Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 81 82 402 (5D, 7F) def2SVP 120 120 C1[X(C15H22BIN3)] C1[X(C15H22BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 359.89606999999995 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.2294,.1397,-.1304;-.6947,1.3866,-1.8895;-1.7597,2.1218,-2.6313;-3.0459,1.5098,-2.014;-2.6424,.9522,-.6283;-1.6723,3.1999,-2.4231;-1.69,1.9838,-3.7176;-3.3983,.6833,-2.6478;-3.1221,-.002,-.3736;-1.2145,.7639,-.7997;.5865,1.2019,-1.967;.8597,.4269,-.8718;-3.8609,2.24,-1.9381;-2.812,1.6669,.1898;2.2058,.0253,-.6193;2.4933,-1.3072,-.3346;3.2099,.9912,-.672;3.8146,-1.6697,-.081;1.6916,-2.0479,-.31;4.5263,.6135,-.4271;2.9506,2.0244,-.9073;4.8292,-.7154,-.127;4.0483,-2.7109,.1481;5.3195,1.3626,-.4652;5.8627,-1.0076,.0698;-.4234,-.7272,1.1956;.615,-.947,1.7772;-1.3033,-.2278,1.8691;-.3619,3.1211,2.0032;-.1975,3.7773,.6715;.5478,4.5931,.7082;.1832,3.0741,-.095;-1.1407,4.2034,.295;-1.7134,2.8359,2.573;-2.5048,3.4186,2.0761;-1.9768,1.7615,2.4962;-1.7539,3.0706,3.6518;.8387,2.4927,2.6298;.7127,2.3627,3.7161;1.0389,1.4824,2.2178;1.749,3.0908,2.4571;-1.2571,-2.7177,.3917; /usr/local/CompChem/Gaussian/g16/g16 Output=39_tBuI_p.log chk=39_tBuI_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 28 29 29 29 30 30 30 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 42 36 30 34 38 31 32 33 35 36 37 39 40 41 1.3446 1.3484 1.5961 1.4917 1.3585 1.2967 1.5525 1.1015 1.0972 1.5472 1.0995 1.0969 1.098 1.4505 1.0995 1.3693 1.4273 1.3925 1.3943 1.3934 1.0918 1.3913 1.091 1.3937 1.0915 1.3955 1.0917 1.0919 1.2103 1.2154 2.3029 2.1918 1.4936 1.4942 1.493 1.1056 1.1077 1.1013 1.1013 1.1089 1.1047 1.1013 1.1093 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 26 30 30 34 29 29 29 31 31 32 29 29 29 35 35 36 28 29 29 29 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 36 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 42 28 42 42 36 34 38 38 31 32 33 32 33 33 35 36 37 36 37 37 34 39 40 41 40 41 41 102.6598 125.2131 132.1174 110.5932 138.2278 111.1458 101.5033 109.3779 112.6491 112.1086 113.3732 107.7709 106.3875 109.4241 112.3755 109.2069 111.8263 107.5851 114.0186 101.4045 113.0727 110.1642 108.9603 108.9144 109.3759 136.2782 114.3272 103.2898 113.5286 127.1972 119.2709 120.0062 118.5311 121.462 118.8101 120.1481 121.0416 119.1219 119.5431 121.3345 120.4136 119.3069 120.2783 120.1162 119.6671 120.2158 120.0704 119.9935 119.9359 113.175 108.9737 102.9089 115.4398 108.7481 106.6487 138.9325 121.5609 118.0754 119.1402 111.6354 112.0743 112.3668 105.0564 107.6539 107.6609 112.1444 111.9218 111.4101 108.0977 107.5741 105.3519 145.7118 111.8189 111.8775 111.6996 106.2301 108.2369 106.6672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 27 42 26 34 34 34 38 38 38 30 30 30 38 38 38 30 30 30 34 34 34 29 35 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 34 34 34 