Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 87 88 414 (5D, 7F) def2SVP 111 111 C1[X(C18H16BIN3)] C1[X(C18H16BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 395.9281699999999 0 2 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;34,29,33,30,32,31,28/E:(2,3)(6,7);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:39nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;;s29;s28s30;s31;s32;s29s33;s29;s30;s32;s33;s34;/rC:-1.0244,1.4453,-.4365;.1786,1.5046,-1.1474;1.1603,2.4402,-.8564;.9082,3.3301,.1891;-.285,3.2651,.9142;-1.2706,2.3225,.6198;2.0952,2.4642,-1.4157;1.6576,4.0805,.447;-.4515,3.9619,1.7381;-2.1762,2.264,1.2195;.1485,.4596,-2.0829;-1.0207,-.2442,-1.9626;-1.7298,.3833,-.9868;-2.9698,-.1595,-.6157;-3.9642,.6372,-.0359;-3.221,-1.5183,-.8556;-5.1768,.0651,.3432;-3.8123,1.7087,.0857;-4.4404,-2.0715,-.4821;-2.4501,-2.1202,-1.3357;-5.4212,-1.2897,.1304;-5.9451,.6965,.7947;-4.6249,-3.1315,-.6705;-6.3744,-1.7316,.4263;1.1331,.1045,-3.0399;2.105,.8076,-3.1266;.9342,-.8573,-3.7298;3.2557,-.8518,-.1048;-.7088,-1.5412,1.5335;.447,-1.6083,.756;1.5046,-.7395,1.029;1.4106,.1965,2.0603;.2478,.2544,2.8259;-.8122,-.6125,2.5666;-1.5393,-2.2165,1.3202;.5171,-2.3295,-.0599;2.2351,.8815,2.2633;.1722,.9918,3.6279;-1.7237,-.5623,3.1655; /usr/local/CompChem/Gaussian/g16/g16 Output=38_PhI_a.log chk=38_PhI_a.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 12 12 12 12 12 12 1 1 1 1 14 14 14 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 2 2 2 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 13 14 14 15 15 16 16 16 17 17 19 19 20 21 25 25 28 29 29 29 30 30 31 32 32 33 33 34 2 6 13 3 11 4 7 5 8 6 9 10 12 25 13 14 15 16 17 18 19 20 35 21 22 21 23 35 24 26 27 31 30 34 35 31 36 32 33 37 34 38 39 1.3986 1.3949 1.3886 1.387 1.4029 1.3959 1.0897 1.3977 1.0914 1.3952 1.0918 1.0877 1.37 1.4183 1.3597 1.4035 1.3999 1.4025 1.3933 1.089 1.3901 1.0896 2.8373 1.3931 1.0921 1.3958 1.0922 2.8093 1.0915 1.2027 1.2003 2.0892 1.3946 1.3931 1.0915 1.3956 1.0912 1.3959 1.3934 1.091 1.3937 1.092 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 12 11 1 1 12 13 13 15 14 14 17 14 14 14 19 19 15 15 21 16 16 21 17 17 19 11 11 26 30 30 34 29 29 31 28 28 30 31 31 33 32 32 34 29 29 33 16 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 25 13 12 14 14 15 16 16 17 18 18 19 20 35 20 35 21 22 22 21 23 23 19 24 24 26 27 27 34 35 35 31 36 36 30 32 32 33 37 37 34 38 38 33 39 39 29 29 120.6658 105.541 133.7394 122.0572 106.7939 131.1125 117.3409 120.9603 121.6924 120.8711 119.4207 119.7063 121.6658 119.4688 118.8634 117.3874 122.0424 120.5405 110.0253 128.4313 121.5424 105.7235 111.8659 129.7756 118.1653 121.1339 119.1899 119.6647 119.8195 120.4628 119.6746 119.7853 118.9397 90.0614 121.275 102.468 120.693 119.1668 120.1308 120.7536 119.2105 120.0357 119.241 120.3632 120.3899 117.6026 118.2591 124.1186 120.4678 119.4682 120.0609 119.276 120.1234 120.5995 119.7082 119.5638 120.7253 119.3411 120.5074 120.1503 120.4368 119.3013 120.2605 119.7511 119.9618 120.2861 116.655 114.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 13 15 15 15 14 14 18 18 14 14 20 20 35 35 14 19 15 15 22 22 16 16 23 23 34 34 35 35 30 30 35 35 30 30 34 34 29 29 36 36 28 28 30 30 31 31 37 37 32 32 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 25 25 25 25 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 35 35 21 21 21 21 21 21 21 21 30 30 30 30 34 34 34 34 35 35 35 35 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 12 25 5 8 5 8 6 9 6 9 1 10 1 10 13 13 26 27 26 27 1 14 15 16 15 16 17 18 17 18 19 20 35 19 20 35 21 22 21 22 21 23 21 23 21 23 29 29 19 24 19 24 17 24 17 24 31 36 31 36 33 39 33 39 16 20 16 20 28 32 28 32 33 37 33 37 34 38 34 38 29 39 29 39 -1.1671 176.8638 -178.8499 -0.819 1.1459 -176.881 178.0553 0.0284 2.0059 176.7769 -175.2351 -0.4641 0.3174 179.4089 -177.1803 1.9113 -0.5893 179.7824 177.1956 -2.4327 0.4935 -179.9957 -178.591 0.9198 -0.482 179.0039 -179.9914 -0.5055 -0.3467 177.7115 -179.8356 -1.7775 1.7746 -178.567 -3.7653 177.7816 176.6444 -1.8086 -2.3574 -177.8004 30.0789 -151.1557 -155.4265 23.3388 -178.8926 3.5025 2.3478 -175.257 179.4196 -0.6646 74.9793 -1.7966 178.1192 -106.2369 -1.1233 179.9923 176.5005 -2.3838 0.0097 -179.8049 -179.9041 0.2813 97.3533 -82.4613 -30.5534 -151.1498 -0.6585 -179.78 178.2151 -0.9064 1.2185 -179.6602 -178.9684 0.1529 0.3982 -179.2295 179.7607 0.133 -0.0919 179.5566 -179.4506 0.1978 -79.2444 -54.7228 100.1207 124.6424 178.8889 -0.507 -1.4853 179.1189 -179.0905 1.3026 0.3063 -179.3007 0.0065 -179.5552 179.6149 0.0532 -0.1127 -179.76 179.4448 -0.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 438 A 414 A 729 438 2131.1918649429 39 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 9 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.01194 0.01568 0.01676 0.01753 0.01792 0.01805 0.01916 0.01950 0.01987 0.02006 0.02008 0.02049 0.02085 0.02123 0.02129 0.02135 0.02138 0.02143 0.02154 0.02154 0.02156 0.02159 0.02162 0.02164 0.02170 0.02174 0.02177 0.02177 0.02180 0.02193 0.02204 0.02326 0.03168 0.03914 0.05103 0.12179 0.14520 0.15844 0.15922 0.15987 0.15997 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16021 0.17060 0.17883 0.19877 0.21947 0.21991 0.22003 0.22056 0.22088 0.22637 0.22921 0.24460 0.24479 0.24608 0.24643 0.24964 0.25002 0.25083 0.25286 0.33259 0.33353 0.34557 0.34568 0.34584 0.34601 0.34605 0.34637 0.34652 0.34667 0.34694 0.34769 0.34852 0.35011 0.35269 0.39734 0.41061 0.41963 0.42081 0.42482 0.42697 0.42786 0.43629 0.44931 0.45415 0.45750 0.45796 0.46042 0.46270 0.46395 0.46412 0.46655 0.46693 0.46888 0.47092 0.47446 0.48442 0.49645 0.51448 1.17665 -7.39854558e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.64300 2.63599 2.62412 2.62111 2.65101 2.63795 2.05922 2.64132 2.06245 2.63654 2.06322 2.05556 2.58892 2.68014 2.56953 2.65220 2.64545 2.65037 2.63290 2.05795 2.62699 2.05898 5.35987 2.63254 2.06383 2.63769 2.06399 5.30921 2.06269 2.27271 2.26825 3.98028 2.63572 2.63258 2.06260 2.63589 2.06187 2.63646 2.63349 2.06150 2.63377 2.06367 2.06327 2.10605 1.84204 2.33415 2.13028 1.86391 2.28836 2.04798 2.11112 2.12396 2.10962 2.08428 2.08926 2.12346 2.08512 2.07457 2.04878 2.13001 2.10388 1.92031 2.24152 2.12133 1.84521 1.95241 2.26500 2.06242 2.11418 2.08028 2.08853 2.09125 2.10246 2.08873 2.09066 2.07587 1.57169 2.11665 1.78768 2.10649 2.07985 2.09667 2.10754 2.08063 2.09502 2.08115 2.10074 2.10120 2.05254 2.06399 2.16632 2.10256 2.08512 2.09544 2.07951 2.09759 2.10607 2.08742 2.08477 2.11094 2.08066 2.10447 2.09804 2.10201 2.08223 2.09892 2.09067 2.09342 2.09908 2.03612 1.99323 -0.02022 3.08695 -3.12128 -0.01411 0.01996 -3.08721 3.10750 0.00033 0.03500 3.08557 -3.05834 -0.00777 0.00540 3.13096 -3.09245 0.03312 -0.01059 3.13725 3.09228 -0.04306 0.00864 -3.14148 -3.11681 0.01627 -0.00832 3.12426 -3.14137 -0.00879 -0.00613 3.10158 -3.13877 -0.03105 0.03127 -3.11607 -0.06571 3.10288 3.08277 -0.03183 -0.04132 -3.10359 0.52492 -2.63819 -2.71251 0.40757 -3.12229 0.06109 0.04092 -3.05888 3.13153 -0.01160 1.30965 -0.03126 3.10880 -1.85314 -0.01962 3.14148 3.08052 -0.04158 0.00009 -3.13823 -3.13992 0.00494 1.69842 -1.43990 -0.53406 -2.63874 -0.01145 -3.13771 3.11045 -0.01580 0.02127 -3.13566 -3.12362 0.00263 0.00676 -3.12813 3.13698 0.00210 -0.00153 3.13385 -3.13169 0.00369 -1.38104 -0.95305 1.74923 2.17723 3.12231 -0.00864 -0.02602 3.12621 -3.12575 0.02282 0.00522 -3.12940 0.00015 -3.13378 3.13479 0.00086 -0.00197 -3.13733 3.13189 -0.00347 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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-0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00006 -0.00003 -0.00003 -0.00007 -0.00007 0.00005 0.00001 0.00010 0.00006 0.00008 -0.00003 0.00003 -0.00007 -0.00002 0.00004 -0.00003 0.00003 0.00004 -0.00001 0.00004 -0.00000 0.00006 0.00002 0.00000 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00018 0.00020 -0.00024 0.00015 -0.00005 0.00004 -0.00006 -0.00007 -0.00017 -0.00017 0.00004 0.00006 0.00005 0.00007 -0.00006 -0.00002 0.00000 -0.00007 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00003 -0.00013 -0.00014 -0.00018 -0.00020 0.00000 0.00004 0.00000 0.00004 -0.00002 -0.00004 -0.00005 -0.00008 0.00002 0.00001 0.00005 0.00004 0.00003 0.00001 0.00004 0.00002 2.64300 2.63600 2.62414 2.62111 2.65101 2.63794 2.05922 2.64132 2.06245 2.63654 2.06322 2.05555 2.58892 2.68014 2.56953 2.65220 2.64546 2.65038 2.63290 2.05794 2.62699 2.05898 5.35985 2.63254 2.06383 2.63769 2.06399 5.30925 2.06269 2.27270 2.26825 3.98027 2.63571 2.63258 2.06260 2.63588 2.06187 2.63645 2.63349 2.06150 2.63377 2.06367 2.06327 2.10604 1.84203 2.33418 2.13028 1.86391 2.28835 2.04799 2.11112 2.12396 2.10961 2.08428 2.08926 2.12345 2.08512 2.07457 2.04879 2.13002 2.10386 1.92032 2.24152 2.12133 1.84521 1.95242 2.26501 2.06240 2.11419 2.08028 2.08852 2.09125 2.10247 2.08871 2.09066 2.07589 1.57168 2.11664 1.78763 2.10650 2.07985 2.09667 2.10754 2.08062 2.09502 2.08115 2.10074 2.10120 2.05253 2.06398 2.16632 2.10256 2.08510 2.09547 2.07950 2.09760 2.10607 2.08741 2.08478 2.11095 2.08065 2.10446 2.09805 2.10201 2.08223 2.09892 2.09066 2.09342 2.09908 2.03606 1.99318 -0.02025 3.08692 -3.12135 -0.01418 0.02001 -3.08720 3.10760 0.00039 0.03508 3.08555 -3.05830 -0.00784 0.00537 3.13100 -3.09248 0.03315 -0.01055 3.13724 3.09233 -0.04307 0.00870 -3.14146 -3.11680 0.01622 -0.00837 3.12423 -3.14137 -0.00877 -0.00614 3.10161 -3.13880 -0.03104 0.03127 -3.11602 -0.06589 3.10308 3.08253 -0.03168 -0.04137 -3.10355 0.52486 -2.63826 -2.71268 0.40739 -3.12224 0.06116 0.04097 -3.05881 3.13147 -0.01162 1.30965 -0.03133 3.10877 -1.85314 -0.01962 3.14147 3.08049 -0.04160 0.00013 -3.13821 -3.13993 0.00492 1.69841 -1.43993 -0.53410 -2.63877 -0.01148 -3.13772 3.11043 -0.01581 0.02129 -3.13567 -3.12359 0.00264 0.00677 -3.12812 3.13694 0.00205 -0.00157 3.13382 -3.13168 0.00371 -1.38117 -0.95319 1.74905 2.17703 3.12231 -0.00861 -0.02602 3.12625 -3.12577 0.02277 0.00517 -3.12948 0.00017 -3.13377 3.13484 0.00090 -0.00194 -3.13731 3.13192 -0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000745 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.447176e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 13 14 14 15 15 16 16 16 17 17 19 19 20 21 25 25 28 29 29 29 30 30 31 32 32 33 33 34 2 6 13 3 11 4 7 5 8 6 9 10 12 25 13 14 15 16 17 18 19 20 35 21 22 21 23 35 24 26 27 31 30 34 35 31 36 32 33 37 34 38 39 1.3986 1.3949 1.3886 1.387 1.4029 1.3959 1.0897 1.3977 1.0914 1.3952 1.0918 1.0878 1.37 1.4183 1.3597 1.4035 1.3999 1.4025 1.3933 1.089 1.3901 1.0896 2.8363 1.3931 1.0921 1.3958 1.0922 2.8095 1.0915 1.2027 1.2003 2.1063 1.3948 1.3931 1.0915 1.3949 1.0911 1.3952 1.3936 1.0909 1.3937 1.092 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 12 11 1 1 12 13 13 15 14 14 17 14 14 14 19 19 15 15 21 16 16 21 17 17 19 11 11 26 30 30 34 29 29 31 28 28 30 31 31 33 32 32 34 29 29 33 16 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 25 13 12 14 14 15 16 16 17 18 18 19 20 35 20 35 21 22 22 21 23 23 19 24 24 26 27 27 34 35 35 31 36 36 30 32 32 33 37 37 34 38 38 33 39 39 29 29 120.6677 105.5413 133.737 122.056 106.7942 131.1132 117.3409 120.9584 121.6942 120.8722 119.4203 119.7057 121.665 119.4688 118.8642 117.3864 122.0404 120.5435 110.0258 128.4298 121.5434 105.7229 111.865 129.7749 118.168 121.1333 119.1912 119.6641 119.8197 120.462 119.6753 119.7862 118.9388 90.0513 121.2749 102.4264 120.6933 119.1668 120.1304 120.7529 119.2112 120.0357 119.2412 120.3633 120.3896 117.6016 118.2577 124.121 120.4681 119.4687 120.06 119.1469 120.1832 120.6688 119.6006 119.4486 120.948 119.2129 120.5771 120.2089 120.4362 119.3029 120.2594 119.7863 119.9442 120.2685 116.6608 114.2039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 13 15 15 15 14 14 18 18 14 14 20 20 35 35 14 19 15 15 22 22 16 16 23 23 34 34 35 35 30 30 35 35 30 30 34 34 29 29 36 36 28 28 30 30 31 31 37 37 32 32 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 25 25 25 25 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 35 35 21 21 21 21 21 21 21 21 30 30 30 30 34 34 34 34 35 35 35 35 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 12 25 5 8 5 8 6 9 6 9 1 10 1 10 13 13 26 27 26 27 1 14 15 16 15 16 17 18 17 18 19 20 35 19 20 35 21 22 21 22 21 23 21 23 21 23 29 29 19 24 19 24 17 24 17 24 31 36 31 36 33 39 33 39 16 20 16 20 28 32 28 32 33 37 33 37 34 38 34 38 29 39 29 -1.1583 176.8694 -178.8363 -0.8085 1.1438 -176.884 178.0468 0.019 2.0055 176.7904 -175.2298 -0.4449 0.3091 179.3909 -177.1844 1.8974 -0.6066 179.7514 177.1746 -2.4674 0.4948 -179.9934 -178.5798 0.932 -0.4767 179.0068 -179.9872 -0.5036 -0.3514 177.7075 -179.838 -1.7791 1.7914 -178.5377 -3.765 177.7818 176.6297 -1.8235 -2.3675 -177.8223 30.0755 -151.1571 -155.4155 23.3519 -178.8939 3.5004 2.3446 -175.2611 179.4234 -0.6647 75.0373 -1.7909 178.121 -106.177 -1.1241 179.9933 176.5005 -2.3821 0.0054 -179.8071 -179.9043 0.2832 97.3121 -82.5004 -30.5996 -151.1888 -0.6562 -179.7773 178.2156 -0.9055 1.2188 -179.6603 -178.9702 0.1507 0.3871 -179.2288 179.736 0.1201 -0.0874 179.5564 -179.4324 0.2114 -79.1279 -54.6055 100.2237 124.746 178.8953 -0.4953 -1.4907 179.1187 -179.0924 1.3072 0.2991 -179.3013 0.0084 -179.5525 179.6103 0.0494 -0.1129 -179.7556 179.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393854189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.9281699999999 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4.269948 4.032342 3.650601 3.472906 3.721296 4.130574 4.009186 3.724047 4.119828 4.738040 4.841287 5.453075 5.151098 6.038234 6.615829 6.727122 7.699083 6.479700 7.798336 6.626958 8.238339 8.311966 8.471441 9.182136 5.474660 5.395383 6.377068 3.117012 3.882630 3.416897 2.164479 1.090901 2.159165 3.407797 4.974073 4.320081 0.000000 4.263651 4.806225 4.818632 4.226375 3.571910 3.593737 5.598820 4.679116 3.576829 3.597158 5.739128 5.851114 5.030312 5.405375 5.537608 6.158491 6.344838 5.379943 6.896012 6.419794 6.979951 6.747443 7.647935 7.779160 6.799030 7.032699 7.628636 5.194215 3.403120 3.884699 3.393474 2.150423 1.092047 2.160784 4.306868 4.975717 2.476970 0.000000 4.185036 5.149906 5.791364 5.564286 4.669504 3.875854 6.690883 6.356491 4.912969 3.462249 5.668410 5.188519 4.260913 4.003250 4.088551 4.397423 4.503894 4.360488 4.792649 4.819857 4.838747 5.002404 5.453212 5.522362 6.867491 7.495543 7.399282 5.978564 2.156688 3.407733 3.872402 3.409053 2.160703 1.091834 2.484832 4.307200 4.309853 2.494373 0.000000 C18H16BIN3(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 0 395.9281699999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;34,29,33,30,32,31,28/E:(2,3)(6,7);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:39nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;;s29;s28s30;s31;s32;s29s33;s29;s30;s32;s33;s34;/rC:-1.026,1.4435,-.4403;.1777,1.5011,-1.1501;1.159,2.4376,-.8604;.9056,3.3302,.1825;-.2884,3.267,.9064;-1.2735,2.3234,.6134;2.0946,2.4601,-1.4186;1.6546,4.0814,.4392;-.4559,3.966,1.7282;-2.1798,2.2663,1.2122;.1487,.4538,-2.083;-1.0203,-.2501,-1.9619;-1.7306,.3799,-.9885;-2.9709,-.162,-.6174;-3.9662,.6362,-.041;-3.2218,-1.5215,-.8537;-5.1791,.065,.3382;-3.8144,1.708,.0778;-4.4416,-2.0738,-.4802;-2.4502,-2.1248,-1.3311;-5.4231,-1.2904,.1289;-5.948,.6976,.787;-4.6257,-3.1343,-.6658;-6.3767,-1.7315,.4249;1.1342,.0968,-3.0384;2.1058,.8001,-3.1263;.9363,-.8669,-3.726;3.2635,-.8509,-.104;-.7148,-1.5371,1.5398;.4417,-1.606,.7632;1.4969,-.7358,1.0372;1.4044,.2027,2.0653;.2406,.2618,2.8296;-.8189,-.606,2.5708;-1.5453,-2.2126,1.3272;.5134,-2.3286,-.0512;2.2289,.888,2.267;.1637,1.0008,3.63;-1.731,-.5546,3.1687; 0.3541689 0.1388272 0.1326330 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= 436 436 436 436 436 MxSgAt= 39 MxSgA2= 39. 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= 436 436 436 436 436 MxSgAt= 39 MxSgA2= 39. 