0.000000 3.113554 2.949191 4.267927 2.447750 3.669861 2.505151 1.464990 4.126213 4.694939 5.664646 4.231482 5.103557 5.053703 4.928733 6.052478 5.339551 3.701385 3.132791 4.700627 3.507756 3.844280 3.904059 5.059618 5.716033 5.231359 5.639385 2.926323 4.006895 2.933524 2.866661 0.000000 2.571152 2.279696 3.783082 2.507451 4.341525 3.358269 2.068719 4.530142 4.892426 5.764775 4.220949 5.417196 5.670642 5.657688 6.589054 6.034483 3.930273 3.098023 4.799096 3.919613 3.019682 4.165396 5.800518 6.424159 6.109145 6.285430 3.973206 5.035361 4.030248 3.833061 1.097778 0.000000 3.959300 3.917524 5.122008 3.200221 3.980795 2.716211 2.084923 3.569241 4.427534 5.320186 4.140749 4.970551 4.415563 4.160848 5.358603 4.878380 2.916777 2.534183 3.879292 2.519549 4.180121 4.491912 5.234761 6.042798 5.259819 5.709893 2.717393 3.764991 2.874968 2.255116 1.097494 1.762652 0.000000 3.981934 3.443375 5.039773 3.413881 4.368025 3.193853 2.478881 5.422159 6.079509 7.090413 5.674324 6.365593 6.123233 5.820108 7.171323 6.305885 5.034473 4.575127 6.032156 4.622906 5.116280 4.739686 5.642862 6.137128 5.668786 6.425331 3.265914 4.304063 2.732437 3.436434 1.511197 2.164479 2.162534 0.000000 3.921125 3.236257 4.754478 3.510981 4.536448 3.656188 2.965150 6.361353 6.803759 7.858657 6.320116 6.926107 7.059108 6.851293 8.142086 7.067173 6.171247 5.650623 7.205568 5.876896 5.570954 4.666735 5.769835 6.020054 5.903015 6.657266 3.997353 4.910828 3.373756 4.467437 2.530975 2.954067 3.428668 1.398523 0.000000 5.305639 4.711524 6.402120 4.733311 5.393514 4.111657 3.655582 6.007381 6.912436 7.873880 6.631225 7.271004 6.525856 6.000204 7.527585 6.812774 5.440290 5.136870 6.347978 4.772184 6.161364 6.010633 6.525392 7.081047 6.344215 7.313567 3.678064 4.638312 2.944913 3.631785 2.519755 3.146338 2.625835 1.397269 2.410569 0.000000 5.204400 4.402217 5.940378 4.861665 5.652552 4.809022 4.307919 7.613719 8.133897 9.199576 7.694434 8.215164 8.185126 7.867759 9.277988 8.155973 7.405135 6.940202 8.431064 6.993069 6.891848 5.883164 6.731897 6.867078 6.746934 7.703510 4.904519 5.707997 4.056733 5.418784 3.810801 4.231324 4.577612 2.421394 1.392894 2.782098 0.000000 3.163148 2.567817 3.827874 2.864829 4.135904 3.530164 2.728907 6.297335 6.499856 7.552282 5.926120 6.537903 7.092860 7.051892 8.166697 7.014944 6.257398 5.658873 7.299303 6.150567 5.108225 3.926245 5.411868 5.555785 5.736689 6.261162 4.253885 5.115167 3.842416 4.821313 2.738904 2.983895 3.784735 2.161009 1.092701 3.402660 2.156179 0.000000 6.314844 5.577686 7.327339 5.809233 6.366024 5.168913 4.813060 7.324396 8.228552 9.215849 7.954893 8.512031 7.734599 7.143760 8.748118 7.941712 6.810875 6.530938 7.713445 6.097304 7.377816 7.001027 7.395365 7.819535 7.142296 8.282632 4.654051 5.481717 3.714620 4.758817 3.806212 4.368957 4.014726 2.424422 2.787314 1.394192 2.411320 3.879948 0.000000 5.731156 5.252099 6.892798 5.116840 5.674824 4.324199 3.946253 5.633570 6.694510 7.573972 6.500312 7.167485 6.101316 5.481704 7.023975 6.537508 4.892006 4.700180 5.697044 4.092773 6.205359 6.401476 6.762492 7.452416 6.511004 7.444238 3.690074 4.623896 3.136041 3.325989 2.718570 3.319493 2.370526 2.158930 