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 36 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 36 36 36 2 5 2 5 11 15 11 15 27 28 42 27 28 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 36 36 36 34 31 32 33 31 32 33 35 36 37 35 36 37 39 40 41 39 40 41 28 28 28 -0.0024 -178.2719 -178.9881 2.7425 0.0676 179.3934 178.9504 -1.7239 -164.8934 -35.0049 77.9259 16.4409 146.3293 -100.7399 -14.8035 103.7984 -136.3776 167.5798 -73.8182 46.0057 -178.3639 0.3236 -0.0659 178.6215 177.7084 0.1005 22.9756 -94.8841 145.6697 -93.6491 148.4912 29.045 144.0443 26.1846 -93.2616 -141.104 -22.7526 93.6939 -23.1008 95.2506 -148.3029 95.8566 -145.7919 -29.3454 -167.4276 14.364 -46.3354 135.4562 73.1179 -105.0904 -0.1064 -179.4908 49.0801 -131.2298 -131.6285 48.0616 -179.4698 0.3772 0.8495 -179.3036 179.9624 -0.2734 -0.3523 179.412 -0.6939 179.6861 179.4605 -0.1595 -0.3062 -179.9458 179.9339 0.2943 0.0539 -179.8106 179.6702 -0.1944 0.454 -179.6813 -179.9084 -0.0437 -41.8142 86.8227 -152.264 -14.4853 133.4721 -108.9848 12.4072 -59.2785 58.2646 179.6566 -17.4368 104.2512 -138.0818 175.4459 -62.866 54.8009 159.8443 -81.131 38.3696 -32.5897 86.435 -154.0644 2.0785 126.0644 -119.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 423 A 402 A 696 423 1817.3607187779 42 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 58 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00062 0.00088 0.00140 0.00327 0.00398 0.00561 0.00737 0.01093 0.01281 0.01317 0.01525 0.01640 0.02047 0.02158 0.02170 0.02175 0.02181 0.02184 0.02191 0.02200 0.02320 0.02346 0.02477 0.03373 0.03678 0.03788 0.04745 0.05051 0.05135 0.05655 0.05781 0.05853 0.06078 0.06831 0.06973 0.07063 0.07207 0.07255 0.07297 0.07750 0.07932 0.08134 0.08245 0.08428 0.09156 0.09264 0.10921 0.11323 0.12145 0.14053 0.15506 0.15760 0.15943 0.15980 0.15994 0.16002 0.16014 0.16065 0.16093 0.16133 0.16326 0.17513 0.18375 0.20807 0.21800 0.21981 0.22054 0.22290 0.22960 0.23575 0.23811 0.24021 0.24155 0.24533 0.24704 0.25259 0.25906 0.26881 0.27371 0.27643 0.32026 0.32771 0.32890 0.33016 0.33088 0.33168 0.33306 0.33475 0.33531 0.33561 0.33606 0.33624 0.33738 0.33905 0.33942 0.33994 0.34036 0.34245 0.34468 0.34596 0.34623 0.34647 0.34725 0.36287 0.36438 0.37608 0.41739 0.42617 0.42713 0.44628 0.46446 0.46794 0.46939 0.47021 0.50325 0.54073 0.55926 0.65821 1.31659 -1.34423698e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.54107 2.55088 3.02025 2.81819 2.56758 2.44685 2.93262 2.08201 2.07317 2.92581 2.07774 2.07295 2.07538 2.74473 2.07673 2.58377 2.69623 2.63256 2.63598 2.63325 2.06156 2.62887 2.05993 2.63306 2.06263 2.63673 2.06308 2.06325 2.28691 2.30245 4.34490 4.81882 2.82273 2.82315 2.82280 2.09842 2.07987 2.08396 2.08563 2.08348 2.09795 2.09793 2.08249 2.08031 1.79205 2.16671 2.32406 1.93076 2.41275 1.93962 1.77089 1.90986 1.96737 1.95622 1.97917 1.87965 1.86149 1.90833 1.96142 1.90553 