1 0.7623 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 C C C C C C H H H H N N N C C C C H C H C H H H B H H I C C C C C C H H H H H 13 13 13 13 13 13 1 1 1 1 14 14 14 13 13 13 13 1 13 1 13 1 1 1 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.01820 0.00080 -0.00221 0.00667 -0.00562 0.01031 -0.00007 -0.00065 0.00016 -0.00088 -0.02444 0.20144 0.03724 -0.01543 0.00989 0.00872 -0.00739 -0.00070 -0.00782 -0.00078 0.00949 0.00038 0.00042 -0.00076 0.02295 -0.00283 -0.00261 0.00000 0.00015 0.00019 -0.00023 0.00026 -0.00006 0.00014 -0.00000 0.00006 -0.00001 0.00000 -0.00000 -20.46513 0.90187 -2.48869 7.49911 -6.31291 11.58505 -0.31704 -2.91688 0.71270 -3.91505 -7.89616 65.08768 12.03172 -17.35086 11.12165 9.80651 -8.30603 -3.14287 -8.79374 -3.47892 10.67226 1.71424 1.87744 -3.37507 32.92275 -12.64683 -11.65784 0.00308 0.17423 0.21592 -0.25631 0.29643 -0.06405 0.15510 -0.01108 0.26211 -0.05916 0.00716 -0.01308 -7.30247 0.32181 -0.88803 2.67587 -2.25260 4.13383 -0.11313 -1.04082 0.25431 -1.39699 -2.81755 23.22490 4.29322 -6.19122 3.96848 3.49921 -2.96380 -1.12145 -3.13783 -1.24136 3.80813 0.61168 0.66992 -1.20431 11.74766 -4.51270 -4.15981 0.00110 0.06217 0.07704 -0.09146 0.10577 -0.02286 0.05534 -0.00395 0.09353 -0.02111 0.00255 -0.00467 -6.82643 0.30083 -0.83014 2.50143 -2.10576 3.86436 -0.10575 -0.97297 0.23773 -1.30592 -2.63388 21.71091 4.01335 -5.78763 3.70978 3.27110 -2.77059 -1.04835 -2.93328 -1.16044 3.55988 0.57181 0.62625 -1.12580 10.98185 -4.21853 -3.88864 0.00103 0.05812 0.07202 -0.08550 0.09888 -0.02137 0.05173 -0.00370 0.08743 -0.01973 0.00239 -0.00436 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 0.003526 -0.004777 -0.002748 -0.011648 0.003194 -0.011641 0.001160 0.000692 0.000018 0.000549 -0.021129 -0.324875 -0.091109 0.018882 -0.016805 -0.015943 0.009400 -0.000818 0.009855 0.002753 -0.011228 0.001030 0.001919 0.003228 -0.010093 0.008685 -0.004685 0.001036 -0.001641 -0.001317 0.000283 -0.000370 -0.000565 -0.001514 -0.001819 -0.001108 -0.000015 -0.000552 -0.000910 0.001289 0.005858 0.003555 0.006697 -0.001397 0.009675 0.000622 0.001374 -0.000086 -0.001953 0.005263 0.042825 0.015888 0.003941 -0.026308 -0.026620 0.010785 0.002134 0.009357 0.003316 -0.023248 -0.000111 -0.000846 -0.002725 -0.007247 -0.002903 0.001711 -0.002094 -0.001569 -0.001725 -0.001658 -0.001391 -0.001089 -0.001219 -0.000218 0.001049 -0.000630 -0.000734 -0.000919 -0.004815 -0.001082 -0.000808 0.004951 -0.001797 0.001966 -0.001781 -0.002067 0.000069 0.001404 0.015865 0.282051 0.075221 -0.022823 0.043113 0.042563 -0.020185 -0.001316 -0.019212 -0.006069 0.034475 -0.000918 -0.001073 -0.000503 0.017341 -0.005782 0.002973 0.001058 0.003209 0.003042 0.001375 0.001761 0.001654 0.002733 0.002037 0.000059 0.000645 0.001287 0.001830 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 0.023310 -0.001155 -0.000402 -0.016664 0.005813 -0.028589 0.003016 0.003085 0.000380 -0.001179 -0.041499 -0.569191 -0.175904 0.009183 -0.002585 0.003785 0.003998 -0.001209 0.004469 0.005133 -0.007003 0.001142 0.001161 0.002625 -0.038432 0.007032 -0.003167 -0.000738 -0.000208 -0.001596 -0.000489 -0.000543 0.000222 -0.000208 0.000323 -0.002984 0.000163 0.000092 0.000045 -0.018507 0.011695 0.003242 0.019014 -0.004657 0.025424 0.000335 0.002017 -0.000552 -0.003640 0.055500 0.644850 0.183959 -0.021480 0.017081 0.020289 -0.013596 -0.001254 -0.014912 -0.002262 0.027939 -0.000833 -0.001358 -0.001012 0.039142 -0.002265 -0.002254 0.002516 0.001037 0.002717 0.002379 0.002405 0.000614 0.000534 -0.000343 0.002425 0.001197 0.000470 -0.000283 0.043159 -0.005523 -0.002016 -0.027304 0.008468 -0.033818 0.001068 0.000198 0.001058 0.000714 -0.075249 -0.909335 -0.251853 0.013991 -0.007083 -0.002427 0.006795 0.001934 0.006817 -0.001665 -0.018481 -0.000140 -0.000400 -0.001774 -0.056134 -0.005470 0.007252 -0.000439 -0.002060 -0.002711 -0.000392 -0.000740 0.000368 -0.000900 -0.002855 -0.004067 0.000161 0.000185 -0.000451 0.4272 -0.63 0.6485 0.8912 0.1725 -0.4195 0.1525 0.7572 0.6352 -0.0589 0.0168 0.0422 -7.909 2.248 5.661 -2.822 0.802 2.02 -2.638 0.75 1.888 1 C 13 0.7351 -0.1344 -0.6645 0.487 0.7866 0.3797 0.4716 -0.6027 0.6436 -0.0151 0.0025 0.0127 -2.031 0.332 1.699 -0.725 0.119 0.606 -0.678 0.111 0.567 2 C 13 0.7802 -0.1055 -0.6165 0.5765 0.5036 0.6434 -0.2426 0.8575 -0.4537 -0.0053 5.0E-4 0.0047 -0.705 0.07 0.636 -0.252 0.025 0.227 -0.235 0.023 0.212 3 C 13 0.7555 -0.1548 -0.6366 0.511 0.7473 0.4247 -0.41 0.6462 -0.6437 -0.0243 -0.0202 0.0445 -3.255 -2.713 5.967 -1.161 -0.968 2.129 -1.086 -0.905 1.991 4 C 13 -0.4083 0.6507 -0.6402 0.7106 -0.2137 -0.6703 0.573 0.7286 0.3752 -0.0134 0.0058 0.0075 -1.795 0.784 1.011 -0.64 0.28 0.361 -0.599 0.261 0.337 5 C 13 0.8826 0.3612 -0.301 -0.0139 0.6599 0.7512 -0.4699 0.6588 -0.5875 -0.032 -0.0282 0.0602 -4.295 -3.786 8.082 -1.533 -1.351 2.884 -1.433 -1.263 2.696 6 C 13 0.4477 -0.6291 0.6354 -0.5334 0.3825 0.7545 0.7177 0.6767 0.1643 -0.0026 -0.0015 0.0041 -1.389 -0.788 2.177 -0.496 -0.281 0.777 -0.463 -0.263 0.726 7 H 1 -0.5885 0.3364 0.7352 -0.4307 0.6391 -0.6372 0.6842 0.6917 0.2312 -0.0036 -9.0E-4 0.0045 -1.916 -0.481 2.397 -0.684 -0.172 0.855 -0.639 -0.161 0.8 8 H 1 -0.4264 0.645 -0.6342 0.889 0.4281 -0.1624 -0.1667 0.6331 0.7559 -0.0014 3.0E-4 0.0011 -0.735 0.161 0.575 -0.262 0.057 0.205 -0.245 0.054 0.192 9 H 1 0.7068 0.4842 0.5157 -0.2542 0.8542 -0.4535 -0.6601 0.1894 0.7269 -0.0029 -0.002 0.0049 -1.555 -1.057 2.612 -0.555 -0.377 0.932 -0.519 -0.353 0.871 10 H 1 -0.4083 0.53 0.7432 0.7998 0.6001 0.0114 0.44 -0.5991 0.6689 -0.0683 -0.0515 0.1198 -2.634 -1.985 4.619 -0.94 -0.708 1.648 -0.878 -0.662 1.541 11 N 14 0.1003 0.7782 0.62 0.8979 0.1977 -0.3934 0.4287 -0.5961 0.6789 -0.755 -0.7327 1.4877 -29.119 -28.26 57.379 -10.39 -10.084 20.474 -9.713 -9.427 19.14 12 N 14 0.7669 0.6383 0.0663 -0.4649 0.4813 0.7431 0.4424 -0.6007 0.6659 -0.2216 -0.203 0.4246 -8.547 -7.83 16.377 -3.05 -2.794 5.844 -2.851 -2.612 5.463 13 N 14 0.378 -0.3638 0.8513 -2.0E-4 0.9195 0.393 0.9258 0.1487 -0.3475 -0.0383 0.0099 0.0284 -5.145 1.331 3.814 -1.836 0.475 1.361 -1.716 0.444 1.272 14 C 13 0.1378 0.9882 0.0661 0.9568 -0.1156 -0.2666 0.2559 -0.1 0.9615 -0.0271 -0.0213 0.0484 -3.642 -2.852 6.494 -1.3 -1.018 2.317 -1.215 -0.951 2.166 15 C 13 -0.4974 0.8509 0.1691 0.8149 0.5251 -0.2454 0.2976 -0.0157 0.9546 -0.0293 -0.0196 0.0489 -3.934 -2.632 6.566 -1.404 -0.939 2.343 -1.312 -0.878 2.19 16 C 13 0.3613 -0.2015 0.9104 -0.3018 0.8985 0.3187 0.8822 0.3899 -0.2639 -0.0271 0.0119 0.0152 -3.635 1.59 2.044 -1.297 0.567 0.729 -1.212 0.53 0.682 17 C 13 0.4618 -0.2351 0.8553 0.8157 0.4912 -0.3054 -0.3483 0.8387 0.4186 -0.0025 -0.0011 0.0036 -1.347 -0.574 1.921 -0.481 -0.205 0.686 -0.449 -0.192 0.641 18 H 1 0.3863 -0.2142 0.8972 -0.1548 0.9438 0.292 0.9093 0.2517 -0.3314 -0.0273 0.0107 0.0165 -3.658 1.44 2.218 -1.305 0.514 0.791 -1.22 0.48 0.74 19 C 13 0.2034 0.0586 0.9773 -0.7026 0.7039 0.1041 0.6818 0.7079 -0.1843 -0.0066 -0.0021 0.0087 -3.542 -1.096 4.638 -1.264 -0.391 1.655 -1.182 -0.366 1.547 20 H 1 -0.1964 0.9146 0.3534 0.8907 0.3171 -0.3257 0.41 -0.2508 0.8769 -0.0289 -0.0239 0.0528 -3.876 -3.212 7.088 -1.383 -1.146 2.529 -1.293 -1.071 2.364 21 C 13 0.4549 -0.334 0.8256 -0.308 0.8108 0.4977 0.8356 0.4807 -0.266 -0.0013 -6.0E-4 0.002 -0.705 -0.337 1.041 -0.251 -0.12 0.372 -0.235 -0.112 0.347 22 H 1 0.3903 -0.1154 0.9134 -0.2487 0.942 0.2253 0.8865 0.3151 -0.339 -0.0016 -0.0012 0.0029 -0.855 -0.666 1.521 -0.305 -0.238 0.543 -0.285 -0.222 0.507 23 H 1 -0.2677 0.8957 0.3552 0.4029 -0.2308 0.8857 0.8752 0.3802 -0.2991 -0.0042 -5.0E-4 0.0047 -2.248 -0.267 2.515 -0.802 -0.095 0.898 -0.75 -0.089 0.839 24 H 1 0.2801 0.8231 0.4939 0.8354 0.0444 -0.5478 0.4729 -0.5661 0.6752 -0.054 -0.0378 0.0918 -9.247 -6.472 15.719 -3.3 -2.309 5.609 -3.085 -2.159 5.243 25 B 11 -0.1638 0.6763 0.7182 0.4886 -0.5769 0.6546 0.857 0.4581 -0.2359 -0.0104 -0.0027 0.0131 -5.558 -1.415 6.972 -1.983 -0.505 2.488 -1.854 -0.472 2.326 26 H 1 0.8142 0.5354 -0.2245 0.5276 -0.5208 0.6711 -0.2424 0.6649 