3.402670 1.093599 3.875686 4.307375 2.157158 0.000000 6.275296 5.452814 7.132599 5.864202 6.478390 5.462901 5.077949 8.038865 8.771453 9.813074 8.422521 8.932992 8.488701 8.000542 9.553648 8.552528 7.684479 7.320442 8.656903 7.090883 7.697562 6.948092 7.487696 7.723442 7.324567 8.458166 5.189813 5.965609 4.206697 5.545380 4.312789 4.808741 4.814287 2.801805 2.417372 2.414326 1.394903 3.405987 1.393541 3.403879 0.000000 5.552876 4.737717 6.099797 5.319846 6.105350 5.456749 4.979330 8.411019 8.806012 9.883253 8.327485 8.797900 8.987767 8.733991 10.090872 8.866657 8.302410 7.803472 9.345977 7.959889 7.442416 6.180392 7.113444 7.084815 7.198052 8.114289 5.693033 6.415333 4.873069 6.319289 4.683093 5.023426 5.538743 3.408008 2.153470 3.874058 1.091975 2.476917 3.402621 4.967651 2.160048 0.000000 7.326913 6.588784 8.371313 6.807713 7.248843 6.012654 5.744694 7.935608 8.958907 9.907532 8.751581 9.285203 8.240191 7.536733 9.202624 8.507788 7.334959 7.142847 8.161648 6.509728 8.232789 7.993183 8.202411 8.666977 7.845415 9.072355 5.299916 6.047772 4.354233 5.281250 4.675257 5.229603 4.692686 3.411086 3.879351 2.156376 3.403516 4.971983 1.092050 2.479847 2.159841 4.308177 0.000000 7.266015 6.399187 8.065183 6.891693 7.425153 6.461021 6.139090 9.088546 9.837026 10.884927 9.501890 9.967486 9.475137 8.944517 10.538069 9.507981 8.743120 8.400682 9.706961 8.111948 8.740476 7.910572 8.351386 8.512163 8.140896 9.357948 6.125551 6.817976 5.092329 6.510351 5.404764 5.879102 5.885744 3.893795 3.407052 3.405110 2.160560 4.306828 2.159374 4.306129 1.091991 2.490850 2.491061 0.000000 C16H24BINS(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9583699999999 AuxInfo=1/0/N:27,23,41,37,39,35,36,31,6,5,34,4,1,21,7,22;9,13,17,8/E:(4,5)(6,7);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4;4.3/rA:44nB4HHC3C3C3NC3CHHHCHHHCHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s9;s9;s8;s13;s13;s13;s8;s17;s17;s17;s1;s4s5;s5;s23;s23;s23;s6;s27;s27;s27;s7;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:-.6591,-1.823,1.4117;.2853,-2.5533,1.176;-1.1876,-2.0121,2.488;-.2498,-.2801,1.259;.0739,2.1775,1.5491;.7287,1.6714,.4693;.5277,.2935,.3367;-1.7399,2.3585,-1.5012;-2.7899,2.0537,-.4844;-3.8075,2.2489,-.8828;-2.7731,.9949,-.1803;-2.682,2.6813,.4157;-1.3632,3.7877,-1.7224;-.4576,3.8903,-2.3413;-2.1672,4.3481,-2.2439;-1.1907,4.3148,-.7683;-1.4796,1.3563,-2.5777;-1.5043,.3259,-2.1863;-2.2501,1.4021,-3.3757;-.5115,1.5285,-3.0797;-2.2449,-2.2027,-.2103;-.7705,.8982,2.3672;-.009,3.589,2.0324;.27,3.6669,3.0936;.6642,4.2396,1.4599;-1.0311,3.984,1.9239;1.5893,2.4014,-.5066;1.5861,3.4752,-.2894;2.6272,2.0389,-.4698;1.2174,2.2702,-1.5328;1.1527,-.483,-.7369;.62,-1.4416,-.7859;.9629,.0347,-1.6858;2.6336,-.693,-.5215;3.129,-1.0743,.7295;3.5244,-.5342,-1.5862;4.4934,-1.2882,.9103;2.441,-1.214,1.5669;4.8895,-.7541,-1.4076;3.1469,-.2335,-2.5676;5.3772,-1.129,-.1571;4.868,-1.5874,1.8914;5.5744,-.6273,-2.2486;6.4464,-1.2983,-.0137; 0.2389993 0.1722269 0.1327447 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= 1107 1107 1107 1107 1107 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1399.38210984877 -1399.57766183033 -0.195551981560 -1399.78026138540 -0.202599555068 -1399.78057711496 -0.000315729564 -1399.78067490020 -0.000097785235 -1399.78069677333 -0.000021873132 -1399.78069803150 -0.000001258167 -1399.78069816010 -0.000000128598 -1399.78069817158 -0.000000011488 -1399.78069817317 -0.000000001587 -1399.78069817348 -0.000000000306 -1399.78069817359 -0.000000000109 -1399.78069817 12 0.7550 1.210602897479e+03 -7.188906301519e+03 2.587735073925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570353580 LenY= 1569109240 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 B H H C C C N C C H H H C H H H C H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 1 1 1 13 1 1 1 13 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00001 0.00001 0.00001 -0.00008 0.00148 0.00229 0.00112 0.10003 -0.02571 0.02626 0.00604 0.00585 -0.02640 0.00358 0.02575 0.00840 -0.02607 0.00644 0.02761 0.00584 0.00000 0.00023 -0.00018 0.00027 0.00001 0.00031 0.00188 -0.00004 -0.00003 -0.00002 -0.00006 0.00000 0.00005 0.00017 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.01874 0.03119 0.04349 -0.08909 1.66905 2.56925 0.36051 112.45559 -28.89814 117.37386 27.00805 26.13201 -29.67776 16.01243 115.08516 37.53352 -29.30782 28.76648 123.41818 26.09227 0.00047 0.07922 -0.19996 1.21420 0.03649 1.39810 2.10803 -0.18382 -0.13354 -0.06903 -0.07210 0.01516 0.21386 0.19661 -0.01274 -0.00237 -0.00185 0.00534 0.00368 0.00486 -0.00004 0.00001 -0.00018 -0.00095 -0.00669 0.01113 0.01552 -0.03179 0.59556 0.91677 0.12864 40.12695 -10.31158 41.88191 9.63714 9.32455 -10.58976 5.71363 41.06525 13.39289 -10.45776 10.26460 44.03868 9.31037 0.00017 0.02827 -0.07135 0.43326 0.01302 0.49888 0.75220 -0.06559 -0.04765 -0.02463 -0.02573 0.00541 0.07631 0.07015 -0.00455 -0.00085 -0.00066 0.00191 0.00131 0.00173 -0.00002 0.00000 -0.00006 -0.00034 -0.00625 0.01040 0.01451 -0.02972 0.55674 0.85701 0.12025 37.51115 -9.63938 39.15171 9.00892 8.71670 -9.89943 5.34117 38.38828 12.51984 -9.77604 9.59547 41.16787 8.70344 0.00016 0.02642 -0.06670 0.40501 0.01217 0.46636 0.70316 -0.06132 -0.04454 -0.02303 -0.02405 0.00506 0.07134 0.06558 -0.00425 -0.00079 -0.00062 0.00178 0.00123 0.00162 -0.00001 0.00000 -0.00006 -0.00032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.000931 -0.000485 -0.000686 -0.001714 0.002665 0.001526 0.002954 0.469679 0.011741 0.011713 -0.000838 -0.001691 -0.011005 -0.001449 -0.005492 -0.006730 -0.009668 -0.007555 -0.005516 -0.002633 -0.001342 0.001872 -0.000851 -0.000730 -0.000263 -0.002044 0.007586 0.003999 0.003245 0.011740 0.000768 -0.000443 0.001913 0.001002 0.000430 0.000880 0.000341 0.000178 0.000552 0.001005 0.000388 0.000219 0.000455 0.000289 0.001074 0.000787 0.000486 0.000930 -0.010480 -0.002612 -0.002286 -0.459279 -0.009789 -0.008069 0.000141 -0.007870 0.018444 0.005234 0.011616 0.014541 -0.001673 0.013363 -0.002601 -0.004781 0.002209 -0.004009 -0.001419 -0.000788 -0.000475 -0.000982 -0.003988 -0.001715 -0.001741 -0.006379 0.001013 0.001893 0.000989 -0.000056 -0.000042 -0.000208 -0.000083 0.000029 -0.000170 -0.000316 -0.000114 -0.000083 -0.000174 -0.000103 -0.000143 -0.000302 0.000200 0.000784 0.007815 0.001086 -0.000669 -0.010400 -0.001953 -0.003644 0.000697 0.009561 -0.007439 -0.003786 -0.006124 -0.007812 0.011342 -0.005808 0.008117 0.007415 -0.000868 0.002137 0.002269 0.001517 0.000738 0.003026 -0.003598 -0.002284 -0.001504 -0.005361 -0.001780 -0.001449 -0.002902 -0.000945 -0.000389 -0.000671 -0.000258 -0.000207 -0.000382 -0.000688 -0.000274 -0.000137 -0.000281 -0.000186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.000414 -0.000551 -0.000095 -0.001504 -0.002124 -0.002616 -0.007004 -0.310657 0.000502 0.001429 0.009168 -0.002858 0.002809 0.010215 -0.002133 0.004764 -0.001217 -0.001407 0.000741 -0.005707 0.000282 -0.001826 0.000341 0.000313 0.001482 0.000294 0.001795 0.002690 -0.000354 0.000050 -0.003154 -0.001987 -0.004738 -0.001416 -0.000782 -0.000855 -0.000420 -0.000729 -0.000425 -0.000976 -0.000333 -0.000290 -0.000306 -0.000219 0.000289 0.000299 0.000107 0.001239 0.015065 0.004426 0.008732 0.745066 -0.011113 -0.006374 -0.007616 -0.010961 0.000481 -0.004326 0.001487 0.001499 0.002025 -0.000298 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-10-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1399.7806982 S2=0.754976 S2-1=0. S2A=0.75002 RMSD=7.546e-09 Dipole=-2.3205972,1.9723948,-2.0101967 Quadrupole=1.9640298,0.9613287,-2.9253585,5.3536806,-5.9104879,2.7144773 PG=C01[X(C16H24B1I1N1S1)] 0 0.8098038754 1.517445258 3.2191449948 0 1.6427462688 2.4041860339 3.1920371109 0 0.4108997494 1.2328479212 4.3298125506 0 -0.4269966164 1.8554757743 2.2561151733 0 -2.6822210421 2.186225707 1.2396218848 0 -1.6640996293 2.6066880529 0.4410685715 0 -0.4159223538 2.4085322879 1.0403504026 0 -1.5313151773 -0.2363247741 -1.0914744941 0 -1.8461537661 -1.0407451961 0.1262650291 0 -1.9136553596 -2.1232702296 -0.1103623046 0 -1.0672226906 -0.9396072381 0.8988840347 0 -2.8171530619 -0.7565235547 0.5645211894 0 -2.6388038766 0.0574758714 -2.0508998487 0 -2.3515093191 0.8091696562 -2.8033767121 0 -2.9470670965 -0.8493629983 -2.61216264 0 -3.5424381248 0.4183089102 -1.5302247852 0 -0.1164564023 -0.1910148276 -1.5682582745 0 0.5919703005 -0.1124304009 -0.7271569913 0 0.1601263384 -1.1140131946 -2.1198122488 0 0.0592980492 0.645110208 -2.2674115088 0 1.7827867067 -0.3687060219 2.3328362344 0 -2.0333959523 1.5591660263 2.7244621668 0 -4.1532659997 2.1806575096 0.977320264 0 -4.7072379669 2.6768202571 1.787911608 0 -4.3866506369 2.7045929049 0.0418682038 0 -4.5348636048 1.151412833 0.8906027046 0 -1.7564623276 3.2266813434 -0.9127798492 0 -2.7979172078 3.2490762186 -1.2519612363 0 -1.3673246033 4.2554920388 -0.9059974567 0 -1.1808425269 2.6481886229 -1.6495269029 0 0.8324484794 2.8064080099 0.3850173903 0 1.6458120614 2.2939037603 0.9150122896 0 0.8206761396 2.4098454158 -0.6382585313 0 1.0413693518 4.3030927137 0.3832418197 0 0.8154749339 5.059677946 1.5375455975 0 1.4927312463 4.9446390842 -0.7730672728 0 1.0342554068 6.4352662797 1.5308202765 0 0.4745194958 4.5677166487 2.4517227782 0 1.7177681539 6.3205373968 -0.7787491959 0 1.6694613821 4.3619410788 -1.6814655669 0 1.4860015447 7.0693747237 0.3734154546 0 0.8561052589 7.0150308805 2.4388652392 0 2.071538497 6.8089629864 -1.689166287 0 1.6580630527 8.1477206957 0.3704817382