1.95086 1.87575 1.98544 1.77163 1.97782 1.91687 1.89546 1.91264 1.90774 2.37807 1.99699 1.80587 1.97916 2.23166 2.07236 2.09908 2.06857 2.11534 2.07503 2.10234 2.10574 2.08153 2.08367 2.11795 2.10384 2.08003 2.09926 2.09774 2.08674 2.09870 2.09247 2.09560 2.09508 1.97800 1.88687 1.81283 2.00639 1.90032 1.86635 2.00206 2.06673 2.08561 2.06201 1.94887 1.95276 1.95400 1.86052 1.85779 1.88449 1.95322 1.94553 1.94834 1.90009 1.85304 1.85874 2.61390 1.94486 1.94971 1.95442 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-0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00006 -0.00007 -0.00005 -0.00007 -0.00005 -0.00008 -0.00006 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 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 -0.00011 -0.00009 -0.00009 0.00013 -0.00028 -0.00027 -0.00027 -0.00022 -0.00021 -0.00020 -0.00013 -0.00010 -0.00012 -0.00019 -0.00015 -0.00018 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00001 2.54107 2.55088 3.02024 2.81818 2.56758 2.44685 2.93262 2.08202 2.07317 2.92581 2.07774 2.07295 2.07538 2.74473 2.07672 2.58377 2.69622 2.63256 2.63598 2.63325 2.06156 2.62887 2.05993 2.63306 2.06263 2.63673 2.06308 2.06325 2.28691 2.30245 4.34493 4.81799 2.82273 2.82315 2.82280 2.09842 2.07987 2.08396 2.08563 2.08349 2.09796 2.09793 2.08249 2.08031 1.79205 2.16671 2.32405 1.93076 2.41275 1.93962 1.77089 1.90984 1.96738 1.95622 1.97917 1.87965 1.86149 1.90834 1.96142 1.90552 1.95086 1.87575 1.98543 1.77163 1.97783 1.91687 1.89546 1.91265 1.90774 2.37808 1.99699 1.80587 1.97916 2.23166 2.07237 2.09908 2.06857 2.11534 2.07503 2.10234 2.10575 2.08153 2.08367 2.11796 2.10384 2.08003 2.09927 2.09774 2.08674 2.09870 2.09247 2.09560 2.09508 1.97801 1.88686 1.81282 2.00642 1.90031 1.86635 2.00218 2.06672 2.08562 2.06199 1.94886 1.95276 1.95399 1.86052 1.85778 1.88449 1.95323 1.94557 1.94831 1.90009 1.85304 1.85871 2.61387 1.94485 1.94970 1.95442 1.86080 1.86404 1.88512 -0.02362 3.08537 3.09230 -0.08189 0.02343 -3.12051 -3.08903 0.05021 -2.83363 -0.58828 1.39008 0.27362 2.51898 -1.78585 -0.28024 1.78926 -2.40285 2.87481 -1.33888 0.75220 -3.11483 0.05152 0.01716 -3.09968 3.12588 -0.00221 0.39470 -1.66358 2.53827 -1.64119 2.58371 0.50238 2.50908 0.45080 -1.63054 -2.42493 -0.36731 1.68183 -0.36480 1.69282 -2.54122 1.70810 -2.51747 -0.46833 -2.90414 0.20366 -0.79765 2.31015 1.28320 -1.89218 -0.01376 3.12995 0.68517 -2.47760 -2.45888 0.66154 -3.13176 0.02218 0.03158 -3.09766 3.13976 -0.01024 -0.02321 3.10998 -0.01659 3.13575 3.11263 -0.01821 -0.00037 -3.13924 -3.13339 0.01093 -0.00635 -3.13847 3.12436 -0.00775 0.01495 -3.13612 -3.12938 0.00273 -0.65055 1.57862 -2.59299 0.18167 1.29969 -2.89968 -0.78147 -1.44486 0.63896 2.75716 0.67483 2.80750 -1.39940 -2.85840 -0.72572 1.35056 1.44162 -2.76219 -0.64506 -1.30399 0.77538 2.89251 -0.61883 1.54419 -2.74776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000897 