0.7065 -0.0061 -0.0044 0.0106 -3.279 -2.361 5.64 -1.17 -0.843 2.013 -1.094 -0.788 1.881 27 H 1 0.2768 0.9574 -0.0828 -0.6556 0.2511 0.7121 0.7025 -0.1428 0.6972 -0.0023 -0.0014 0.0037 -0.244 -0.152 0.396 -0.087 -0.054 0.141 -0.081 -0.051 0.132 28 I 127 -0.2792 0.8831 0.3771 0.9437 0.3249 -0.062 0.1772 -0.3386 0.9241 -0.0024 -0.0018 0.0042 -0.32 -0.239 0.559 -0.114 -0.085 0.199 -0.107 -0.08 0.186 29 C 13 0.5233 0.8409 0.1382 0.7473 -0.3749 -0.5486 0.4095 -0.3904 0.8246 -0.0032 -0.0025 0.0057 -0.425 -0.337 0.762 -0.151 -0.12 0.272 -0.142 -0.112 0.254 30 C 13 0.4897 0.8314 -0.2624 0.6119 -0.5422 -0.5758 0.621 -0.1214 0.7743 -0.0018 -0.0015 0.0033 -0.245 -0.204 0.449 -0.087 -0.073 0.16 -0.082 -0.068 0.15 31 C 13 0.8432 0.1298 -0.5217 -0.0106 0.9743 0.2252 0.5375 -0.1843 0.8229 -0.0019 -0.0016 0.0035 -0.261 -0.209 0.469 -0.093 -0.075 0.167 -0.087 -0.07 0.157 32 C 13 -0.2826 0.9571 -0.0631 0.925 0.2546 -0.2821 0.254 0.1381 0.9573 -0.0012 -7.0E-4 0.0019 -0.158 -0.093 0.251 -0.056 -0.033 0.09 -0.053 -0.031 0.084 33 C 13 0.9119 0.4094 -0.0272 -0.391 0.8871 0.2452 0.1245 -0.213 0.9691 -0.0016 -0.0014 0.003 -0.218 -0.185 0.403 -0.078 -0.066 0.144 -0.073 -0.062 0.134 34 C 13 -0.2237 0.8153 0.5341 0.9714 0.1417 0.1904 -0.0795 -0.5615 0.8237 -0.0022 -0.0018 0.004 -1.162 -0.981 2.143 -0.414 -0.35 0.765 -0.387 -0.327 0.715 35 H 1 0.2314 0.7218 0.6522 0.8639 0.1559 -0.479 -0.4474 0.6743 -0.5875 -0.0036 -0.003 0.0066 -1.911 -1.596 3.507 -0.682 -0.569 1.251 -0.638 -0.532 1.17 36 H 1 0.7965 -0.1148 -0.5936 0.0302 0.9881 -0.1507 0.6039 0.1021 0.7905 -9.0E-4 -6.0E-4 0.0016 -0.496 -0.347 0.843 -0.177 -0.124 0.301 -0.166 -0.116 0.281 37 H 1 -0.4032 0.9151 0.0097 0.8845 0.3924 -0.2525 0.2349 0.0932 0.9675 -8.0E-4 -6.0E-4 0.0014 -0.412 -0.344 0.757 -0.147 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-1181.46916297073 -0.000000000952 -1181.46916297078 -0.000000000057 -1181.46916297082 -0.000000000031 -1181.46916297 7 0.7622 9.876955683124e+02 -6.936957409414e+03 2.637675704252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572469552 LenY= 1572277267 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -1181.469163 0.762243 0. 0.750122 5.362E-9 3.164E-6 3.9038682,2.6384512,-6.5423194,4.106484,-5.3190761,3.9857084 C01 [X(C18H16B1I1N3)] -0.7148569 0.6397282 1.1284261 0.000001994 0.000000715 0.000004583 -0.000004788 0.000001014 0.000001951 0.000001588 -0.000001137 0.000003458 -0.000003697 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 111 C1[X(C18H16BIN3)] 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 0 395.9281699999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;34,29,33,30,32,31,28/E:(2,3)(6,7);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:39nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;;s29;s28s30;s31;s32;s29s33;s29;s30;s32;s33;s34;/rC:-1.024,1.4451,-.4368;.1788,1.5045,-1.148;1.1606,2.4401,-.857;.9086,3.3298,.1888;-.2845,3.2647,.914;-1.27,2.3221,.6197;2.0955,2.4641,-1.4163;1.658,4.0802,.4466;-.4509,3.9615,1.738;-2.1756,2.2634,1.2195;.1485,.4598,-2.0837;-1.0205,-.2443,-1.9631;-1.7294,.383,-.987;-2.9694,-.1597,-.6158;-3.9638,.6369,-.0359;-3.2206,-1.5185,-.8556;-5.1763,.0649,.3433;-3.8117,1.7084,.0857;-4.44,-2.0718,-.482;-2.4497,-2.1205,-1.3357;-5.4207,-1.29,.1305;-5.9445,.6963,.7948;-4.6245,-3.1317,-.6704;-6.374,-1.7318,.4265;1.1327,.1054,-3.0414;2.1042,.8089,-3.1286;.9337,-.8564,-3.7315;3.2657,-.8508,-.1124;-.7106,-1.5411,1.5346;.4449,-1.6079,.7563;1.5005,-.7386,1.0313;1.4095,.197,2.0622;.2466,.2541,2.8282;-.8132,-.6128,2.5683;-1.5415,-2.2159,1.3212;.5155,-2.3282,-.0602;2.2343,.8816,2.2648;.1709,.9908,3.6307;-1.7246,-.563,3.1676; 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 12 12 12 12 12 12 1 1 1 1 14 14 14 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 2 2 2 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "38_PhI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 13 14 14 15 15 16 16 16 17 17 19 19 20 21 25 25 28 29 29 29 30 30 31 32 32 33 33 34 2 6 13 3 11 4 7 5 8 6 9 10 12 25 13 14 15 16 17 18 19 20 35 21 22 21 23 35 24 26 27 31 30 34 35 31 36 32 33 37 34 38 39 1.3986 1.3949 1.3886 1.387 1.4029 1.3959 1.0897 1.3977 1.0914 1.3952 1.0918 1.0878 1.37 1.4183 1.3597 1.4035 1.3999 1.4025 1.3933 1.089 1.3901 1.0896 2.8363 1.3931 1.0921 1.3958 1.0922 2.8095 1.0915 1.2027 1.2003 2.1063 1.3948 1.3931 1.0915 1.3949 1.0911 1.3952 1.3936 1.0909 1.3937 1.092 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 12 11 1 1 12 13 13 15 14 14 17 14 14 14 19 19 15 15 21 16 16 21 17 17 19 11 11 26 30 30 34 29 29 31 28 28 30 31 31 33 32 32 34 29 29 33 16 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 25 13 12 14 14 15 16 16 17 18 18 19 20 35 20 35 21 22 22 21 23 23 19 24 24 26 27 27 34 35 35 31 36 36 30 32 32 33 37 37 34 38 38 33 39 39 29 29 120.6677 105.5413 133.737 122.056 106.7942 131.1132 117.3409 120.9584 121.6942 120.8722 119.4203 119.7057 121.665 119.4688 118.8642 117.3864 122.0404 120.5435 110.0258 128.4298 121.5434 105.7229 111.865 129.7749 118.168 121.1333 119.1912 119.6641 119.8197 120.462 119.6753 119.7862 118.9388 90.0513 121.2749 102.4264 120.6933 119.1668 120.1304 120.7529 119.2112 120.0357 119.2412 120.3633 120.3896 117.6016 118.2577 124.121 120.4681 119.4687 120.06 119.1469 120.1832 120.6688 119.6006 119.4486 120.948 119.2129 120.5771 120.2089 120.4362 119.3029 120.2594 119.7863 119.9442 120.2685 116.6608 114.2039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 13 15 15 15 14 14 18 18 14 14 20 20 35 35 14 19 15 15 22 22 16 16 23 23 34 34 35 35 30 30 35 35 30 30 34 34 29 29 36 36 28 28 30 30 31 31 37 37 32 32 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 25 25 25 25 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 35 35 21 21 21 21 21 21 21 21 30 30 30 30 34 34 34 34 35 35 35 35 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 12 25 5 8 5 8 6 9 6 9 1 10 1 10 13 13 26 27 26 27 1 14 15 16 15 16 17 18 17 18 19 20 35 19 20 35 21 22 21 22 21 23 21 23 21 23 29 29 19 24 19 24 17 24 17 24 31 36 31 36 33 39 33 39 16 20 16 20 28 32 28 32 33 37 33 37 34 38 34 38 29 39 29 39 -1.1583 176.8694 -178.8363 -0.8085 1.1438 -176.884 178.0468 0.019 2.0055 176.7904 -175.2298 -0.4449 0.3091 179.3909 -177.1844 1.8974 -0.6066 179.7514 177.1746 -2.4674 0.4948 -179.9934 -178.5798 0.932 -0.4767 179.0068 -179.9872 -0.5036 -0.3514 177.7075 -179.838 -1.7791 1.7914 -178.5377 -3.765 177.7818 176.6297 -1.8235 -2.3675 -177.8223 30.0755 -151.1571 -155.4155 23.3519 -178.8939 3.5004 2.3446 -175.2611 179.4234 -0.6647 75.0373 -1.7909 178.121 -106.177 -1.1241 179.9933 176.5005 -2.3821 0.0054 -179.8071 -179.9043 0.2832 97.3121 -82.5004 -30.5996 -151.1888 -0.6562 -179.7773 178.2156 -0.9055 1.2188 -179.6603 -178.9702 0.1507 0.3871 -179.2288 179.736 0.1201 -0.0874 179.5564 -179.4324 0.2114 -79.1279 -54.6055 100.2237 124.746 178.8953 -0.4953 -1.4907 179.1187 -179.0924 1.3072 0.2991 -179.3013 0.0084 -179.5525 179.6103 0.0494 -0.1129 -179.7556 179.4438 -0.1989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00143 0.00474 0.00544 0.00986 0.01028 0.01384 0.01534 0.01593 0.01622 0.01725 0.01764 0.01796 0.01831 0.01845 0.01939 0.01991 0.02036 0.02090 0.02130 0.02164 0.02251 0.02373 0.02484 0.02514 0.02541 0.02584 0.02719 0.02905 0.02952 0.02971 0.03005 0.03015 0.03184 0.03457 0.04269 0.05161 0.08439 0.10597 0.10904 0.10997 0.11066 0.11176 0.11417 0.11641 0.11818 0.11884 0.11974 0.12186 0.12205 0.12327 0.12351 0.12703 0.14235 0.14743 0.15449 0.16215 0.17603 0.17967 0.19096 0.19181 0.19218 0.19372 0.19415 0.19995 0.20560 0.22177 0.23571 0.24831 0.25062 0.26272 0.28557 0.29265 0.30064 0.30394 0.34023 0.35425 0.36318 0.36390 0.36420 0.36484 0.36496 0.36525 0.36645 0.36678 0.36683 0.36816 0.36914 0.37147 0.37286 0.38367 0.39519 0.40763 0.41698 0.42237 0.42891 0.43481 0.43682 0.45773 0.47017 0.48479 0.49030 0.49254 0.49303 0.49487 0.50756 0.51641 0.53146 0.53248 0.55042 1.25470 Angle between quadratic step and forces= 76.02 degrees. 1 2 3 0.00148117 0.00000326 0.00000000 0.00000096 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.64300 2.63599 2.62412 2.62111 2.65101 2.63795 2.05922 2.64132 2.06245 2.63654 2.06322 2.05556 2.58892 2.68014 2.56953 2.65220 2.64545 2.65037 2.63290 2.05795 2.62699 2.05898 5.35987 2.63254 2.06383 2.63769 2.06399 5.30921 2.06269 2.27271 2.26825 3.98028 2.63572 2.63258 2.06260 2.63589 2.06187 2.63646 2.63349 2.06150 2.63377 2.06367 2.06327 2.10605 1.84204 2.33415 2.13028 1.86391 2.28836 2.04798 2.11112 2.12396 2.10962 2.08428 2.08926 2.12346 2.08512 2.07457 2.04878 2.13001 2.10388 1.92031 2.24152 2.12133 1.84521 1.95241 2.26500 2.06242 2.11418 2.08028 2.08853 2.09125 2.10246 2.08873 2.09066 2.07587 1.57169 2.11665 1.78768 2.10649 2.07985 2.09667 2.10754 2.08063 2.09502 2.08115 2.10074 2.10120 2.05254 2.06399 2.16632 2.10256 2.08512 2.09544 2.07951 2.09759 2.10607 2.08742 2.08477 2.11094 2.08066 2.10447 2.09804 2.10201 2.08223 2.09892 2.09067 2.09342 2.09908 2.03612 1.99323 -0.02022 3.08695 -3.12128 -0.01411 0.01996 -3.08721 3.10750 0.00033 0.03500 3.08557 -3.05834 -0.00777 0.00540 3.13096 -3.09245 0.03312 -0.01059 3.13725 3.09228 -0.04306 0.00864 -3.14148 -3.11681 0.01627 -0.00832 3.12426 -3.14137 -0.00879 -0.00613 3.10158 -3.13877 -0.03105 0.03127 -3.11607 -0.06571 3.10288 3.08277 -0.03183 -0.04132 -3.10359 0.52492 -2.63819 -2.71251 0.40757 -3.12229 0.06109 0.04092 -3.05888 3.13153 -0.01160 1.30965 -0.03126 3.10880 -1.85314 -0.01962 3.14148 3.08052 -0.04158 0.00009 -3.13823 -3.13992 0.00494 1.69842 -1.43990 -0.53406 -2.63874 -0.01145 -3.13771 3.11045 -0.01580 0.02127 -3.13566 -3.12362 0.00263 0.00676 -3.12813 3.13698 0.00210 -0.00153 3.13385 -3.13169 0.00369 -1.38104 -0.95305 1.74923 2.17723 3.12231 -0.00864 -0.02602 3.12621 -3.12575 0.02282 0.00522 -3.12940 0.00015 -3.13378 3.13479 0.00086 -0.00197 -3.13733 3.13189 -0.00347 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.001483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.180602e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 414 A 414 729 438 88 87 2130.1563498182 39 39 39 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 -0.0393759395 0.000000 1.398617 0.000000 2.437048 1.387030 0.000000 2.771022 2.377192 1.395941 0.000000 2.383857 2.750400 2.429950 1.397729 0.000000 1.394906 2.427361 2.846469 2.438780 1.395197 0.000000 3.424776 2.160161 1.089693 2.175881 3.425735 3.935995 0.000000 3.862313 3.371137 2.153268 1.091400 2.157937 3.419700 2.504716 0.000000 3.374970 3.842096 3.412495 2.155729 1.091808 2.146930 4.321523 2.475696 0.000000 2.176901 3.423999 3.933564 3.422246 2.161547 1.087756 5.022901 4.312136 2.475291 0.000000 2.248986 1.402853 2.539835 3.738821 4.128131 3.576115 2.872829 4.667775 5.217877 4.423267 0.000000 2.276742 2.271824 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7.565848 5.178458 5.479862 4.150449 3.691645 2.415914 2.786203 1.390146 2.405959 3.873863 0.000000 3.943888 4.481707 5.836360 6.580937 6.225012 4.995198 6.456316 7.648466 7.101685 5.081617 3.737473 2.440613 2.628359 2.152451 3.403724 1.089563 3.876747 4.305346 2.166172 0.000000 5.208961 6.387383 7.629048 7.836202 6.909431 5.523979 8.542761 8.890832 7.406835 4.933868 6.243476 4.983838 4.203968 2.800648 2.421438 2.421806 1.393081 3.403113 1.395805 3.415618 0.000000 5.127288 6.474812 7.500157 7.366702 6.216717 4.952266 8.523854 8.328923 6.460016 4.103810 6.742925 5.721617 4.586941 3.402098 2.148746 3.879314 1.092129 2.465010 3.399430 4.968623 2.158898 0.000000 5.827942 6.692887 8.034131 8.550123 7.890543 6.531496 8.776515 9.629587 8.575127 6.218983 6.138265 4.795525 4.564536 3.402222 3.878359 2.146495 3.398556 4.965764 1.092218 2.488925 2.160412 4.306122 0.000000 6.281673 7.476059 8.707546 8.871970 7.892066 6.520823 9.629761 9.914225 8.319643 5.849494 7.324392 6.048314 5.295454 3.892165 3.410802 3.410675 2.160871 4.303031 2.163601 4.319252 1.091527 2.493091 2.494686 0.000000 3.637369 2.540238 3.197444 4.569624 5.256957 4.908222 3.021828 5.314268 6.341926 5.810082 1.418270 2.433384 3.534074 4.772932 5.940508 5.134818 7.159694 6.065934 6.507345 4.549507 7.413209 8.071758 7.017545 8.470617 0.000000 4.175711 2.848521 2.951542 4.334686 5.299044 5.265450 2.381520 4.866465 6.336471 6.272005 2.244654 3.497362 4.411902 5.744016 6.812848 6.239989 8.100213 6.792572 7.624270 5.703901 8.464753 8.954814 8.175993 9.537985 1.202665 0.000000 4.470419 3.580295 4.379633 5.735270 6.328386 5.821675 4.211310 6.507740 7.419167 6.626679 2.250368 2.705730 4.020072 5.042526 6.314495 5.095862 7.401688 6.608184 6.396345 4.334249 7.448651 8.379081 6.741029 8.453246 1.200309 2.122890 0.000000 4.876214 4.018529 3.976882 4.808742 5.531231 5.583500 3.749357 5.216448 6.355634 6.409288 3.914172 4.707859 5.219027 6.293368 7.381311 6.562802 8.503669 7.528471 7.810554 5.981177 8.700865 9.383190 8.232176 9.694785 3.747416 3.633258 4.305296 0.000000 3.591882 4.154866 5.007052 5.306469 4.864412 4.009243 5.711633 6.196151 5.512420 4.088947 4.223042 3.743185 3.331477 3.410949 4.218249 3.466163 4.892954 4.719720 4.272859 3.405757 4.921392 5.740006 4.765622 5.773958 5.200822 5.932153 5.559143 4.358825 0.000000 3.591959 3.658508 4.416053 4.991863 4.929498 4.290088 4.901610 5.824273 5.725770 4.697744 3.525566 3.376703 3.425061 3.954430 5.010369 4.005354 5.879373 5.437560 5.060770 3.608109 5.907509 6.792379 5.482397 6.828003 4.222732 4.866885 4.576465 3.047032 1.394763 0.000000 3.646516 3.395288 3.712875 4.196731 4.384840 4.148887 4.074554 4.856688 5.137896 4.749853 3.601111 3.945417 3.970436 4.798752 5.734945 5.143762 6.760077 5.924699 6.273556 4.808022 7.001356 7.585767 6.792550 7.959886 4.175535 4.479272 4.797853 2.106274 2.405427 1.394853 0.000000 3.704672 3.678255 3.689872 3.684481 3.687662 3.711692 4.208366 4.213194 4.211539 4.222886 4.341470 4.722566 4.380091 5.145229 5.785113 5.735423 6.807667 5.783773 6.770318 5.640081 7.252181 7.479120 7.413269 8.184005 5.112002 5.272713 5.907883 3.045046 2.791747 2.427675 1.395154 0.000000 3.700389 4.168677 4.381110 4.106672 3.606936 3.384418 5.130069 4.722560 3.926766 3.534446 4.917209 4.980979 4.298496 4.730222 5.106588 5.360495 5.968131 5.109478 6.191292 5.499759 6.463789 6.531540 6.887085 7.317417 5.937980 6.264278 6.688373 4.356848 2.410864 2.792697 2.405483 1.393583 0.000000 3.648290 4.390700 4.994903 4.916467 4.248757 3.552411 5.814218 5.712541 4.663161 3.456596 4.870041 4.551081 3.804136 3.872062 4.274329 4.282455 4.944313 4.532411 4.958502 4.493630 5.256449 5.584758 5.599981 6.063117 5.980962 6.556481 6.542070 4.886734 1.393102 2.420035 2.780577 2.419172 1.393730 0.000000 4.094029 4.785190 5.807247 6.167693 5.637671 4.599908 6.528672 7.116339 6.286740 4.525097 4.648601 3.865920 3.481052 3.165264 3.980967 2.836323 4.401167 4.699035 3.416744 2.809515 4.162181 5.305193 3.782915 4.938432 5.618934 6.499319 5.788332 5.198774 1.091483 2.152799 3.394128 3.883205 3.401356 2.157631 0.000000 4.092642 3.998362 4.877320 5.677180 5.733280 5.027497 5.225110 6.529178 6.612694 5.473782 3.464530 3.212942 3.639999 4.141882 5.371809 3.904714 6.187549 5.919481 4.979997 3.234573 6.029311 7.184038 5.238051 6.932299 3.897619 4.666978 3.977396 3.122377 2.160114 1.091096 2.165339 3.417729 3.883743 3.408383 2.480293 0.000000 4.269948 4.032342 3.650601 3.472906 3.721296 4.130574 4.009186 3.724047 4.119828 4.738040 4.841287 5.453075 5.151098 6.038234 6.615829 6.727122 7.699083 6.479700 7.798336 6.626958 8.238339 8.311966 8.471441 9.182136 5.474660 5.395383 6.377068 3.117012 3.882630 3.416897 2.164479 1.090901 2.159165 3.407797 4.974073 4.320081 0.000000 4.263651 4.806225 4.818632 4.226375 3.571910 3.593737 5.598820 4.679116 3.576829 3.597158 5.739128 5.851114 5.030312 5.405375 5.537608 6.158491 6.344838 5.379943 6.896012 6.419794 6.979951 6.747443 7.647935 7.779160 6.799030 7.032699 7.628636 5.194215 3.403120 3.884699 3.393474 2.150423 1.092047 2.160784 4.306868 4.975717 2.476970 0.000000 4.185036 5.149906 5.791364 5.564286 