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.987085e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 28 29 29 29 30 30 30 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 42 36 30 34 38 31 32 33 35 36 37 39 40 41 1.3447 1.3499 1.5982 1.4913 1.3587 1.2948 1.5519 1.1018 1.0971 1.5483 1.0995 1.097 1.0982 1.4524 1.099 1.3673 1.4268 1.3931 1.3949 1.3935 1.0909 1.3911 1.0901 1.3934 1.0915 1.3953 1.0917 1.0918 1.2102 1.2184 2.2992 2.55 1.4937 1.4939 1.4938 1.1104 1.1006 1.1028 1.1037 1.1025 1.1102 1.1102 1.102 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 26 30 30 34 29 29 29 31 31 32 29 29 29 35 35 36 28 29 29 29 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 36 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 42 28 42 42 36 34 38 38 31 32 33 32 33 33 35 36 37 36 37 37 34 39 40 41 40 41 41 102.6768 124.1434 133.1589 110.6243 138.2403 111.1319 101.4642 109.427 112.7221 112.0829 113.3983 107.6962 106.6555 109.3394 112.3809 109.1787 111.776 107.4727 113.7573 101.5067 113.3206 109.8288 108.6021 109.5865 109.3056 136.2536 114.419 103.4685 113.3977 127.8645 118.7377 120.2684 118.5204 121.1998 118.8907 120.4552 120.6503 119.2629 119.3855 121.3497 120.5412 119.177 120.279 120.1917 119.5613 120.2468 119.8896 120.0691 120.0391 113.3313 108.1095 103.8675 114.9578 108.8803 106.934 114.7097 118.415 119.4965 118.1444 111.6617 111.8847 111.9559 106.5998 106.4433 107.9731 111.911 111.4708 111.6315 108.8672 106.1712 106.498 149.7652 111.4321 111.7103 111.9798 106.6154 106.8019 108.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 27 42 26 34 34 34 38 38 38 30 30 30 38 38 38 30 30 30 34 34 34 29 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 34 34 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 36 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 36 36 2 5 2 5 11 15 11 15 27 28 42 27 28 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 36 36 36 34 31 32 33 31 32 33 35 36 37 35 36 37 39 40 41 39 40 41 28 28 -1.3524 176.7787 177.1777 -4.6911 1.342 -178.7917 -176.9903 2.876 -162.3533 -33.7055 79.647 15.6807 144.3285 -102.319 -16.0564 102.5171 -137.6724 164.7119 -76.7147 43.0958 -178.4693 2.9498 0.9822 -177.5987 179.103 -0.1262 22.6159 -95.3149 145.4331 -94.0331 148.0361 28.7841 143.76 25.8292 -93.4228 -138.9409 -21.0477 96.3587 -20.9044 96.9888 -145.6048 97.8641 -144.2427 -26.8363 -166.3912 11.6717 -45.6978 132.3651 73.5265 -108.4105 -0.7882 179.3323 39.2582 -141.9556 -140.8818 37.9044 -179.4367 1.2704 1.8101 -177.4828 179.895 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0401756961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.89606999999995 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4.163312 3.511374 3.832188 5.635389 4.775183 4.359347 5.645008 4.009429 6.451747 6.201966 5.096917 3.210563 6.224083 7.475240 5.284956 7.121490 5.256154 5.429979 