4.669504 3.875854 6.690883 6.356491 4.912969 3.462249 5.668410 5.188519 4.260913 4.003250 4.088551 4.397423 4.503894 4.360488 4.792649 4.819857 4.838747 5.002404 5.453212 5.522362 6.867491 7.495543 7.399282 5.978564 2.156688 3.407733 3.872402 3.409053 2.160703 1.091834 2.484832 4.307200 4.309853 2.494373 0.000000 C18H16BIN3(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 0 395.9281699999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;34,29,33,30,32,31,28/E:(2,3)(6,7);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:39nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;;s29;s28s30;s31;s32;s29s33;s29;s30;s32;s33;s34;/rC:-1.026,1.4435,-.4403;.1777,1.5011,-1.1501;1.159,2.4376,-.8604;.9056,3.3302,.1825;-.2884,3.267,.9064;-1.2735,2.3234,.6134;2.0946,2.4601,-1.4186;1.6546,4.0814,.4392;-.4559,3.966,1.7282;-2.1798,2.2663,1.2122;.1487,.4538,-2.083;-1.0203,-.2501,-1.9619;-1.7306,.3799,-.9885;-2.9709,-.162,-.6174;-3.9662,.6362,-.041;-3.2218,-1.5215,-.8537;-5.1791,.065,.3382;-3.8144,1.708,.0778;-4.4416,-2.0738,-.4802;-2.4502,-2.1248,-1.3311;-5.4231,-1.2904,.1289;-5.948,.6976,.787;-4.6257,-3.1343,-.6658;-6.3767,-1.7315,.4249;1.1342,.0968,-3.0384;2.1058,.8001,-3.1263;.9363,-.8669,-3.726;3.2635,-.8509,-.104;-.7148,-1.5371,1.5398;.4417,-1.606,.7632;1.4969,-.7358,1.0372;1.4044,.2027,2.0653;.2406,.2618,2.8296;-.8189,-.606,2.5708;-1.5453,-2.2126,1.3272;.5134,-2.3286,-.0512;2.2289,.888,2.267;.1637,1.0008,3.63;-1.731,-.5546,3.1687; 0.3541689 0.1388272 0.1326330 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= 436 436 436 436 436 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1181.46916297082 -1181.46916297 1 0.7622 9.876955694138e+02 -6.936957403416e+03 2.637675697153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572469552 LenY= 1572277267 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. 0.7622 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11721 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.71D-14 1.00D-09 XBig12= 3.48D+02 6.32D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.71D-14 1.00D-09 XBig12= 4.14D+01 1.36D+00. 117 vectors produced by pass 2 Test12= 5.71D-14 1.00D-09 XBig12= 1.37D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 5.71D-14 1.00D-09 XBig12= 4.01D-02 2.40D-02. 117 vectors produced by pass 4 Test12= 5.71D-14 1.00D-09 XBig12= 6.70D-04 2.13D-03. 117 vectors produced by pass 5 Test12= 5.71D-14 1.00D-09 XBig12= 7.08D-06 2.20D-04. 117 vectors produced by pass 6 Test12= 5.71D-14 1.00D-09 XBig12= 6.57D-08 1.66D-05. 80 vectors produced by pass 7 Test12= 5.71D-14 1.00D-09 XBig12= 6.05D-10 1.54D-06. 21 vectors produced by pass 8 Test12= 5.71D-14 1.00D-09 XBig12= 5.86D-12 1.49D-07. 3 vectors produced by pass 9 Test12= 5.71D-14 1.00D-09 XBig12= 5.64D-14 1.86D-08. 2 vectors produced by pass 10 Test12= 5.71D-14 1.00D-09 XBig12= 6.86D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 925 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.62 Bohr**3. 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Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C18H16BIN3)] 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 0 395.9281699999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;34,29,33,30,32,31,28/E:(2,3)(6,7);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:39nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;;s29;s28s30;s31;s32;s29s33;s29;s30;s32;s33;s34;/rC:-1.024,1.4451,-.4368;.1788,1.5045,-1.148;1.1606,2.4401,-.857;.9086,3.3298,.1888;-.2845,3.2647,.914;-1.27,2.3221,.6197;2.0955,2.4641,-1.4163;1.658,4.0802,.4466;-.4509,3.9615,1.738;-2.1756,2.2634,1.2195;.1485,.4598,-2.0837;-1.0205,-.2443,-1.9631;-1.7294,.383,-.987;-2.9694,-.1597,-.6158;-3.9638,.6369,-.0359;-3.2206,-1.5185,-.8556;-5.1763,.0649,.3433;-3.8117,1.7084,.0857;-4.44,-2.0718,-.482;-2.4497,-2.1205,-1.3357;-5.4207,-1.29,.1305;-5.9445,.6963,.7948;-4.6245,-3.1317,-.6704;-6.374,-1.7318,.4265;1.1327,.1054,-3.0414;2.1042,.8089,-3.1286;.9337,-.8564,-3.7315;3.2657,-.8508,-.1124;-.7106,-1.5411,1.5346;.4449,-1.6079,.7563;1.5005,-.7386,1.0313;1.4095,.197,2.0622;.2466,.2541,2.8282;-.8132,-.6128,2.5683;-1.5415,-2.2159,1.3212;.5155,-2.3282,-.0602;2.2343,.8816,2.2648;.1709,.9908,3.6307;-1.7246,-.563,3.1676; chk=38_PhI_a.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 12 12 12 12 12 12 1 1 1 1 14 14 14 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 2 2 2 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "38_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1091 A 956 A 956 1503 1091 88 87 2130.1563498182 39 39 39 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 -0.0393759395 0.000000 1.398617 0.000000 2.437048 1.387030 0.000000 2.771022 2.377192 1.395941 0.000000 2.383857 2.750400 2.429950 1.397729 0.000000 1.394906 2.427361 2.846469 2.438780 1.395197 0.000000 3.424776 2.160161 1.089693 2.175881 3.425735 3.935995 0.000000 3.862313 3.371137 2.153268 1.091400 2.157937 3.419700 2.504716 0.000000 3.374970 3.842096 3.412495 2.155729 1.091808 2.146930 4.321523 2.475696 0.000000 2.176901 3.423999 3.933564 3.422246 2.161547 1.087756 5.022901 4.312136 2.475291 0.000000 2.248986 1.402853 2.539835 3.738821 4.128131 3.576115 2.872829 4.667775 5.217877 4.423267 0.000000 2.276742 2.271824 3.631341 4.596311 4.597034 3.649542 4.164549 5.628679 5.631240 4.213229 1.369999 0.000000 1.388624 2.219265 3.549757 4.126156 3.742458 2.559752 4.375503 5.215259 4.676061 2.933129 2.176096 1.359739 0.000000 2.528197 3.600557 4.886087 5.278520 4.612583 3.251686 5.760009 6.365383 5.372850 3.141621 3.501390 2.370737 1.403486 0.000000 3.075047 4.376116 5.494061 5.571537 4.620061 3.244339 6.477529 6.610087 5.151696 2.723782 4.597348 3.626756 2.441560 1.399914 0.000000 3.712624 4.558595 5.904754 6.453523 5.884941 4.553216 6.666080 7.539414 6.665524 4.438605 4.095522 2.773222 2.420106 1.402515 2.422858 0.000000 4.444622 5.742253 6.873010 6.907189 5.873199 4.519956 7.856888 7.927216 6.281577 3.821680 5.865123 4.762930 3.708310 2.416773 1.393273 2.787335 0.000000 2.848426 4.181828 5.113493 4.992082 3.943321 2.668692 6.141811 5.972734 4.370582 2.066518 4.684909 3.975076 2.691287 2.165986 1.089018 3.413002 2.151639 0.000000 4.902984 5.879375 7.201697 7.631172 6.906219 5.528877 8.009951 8.711764 7.565848 5.178458 5.479862 4.150449 3.691645 2.415914 2.786203 1.390146 2.405959 3.873863 0.000000 3.943888 4.481707 5.836360 6.580937 6.225012 4.995198 6.456316 7.648466 7.101685 5.081617 3.737473 2.440613 2.628359 2.152451 3.403724 1.089563 3.876747 4.305346 2.166172 0.000000 5.208961 6.387383 7.629048 7.836202 6.909431 5.523979 8.542761 8.890832 7.406835 4.933868 6.243476 4.983838 4.203968 2.800648 2.421438 2.421806 1.393081 3.403113 1.395805 3.415618 0.000000 5.127288 6.474812 7.500157 7.366702 6.216717 4.952266 8.523854 8.328923 6.460016 4.103810 6.742925 5.721617 4.586941 3.402098 2.148746 3.879314 1.092129 2.465010 3.399430 4.968623 2.158898 0.000000 5.827942 6.692887 8.034131 8.550123 7.890543 6.531496 8.776515 9.629587 8.575127 6.218983 6.138265 4.795525 4.564536 3.402222 3.878359 2.146495 3.398556 4.965764 1.092218 2.488925 2.160412 4.306122 0.000000 6.281673 7.476059 8.707546 8.871970 7.892066 6.520823 9.629761 9.914225 8.319643 5.849494 7.324392 6.048314 5.295454 3.892165 3.410802 3.410675 2.160871 4.303031 2.163601 4.319252 1.091527 2.493091 2.494686 0.000000 3.637369 2.540238 3.197444 4.569624 5.256957 4.908222 3.021828 5.314268 6.341926 5.810082 1.418270 2.433384 3.534074 4.772932 5.940508 5.134818 7.159694 6.065934 6.507345 4.549507 7.413209 8.071758 7.017545 8.470617 0.000000 4.175711 2.848521 2.951542 4.334686 5.299044 5.265450 2.381520 4.866465 6.336471 6.272005 2.244654 3.497362 4.411902 5.744016 6.812848 6.239989 8.100213 6.792572 7.624270 5.703901 8.464753 8.954814 8.175993 9.537985 1.202665 0.000000 4.470419 3.580295 4.379633 5.735270 6.328386 5.821675 4.211310 6.507740 7.419167 6.626679 2.250368 2.705730 4.020072 5.042526 6.314495 5.095862 7.401688 6.608184 6.396345 4.334249 7.448651 8.379081 6.741029 8.453246 1.200309 2.122890 0.000000 4.876214 4.018529 3.976882 4.808742 5.531231 5.583500 3.749357 5.216448 6.355634 6.409288 3.914172 4.707859 5.219027 6.293368 7.381311 6.562802 8.503669 7.528471 7.810554 5.981177 8.700865 9.383190 8.232176 9.694785 3.747416 3.633258 4.305296 0.000000 3.591882 4.154866 5.007052 5.306469 4.864412 4.009243 5.711633 6.196151 5.512420 4.088947 4.223042 3.743185 3.331477 3.410949 4.218249 3.466163 4.892954 4.719720 4.272859 3.405757 4.921392 5.740006 4.765622 5.773958 5.200822 5.932153 5.559143 4.358825 0.000000 3.591959 3.658508 4.416053 4.991863 4.929498 4.290088 4.901610 5.824273 5.725770 4.697744 3.525566 3.376703 3.425061 3.954430 5.010369 4.005354 5.879373 5.437560 5.060770 3.608109 5.907509 6.792379 5.482397 6.828003 4.222732 4.866885 4.576465 3.047032 1.394763 0.000000 3.646516 3.395288 3.712875 4.196731 4.384840 4.148887 4.074554 4.856688 5.137896 4.749853 3.601111 3.945417 3.970436 4.798752 5.734945 5.143762 6.760077 5.924699 6.273556 4.808022 7.001356 7.585767 6.792550 7.959886 4.175535 4.479272 4.797853 2.106274 2.405427 1.394853 0.000000 3.704672 3.678255 3.689872 3.684481 3.687662 3.711692 4.208366 4.213194 4.211539 4.222886 4.341470 4.722566 4.380091 5.145229 5.785113 5.735423 6.807667 5.783773 6.770318 5.640081 7.252181 7.479120 7.413269 8.184005 5.112002 5.272713 5.907883 3.045046 2.791747 2.427675 1.395154 0.000000 3.700389 4.168677 4.381110 4.106672 3.606936 3.384418 5.130069 4.722560 3.926766 3.534446 4.917209 4.980979 4.298496 4.730222 5.106588 5.360495 5.968131 5.109478 6.191292 5.499759 6.463789 6.531540 6.887085 7.317417 5.937980 6.264278 6.688373 4.356848 2.410864 2.792697 2.405483 1.393583 0.000000 3.648290 4.390700 4.994903 4.916467 4.248757 3.552411 5.814218 5.712541 4.663161 3.456596 4.870041 4.551081 3.804136 3.872062 4.274329 4.282455 4.944313 4.532411 4.958502 4.493630 5.256449 5.584758 5.599981 6.063117 5.980962 6.556481 6.542070 4.886734 1.393102 2.420035 2.780577 2.419172 1.393730 0.000000 4.094029 4.785190 5.807247 6.167693 5.637671 4.599908 6.528672 7.116339 6.286740 4.525097 4.648601 3.865920 3.481052 3.165264 3.980967 2.836323 4.401167 4.699035 3.416744 2.809515 4.162181 5.305193 3.782915 4.938432 5.618934 6.499319 5.788332 5.198774 1.091483 2.152799 3.394128 3.883205 3.401356 2.157631 0.000000 4.092642 3.998362 4.877320 5.677180 5.733280 5.027497 5.225110 6.529178 6.612694 5.473782 3.464530 3.212942 3.639999 4.141882 5.371809 3.904714 6.187549 5.919481 4.979997 3.234573 6.029311 7.184038 5.238051 6.932299 3.897619 4.666978 3.977396 3.122377 2.160114 1.091096 2.165339 3.417729 3.883743 3.408383 2.480293 0.000000 4.269948 4.032342 3.650601 3.472906 3.721296 4.130574 4.009186 3.724047 4.119828 4.738040 4.841287 5.453075 5.151098 6.038234 6.615829 6.727122 7.699083 6.479700 7.798336 6.626958 8.238339 8.311966 8.471441 9.182136 5.474660 5.395383 6.377068 3.117012 3.882630 3.416897 2.164479 1.090901 2.159165 3.407797 4.974073 4.320081 0.000000 4.263651 4.806225 4.818632 4.226375 3.571910 3.593737 5.598820 4.679116 3.576829 3.597158 5.739128 5.851114 5.030312 5.405375 5.537608 6.158491 6.344838 5.379943 6.896012 6.419794 6.979951 6.747443 7.647935 7.779160 6.799030 7.032699 7.628636 5.194215 3.403120 3.884699 3.393474 2.150423 1.092047 2.160784 4.306868 4.975717 2.476970 0.000000 4.185036 5.149906 5.791364 5.564286 4.669504 3.875854 6.690883 6.356491 4.912969 3.462249 5.668410 5.188519 4.260913 4.003250 4.088551 4.397423 4.503894 4.360488 4.792649 4.819857 4.838747 5.002404 5.453212 5.522362 6.867491 7.495543 7.399282 5.978564 2.156688 3.407733 3.872402 3.409053 2.160703 1.091834 2.484832 4.307200 4.309853 2.494373 0.000000 C18H16BIN3(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 0 395.9281699999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;34,29,33,30,32,31,28/E:(2,3)(6,7);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:39nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHIC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;;s29;s28s30;s31;s32;s29s33;s29;s30;s32;s33;s34;/rC:-1.026,1.4435,-.4403;.1777,1.5011,-1.1501;1.159,2.4376,-.8604;.9056,3.3302,.1825;-.2884,3.267,.9064;-1.2735,2.3234,.6134;2.0946,2.4601,-1.4186;1.6546,4.0814,.4392;-.4559,3.966,1.7282;-2.1798,2.2663,1.2122;.1487,.4538,-2.083;-1.0203,-.2501,-1.9619;-1.7306,.3799,-.9885;-2.9709,-.162,-.6174;-3.9662,.6362,-.041;-3.2218,-1.5215,-.8537;-5.1791,.065,.3382;-3.8144,1.708,.0778;-4.4416,-2.0738,-.4802;-2.4502,-2.1248,-1.3311;-5.4231,-1.2904,.1289;-5.948,.6976,.787;-4.6257,-3.1343,-.6658;-6.3767,-1.7315,.4249;1.1342,.0968,-3.0384;2.1058,.8001,-3.1263;.9363,-.8669,-3.726;3.2635,-.8509,-.104;-.7148,-1.5371,1.5398;.4417,-1.606,.7632;1.4969,-.7358,1.0372;1.4044,.2027,2.0653;.2406,.2618,2.8296;-.8189,-.606,2.5708;-1.5453,-2.2126,1.3272;.5134,-2.3286,-.0512;2.2289,.888,2.267;.1637,1.0008,3.63;-1.731,-.5546,3.1687; 0.3541689 0.1388272 0.1326330 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= 1073 1073 1073 1073 1073 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1181.96745826737 -1182.18809419568 -0.220635928318 -1182.41573720014 -0.227643004459 -1182.41608862980 -0.000351429661 -1182.41619718510 -0.000108555298 -1182.41621877334 -0.000021588237 -1182.41622021566 -0.000001442324 -1182.41622061473 -0.000000399070 -1182.41622078113 -0.000000166398 -1182.41622084124 -0.000000060112 -1182.41622085775 -0.000000016510 -1182.41622086015 -0.000000002401 -1182.41622086122 -0.000000001071 -1182.41622086190 -0.000000000673 -1182.41622086224 -0.000000000342 -1182.41622086230 -0.000000000058 -1182.41622086 16 0.7629 9.932998341633e+02 -6.944570295049e+03 2.638737266144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570460218 LenY= 1569268846 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. 0.7629 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 C C C C C C H H H H N N N C C C C H C H C H H H B H H I C C C C C C H H H H H 13 13 13 13 13 13 1 1 1 1 14 14 14 13 13 13 13 1 13 1 13 1 1 1 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.01032 -0.00085 -0.00194 0.00196 -0.00333 0.00364 -0.00006 -0.00066 0.00013 -0.00085 -0.02042 0.08363 0.01483 -0.00933 0.00408 0.00296 -0.00385 -0.00071 -0.00419 -0.00078 0.00365 0.00038 0.00043 -0.00077 0.00770 -0.00317 -0.00278 0.00001 0.00008 0.00015 -0.00016 0.00008 -0.00003 0.00005 -0.00000 0.00005 -0.00001 0.00000 -0.00000 -11.60036 -0.95917 -2.17569 2.20760 -3.74487 4.09390 -0.27683 -2.92915 0.60101 -3.81246 -6.59868 27.02129 4.79061 -10.48762 4.58557 3.32849 -4.33035 -3.17049 -4.70560 -3.49879 4.10069 1.68558 1.91441 -3.42807 11.05036 -14.15191 -12.43122 0.00667 0.09301 0.16613 -0.17712 0.09020 -0.03234 0.05730 -0.01229 0.22028 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0.001069 0.001940 0.003205 -0.011513 0.008458 -0.004810 0.000963 -0.001589 -0.001312 0.000257 -0.000357 -0.000577 -0.001490 -0.001804 -0.001093 -0.000019 -0.000558 -0.000906 0.001326 0.006103 0.003452 0.006784 -0.001230 0.009516 0.000633 0.001347 -0.000114 -0.001873 0.005798 0.045535 0.015857 0.004666 -0.027605 -0.028606 0.011262 0.002025 0.009941 0.003129 -0.024852 -0.000082 -0.000792 -0.002884 -0.007909 -0.002917 0.001971 -0.002143 -0.001533 -0.001686 -0.001584 -0.001459 -0.001059 -0.001267 -0.000181 0.001045 -0.000626 -0.000734 -0.000926 -0.005347 -0.000886 -0.000737 0.005412 -0.001814 0.002169 -0.001793 -0.002026 0.000132 0.001382 0.017984 0.292181 0.081975 -0.024261 0.045313 0.046202 -0.021093 -0.001220 -0.020093 -0.005901 0.037041 -0.000987 -0.001148 -0.000322 0.019422 -0.005540 0.002840 0.001180 0.003122 0.002999 0.001327 0.001815 0.001636 0.002757 0.001985 0.000049 0.000645 0.001292 0.001832 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 0.023804 -0.002553 -0.000430 -0.017235 0.005642 -0.029223 0.003029 0.002959 0.000303 -0.001221 -0.044942 -0.591821 -0.190762 0.009994 -0.002608 0.004094 0.004034 -0.001196 