5.305791 1.493723 0.000000 5.270715 4.766726 5.169552 6.119906 5.878433 4.431836 5.861274 7.111455 6.878598 5.171623 4.612591 4.921493 6.331988 5.505410 5.366568 6.618875 4.896395 7.331404 7.206733 5.839428 4.073631 6.996997 8.347106 5.879499 7.816363 6.160296 6.273241 6.088763 2.165363 1.110434 0.000000 4.367042 3.918489 4.678205 5.822337 5.566330 4.240183 5.226865 6.655528 6.490456 4.501152 3.340014 3.642028 6.321367 5.502485 3.851034 5.162665 3.204680 5.807634 5.874321 4.181748 2.312481 5.404263 6.867632 4.260902 6.251317 5.442154 5.458292 5.719341 2.160592 1.100620 1.772777 0.000000 4.299045 3.220239 3.461820 4.573911 4.600525 2.741831 4.094406 5.508082 5.652166 3.897210 3.238638 3.909248 4.864418 4.458523 4.678879 6.017906 4.433410 6.944053 6.495351 5.638255 3.557807 6.787900 7.977084 5.856242 7.733706 5.513777 5.894365 5.541108 2.163130 1.102783 1.772700 1.782287 0.000000 3.566104 3.690573 4.139551 4.340275 3.575837 3.713120 5.182242 5.372106 4.434345 3.315127 4.139864 4.037404 4.510828 2.884647 4.970306 5.938464 5.304057 7.007491 6.080743 6.486853 4.907350 7.248563 7.846441 7.000470 8.227406 4.052125 4.516242 3.546288 1.493947 2.566490 2.983570 3.494666 2.777138 0.000000 3.740729 3.263074 3.341030 3.544744 3.112768 2.788719 4.376862 4.627223 4.102350 3.090134 3.966463 4.184673 3.580503 2.462830 5.310347 6.364921 5.658660 7.522124 6.467912 6.941729 5.149722 7.775707 8.392261 7.445404 8.795388 4.494382 5.160371 4.010288 2.163454 2.742351 3.206553 3.726854 2.495519 1.103669 0.000000 3.131729 3.784788 4.367912 4.249403 3.147991 4.187595 5.448931 5.192093 3.801064 3.017697 4.305653 3.928898 4.491338 2.386596 4.886187 5.641949 5.477171 6.765686 5.609099 6.634667 5.287297 7.202922 7.496644 7.283495 8.191025 3.253395 3.797672 2.550007 2.157137 3.482650 4.003453 4.270379 3.712930 1.102532 1.794617 0.000000 4.630374 4.765695 5.078365 5.225249 4.507686 4.512017 6.108619 6.287021 5.327335 4.401068 5.202627 5.100432 5.221731 3.668096 5.934595 6.878111 6.157836 7.866131 7.046636 7.254392 5.721007 8.035193 8.690441 7.680065 8.960882 4.937906 5.301086 4.291556 2.164996 3.026743 3.039947 4.024648 3.337624 1.110188 1.770058 1.772933 0.000000 3.524278 4.427463 5.495685 6.019266 5.078103 5.294498 6.370716 6.874496 5.737784 4.140196 4.107844 3.492606 6.535804 4.747243 3.648665 4.473114 3.692128 5.170645 4.922448 4.524977 3.572542 5.194918 6.011953 4.994170 6.046528 3.770375 3.509292 3.830131 1.493762 2.580649 3.063108 2.751130 3.489966 2.562903 3.491030 2.745265 3.001181 0.000000 4.580016 5.455099 6.417988 6.904859 5.953521 6.097337 7.318187 7.814860 6.613542 5.148409 5.178969 4.601722 7.312938 5.475274 4.673321 5.414588 4.580344 5.962598 5.877398 5.231181 4.425303 5.881464 6.749665 5.559177 6.617603 4.643179 4.286114 4.538329 2.162344 3.058568 3.152678 3.300775 4.064947 2.977719 3.996515 3.225884 3.006405 1.110178 0.000000 3.053351 