0.004526 0.004772 -0.007543 0.001153 0.001123 0.002636 -0.041510 0.006681 -0.003037 -0.000771 -0.000215 -0.001546 -0.000538 -0.000484 0.000239 -0.000205 0.000319 -0.002906 0.000150 0.000102 0.000046 -0.018885 0.012572 0.003304 0.019621 -0.004438 0.026102 0.000296 0.002091 -0.000589 -0.003535 0.059109 0.668472 0.202344 -0.021876 0.018296 0.022293 -0.013923 -0.001221 -0.015405 -0.001924 0.030085 -0.000903 -0.001380 -0.000895 0.042124 -0.002063 -0.001906 0.002495 0.001067 0.002588 0.002361 0.002430 0.000585 0.000540 -0.000344 0.002363 0.001198 0.000462 -0.000277 0.043373 -0.007218 -0.002190 -0.028224 0.008300 -0.034488 0.001125 -0.000023 0.001049 0.000692 -0.081340 -0.948297 -0.274792 0.015156 -0.007321 -0.001493 0.007009 0.001913 0.007086 -0.001521 -0.019530 -0.000124 -0.000345 -0.001880 -0.059388 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-1.381 2.945 -1.462 -1.291 2.753 6 C 13 0.4423 -0.6236 0.6445 -0.5406 0.388 0.7464 0.7156 0.6786 0.1655 -0.0027 -0.0014 0.0041 -1.429 -0.759 2.188 -0.51 -0.271 0.781 -0.477 -0.253 0.73 7 H 1 -0.5842 0.3458 0.7343 0.4269 -0.6385 0.6404 0.6903 0.6876 0.2254 -0.0037 -6.0E-4 0.0043 -1.975 -0.325 2.3 -0.705 -0.116 0.821 -0.659 -0.108 0.767 8 H 1 -0.4289 0.6458 -0.6317 0.8712 0.4806 -0.1001 -0.2389 0.5932 0.7688 -0.0013 2.0E-4 0.0011 -0.715 0.116 0.6 -0.255 0.041 0.214 -0.239 0.039 0.2 9 H 1 0.7046 0.5024 0.5012 -0.2668 0.8419 -0.469 -0.6576 0.1967 0.7272 -0.0029 -0.0019 0.0048 -1.544 -0.999 2.543 -0.551 -0.356 0.907 -0.515 -0.333 0.848 10 H 1 -0.4003 0.538 0.7418 0.8063 0.5915 0.0061 0.4355 -0.6005 0.6706 -0.0729 -0.0563 0.1292 -2.812 -2.172 4.983 -1.003 -0.775 1.778 -0.938 -0.724 1.662 11 N 14 0.104 0.7784 0.6191 0.8978 0.1944 -0.3952 0.4279 -0.5969 0.6786 -0.7878 -0.7601 1.5479 -30.383 -29.315 59.698 -10.842 -10.46 21.302 -10.135 -9.778 19.913 12 N 14 0.7642 0.6415 0.0672 -0.468 0.4797 0.7422 0.4439 -0.5986 0.6668 -0.2402 -0.2232 0.4634 -9.263 -8.609 17.872 -3.305 -3.072 6.377 -3.09 -2.872 5.961 13 N 14 0.3721 -0.3691 0.8517 -0.0261 0.913 0.407 0.9278 0.1737 -0.3301 -0.0404 0.0111 0.0292 -5.419 1.495 3.925 -1.934 0.533 1.401 -1.808 0.499 1.309 14 C 13 0.1267 0.9897 0.0668 0.9574 -0.1044 -0.2693 0.2595 -0.0981 0.9607 -0.0284 -0.0226 0.051 -3.815 -3.029 6.844 -1.361 -1.081 2.442 -1.273 -1.01 2.283 15 C 13 -0.5145 0.8417 0.164 0.8033 0.54 -0.2514 0.3001 -0.0024 0.9539 -0.0314 -0.0218 0.0532 -4.213 -2.928 7.142 -1.503 -1.045 2.548 -1.405 -0.977 2.382 16 C 13 0.3566 -0.1993 0.9128 -0.3059 0.8982 0.3156 0.8828 0.3918 -0.2593 -0.0281 0.0124 0.0157 -3.766 1.657 2.108 -1.344 0.591 0.752 -1.256 0.553 0.703 17 C 13 0.4639 -0.2416 0.8523 0.8131 0.4981 -0.3014 -0.3517 0.8328 0.4275 -0.0024 -0.0011 0.0035 -1.295 -0.579 1.874 -0.462 -0.207 0.669 -0.432 -0.193 0.625 18 H 1 0.3844 -0.2117 0.8986 -0.1573 0.9441 0.2897 0.9097 0.2527 -0.3296 -0.0284 0.0114 0.017 -3.805 1.525 2.28 -1.358 0.544 0.814 -1.269 0.509 0.761 19 C 13 0.1695 0.0724 0.9829 0.706 -0.7048 -0.0698 0.6877 0.7057 -0.1706 -0.0063 -0.0018 0.0081 -3.385 -0.961 4.347 -1.208 -0.343 1.551 -1.129 -0.321 1.45 20 H 1 -0.199 0.9146 0.3519 0.8898 0.3191 -0.3262 0.4106 -0.2482 0.8774 -0.0307 -0.0259 0.0566 -4.123 -3.479 7.602 -1.471 -1.241 2.712 -1.375 -1.16 2.536 21 C 13 0.4467 -0.3068 0.8404 -0.3165 0.8244 0.4692 0.8368 0.4756 -0.2712 -0.0014 -6.0E-4 0.002 -0.759 -0.317 1.076 -0.271 -0.113 0.384 -0.253 -0.106 0.359 22 H 1 0.3896 -0.1387 0.9105 -0.233 0.9416 0.2431 0.891 0.3069 -0.3345 -0.0017 -0.0012 0.0028 -0.899 -0.618 1.518 -0.321 -0.221 0.542 -0.3 -0.206 0.506 23 H 1 -0.2686 0.8962 0.353 0.4038 -0.2279 0.886 0.8745 0.3806 -0.3007 -0.0044 -2.0E-4 0.0047 -2.355 -0.131 2.487 -0.84 -0.047 0.887 -0.786 -0.044 0.829 24 H 1 0.3244 0.826 0.4609 0.8192 -0.0017 -0.5735 0.473 -0.5637 0.6772 -0.0574 -0.0409 0.0983 -9.82 -7.006 16.826 -3.504 -2.5 6.004 -3.275 -2.337 5.612 25 B 11 -0.1608 0.6804 0.715 0.4945 -0.5714 0.6549 0.8542 0.4589 -0.2446 -0.0106 -0.002 0.0126 -5.68 -1.063 6.743 -2.027 -0.379 2.406 -1.895 -0.355 2.249 26 H 1 0.8278 0.5116 -0.2304 0.5145 -0.5283 0.6754 -0.2238 0.6776 0.7005 -0.0062 -0.0042 0.0104 -3.285 -2.238 5.523 -1.172 -0.798 1.971 -1.096 -0.746 1.842 27 H 1 0.2679 0.9618 -0.0564 -0.6741 0.229 0.7023 0.6884 -0.1501 0.7097 -0.0023 -0.0014 0.0037 -0.25 -0.148 0.398 -0.089 -0.053 0.142 -0.084 -0.049 0.133 28 I 127 -0.2836 0.8778 0.386 0.9409 0.3324 -0.0647 0.1851 -0.3449 0.9202 -0.0024 -0.0017 0.0041 -0.319 -0.233 0.552 -0.114 -0.083 0.197 -0.106 -0.078 0.184 29 C 13 0.5521 0.8257 0.1157 0.729 -0.4108 -0.5475 0.4045 -0.3867 0.8288 -0.0031 -0.0024 0.0055 -0.414 -0.32 0.734 -0.148 -0.114 0.262 -0.138 -0.107 0.245 30 C 13 0.576 0.7456 -0.3352 -0.5305 0.6529 0.5407 0.622 -0.1336 0.7716 -0.0018 -0.0015 0.0033 -0.243 -0.2 0.443 -0.087 -0.071 0.158 -0.081 -0.067 0.148 31 C 13 0.8432 0.0778 -0.532 0.0248 0.9828 0.1831 0.537 -0.1676 0.8267 -0.0019 -0.0016 0.0035 -0.26 -0.215 0.474 -0.093 -0.077 0.169 -0.087 -0.072 0.158 32 C 13 -0.3264 0.9435 -0.0578 0.9127 0.2986 -0.2789 0.2459 0.1437 0.9586 -0.0012 -7.0E-4 0.0018 -0.156 -0.091 0.247 -0.056 -0.032 0.088 -0.052 -0.03 0.082 33 C 13 0.8648 0.5021 -0.0048 -0.4861 0.8396 0.2423 0.1257 -0.2072 0.9702 -0.0016 -0.0014 0.003 -0.216 -0.189 0.405 -0.077 -0.067 0.144 -0.072 -0.063 0.135 34 C 13 -0.2172 0.8134 0.5396 0.9728 0.135 0.188 -0.0801 -0.5657 0.8207 -0.0021 -0.0018 0.004 -1.144 -0.974 2.119 -0.408 -0.348 0.756 -0.382 -0.325 0.707 35 H 1 0.219 0.7184 0.6603 0.868 0.1657 -0.4681 -0.4457 0.6756 -0.5873 -0.0035 -0.0029 0.0064 -1.869 -1.559 3.429 -0.667 -0.556 1.223 -0.624 -0.52 1.144 36 H 1 0.7971 -0.0994 -0.5957 0.0222 0.9905 -0.1356 0.6035 0.0948 0.7917 -9.0E-4 -6.0E-4 0.0016 -0.498 -0.343 0.841 -0.178 -0.122 0.3 -0.166 -0.114 0.28 37 H 1 -0.4571 0.8891 0.0248 0.8589 0.4485 -0.2474 0.231 0.0918 0.9686 -8.0E-4 -6.0E-4 0.0014 -0.417 -0.34 0.757 -0.149 -0.121 0.27 -0.139 -0.114 0.253 38 H 1 PT18459.300S 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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)|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) GINC-NODO01 NSF 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1182.4162209 S2=0.762894 S2-1=0. S2A=0.750136 RMSD=8.719e-09 Dipole=-0.7670749,0.6303196,1.1042762 Quadrupole=3.5556273,2.7277101,-6.2833373,4.2195965,-5.2576402,4.1229219 PG=C01 [X(C18H16B1I1N3)] 0 -1.0240220088 1.445065388 -0.4367720034 0 0.1788090978 1.5045412409 -1.1479610619 0 1.1605935248 2.4401012003 -0.8569657604 0 0.9085787235 3.3298309518 0.1887498733 0 -0.2844835233 3.2647427733 0.91401634 0 -1.2700402796 2.3220775775 0.6196783337 0 2.095476059 2.4640607165 -1.4162974283 0 1.6580103417 4.0801768421 0.4466024959 0 -0.4508512845 3.9614722037 1.7379908719 0 -2.1755852922 2.26338534 1.2194747026 0 0.1484833578 0.4598443001 -2.0837413329 0 -1.0204966662 -0.2443019911 -1.9630677622 0 -1.7294459082 0.3830295781 -0.9869852197 0 -2.96936738 -0.1597276885 -0.6157947899 0 -3.9637733491 0.6369254742 -0.0359145488 0 -3.22064175 -1.5185471559 -0.8556289675 0 -5.1762813085 0.0648879163 0.3433051897 0 -3.8117201093 1.7084019601 0.0856517263 0 -4.4400099972 -2.0717834051 -0.4820307033 0 -2.4497373187 -2.1205383058 -1.3356930243 0 -5.4207223954 -1.2899761921 0.1305468251 0 -5.944548991 0.6962750164 0.7948158681 0 -4.6245143388 -3.131700404 -0.6703792947 0 -6.3739690882 -1.7317732536 0.4264653979 0 1.1326882069 0.1053728925 -3.0414366308 0 2.1042483363 0.8088525283 -3.128560308 0 0.9337473034 -0.8564089898 -3.7314650603 0 3.2656547163 -0.8507806169 -0.1123842119 0 -0.7105574175 -1.5410689158 1.5346120831 0 0.4449365251 -1.6079399075 0.7563290619 0 1.5005176778 -0.7386097226 1.0313370928 0 1.4094704771 0.1970164256 2.062243663 0 0.2466491278 0.2541192288 2.828181446 0 -0.813233238 -0.6128347663 2.568329476 0 -1.5414647787 -2.2159045896 1.3212457136 0 0.515455006 -2.3282486854 -0.0601713006 0 2.2343064159 0.881630885 2.2647641215 0 0.1709097756 0.990836971 3.630725509 0 -1.7245702496 -0.5630408203 3.1675676176