4.455214 5.608743 5.887707 4.726248 5.578827 6.528432 6.667453 5.206072 3.854794 4.239806 3.346696 6.453878 4.404682 3.543120 4.091227 3.958270 4.875296 4.335479 4.773201 4.089748 5.176313 5.586963 5.425115 6.048666 2.885607 2.548254 2.915191 2.159538 3.487764 4.066509 3.693397 4.245798 2.765661 3.724184 2.488888 3.292924 1.102009 1.773862 0.000000 3.704729 4.564695 5.760048 6.470255 5.625750 5.629000 6.504627 7.243124 6.267989 4.477451 3.933806 3.295789 7.099366 5.477104 3.060850 3.910291 2.814632 4.412565 4.567866 3.495386 2.772662 4.237564 5.316839 3.911109 5.053236 4.095160 3.655079 4.449900 2.161974 2.754544 3.309672 2.467019 3.696028 3.492631 4.283528 3.720672 4.007952 1.100851 1.775083 1.782249 0.000000 3.098758 4.797082 5.794811 5.218002 4.019389 6.603002 6.369339 5.125500 3.322485 3.709694 5.004076 4.041220 6.070983 4.549872 4.568796 4.077639 5.959297 5.207491 3.076611 6.774858 6.540763 6.459693 5.293688 7.846622 7.358009 2.299221 2.924334 2.898767 6.195875 7.295076 8.275808 7.416059 7.361061 6.099503 6.302055 5.255974 7.014830 6.043143 6.934575 5.167825 6.243883 0.000000 C15H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.89606999999995 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.1512,.3502,.052;.7677,1.7034,-1.4268;.7959,3.0879,-1.9803;-.554,3.6538,-1.4645;-.9496,2.804,-.2323;1.6591,3.6315,-1.5639;.8865,3.1055,-3.0734;-1.3197,3.5369,-2.2448;-2.0186,2.5556,-.1909;-.1714,1.5973,-.4506;1.3879,.5804,-1.602;.8034,-.2521,-.6884;-.4931,4.7215,-1.22;-.6589,3.262,.7235;1.2444,-1.607,-.6141;.3262,-2.634,-.4073;2.6034,-1.875,-.7787;.7898,-3.9457,-.3277;-.7389,-2.4144,-.3209;3.0506,-3.1904,-.707;3.2918,-1.0515,-.9684;2.1467,-4.2271,-.4727;.0751,-4.7535,-.1602;4.1136,-3.4054,-.8329;2.5012,-5.258,-.4118;-1.0682,-.1433,1.2645;-.6725,-1.1642,1.78;-1.2211,.793,2.0291;2.6378,1.4062,1.5317;3.8365,1.6522,.6751;4.6857,2.0572,1.2649;4.197,.7279,.1987;3.6307,2.3873,-.1209;1.8405,2.5822,1.9933;1.7538,3.3543,1.2094;.8285,2.2833,2.3128;2.3127,3.0796,2.8663;2.5418,.1383,2.3156;3.1049,.2077,3.2698;1.4989,-.0984,2.5816;2.9554,-.7197,1.7637;-3.1081,-.5471,.2837; 0.2678124 0.2044470 0.1424205 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= 421 421 421 421 421 MxSgAt= 42 MxSgA2= 42. 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= 422 422 422 422 422 MxSgAt= 42 MxSgA2= 42. 1 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00009 -0.00002 0.00028 0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00015 0.00252 0.00022 -0.00000 0.00002 0.00008 0.00003 0.00021 -0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00000 0.00182 0.00014 0.00005 0.20635 -0.04360 0.01603 0.02186 0.00081 -0.04314 0.00139 0.02390 0.01434 -0.04159 0.00495 0.02356 0.00710 0.00000 0.10629 -0.02320 0.31122 0.03516 -0.05575 -0.08513 -0.03086 0.01727 0.03910 0.04729 0.81459 0.06999 -0.00253 0.08707 0.08830 0.03148 0.23479 -0.01400 -0.01179 -0.00685 0.03987 0.02834 0.00088 0.00038 -0.00769 2.61423 0.62234 0.23027 231.97538 -49.01067 71.63785 97.72520 3.61595 -48.49888 6.21350 106.80955 64.07634 -46.75917 22.12441 105.29841 31.74267 0.00014 0.03793 -0.00828 0.11105 0.01255 -0.01989 -0.03038 -0.01101 0.00616 0.01395 0.01687 0.29067 0.02497 -0.00090 0.03107 0.03151 0.01123 0.08378 -0.00499 -0.00421 -0.00244 0.01423 0.01011 0.00031 0.00013 -0.00274 0.93282 0.22207 0.08217 82.77458 -17.48823 25.56217 34.87078 1.29026 -17.30561 2.21713 38.11230 22.86403 -16.68483 7.89454 37.57309 11.32658 0.00005 0.03545 -0.00774 0.10381 0.01173 -0.01860 -0.02840 -0.01029 0.00576 0.01304 0.01577 0.27172 0.02335 -0.00084 0.02904 0.02945 0.01050 0.07832 -0.00467 -0.00393 -0.00228 0.01330 0.00945 0.00029 0.00013 -0.00256 0.87201 0.20759 0.07681 77.37866 -16.34820 23.89582 32.59762 1.20615 -16.17748 2.07260 35.62783 21.37357 -15.59718 7.37991 35.12377 10.58822 0.00005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.002812 -0.001173 -0.000741 -0.000084 -0.000020 -0.000861 -0.000543 -0.000116 -0.000002 -0.002509 -0.005458 -0.001890 0.000318 0.002032 -0.000307 -0.000331 0.000651 0.000100 -0.000477 0.000703 0.001073 0.000309 0.000009 0.000758 0.000333 -0.002142 -0.001516 -0.002251 -0.522465 -0.010545 -0.004711 -0.006948 -0.006723 0.008804 0.015988 0.005872 0.003277 0.003897 -0.001795 0.002722 0.015319 -0.000631 0.002430 -0.001342 -0.001091 -0.000815 -0.000675 -0.001462 -0.000629 -0.000363 0.000189 0.000318 0.004799 0.001081 -0.000853 -0.002223 0.000251 0.000531 -0.000632 0.000271 0.000841 -0.000368 -0.001259 -0.000105 0.000282 -0.000442 -0.000065 0.003942 0.003820 0.005971 0.653232 -0.003432 0.001249 -0.006799 -0.001841 -0.001973 -0.007477 0.001619 -0.008242 0.002516 -0.003162 0.004364 -0.008210 0.001114 0.000382 0.002514 0.001832 0.000899 0.000695 0.002323 0.001172 0.000479 -0.000187 0.002191 0.000658 0.000809 0.000535 0.000191 0.000057 -0.000200 -0.000019 -0.000371 -0.000364 -0.000334 0.000187 -0.000204 -0.000291 -0.000316 -0.000268 -0.001800 -0.002304 -0.003720 -0.130767 0.013977 0.003462 0.013747 0.008563 -0.006831 -0.008511 -0.007491 0.004965 -0.006413 0.004956 -0.007086 -0.007109 -0.000483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.000221 0.000298 0.000323 0.000528 0.001756 -0.000056 0.000103 0.000391 0.001436 0.001578 0.000909 -0.001141 0.000261 0.002869 -0.001411 -0.000913 -0.001206 -0.000688 -0.000580 -0.000685 -0.000874 -0.000628 -0.000484 -0.000382 -0.000428 0.000013 -0.000956 0.001742 0.138551 0.002611 0.006482 -0.000570 -0.003613 0.008848 -0.001607 0.009747 0.001913 -0.009966 -0.005097 -0.011284 -0.002878 0.000349 -0.000254 0.000552 0.001190 0.001359 0.002064 0.001458 0.000519 0.000748 0.001128 0.001352 -0.000160 -0.001162 0.001290 0.003990 -0.001159 -0.000516 -0.001549 -0.000303 -0.000276 -0.000654 -0.002073 -0.000376 -0.000156 -0.000558 -0.000200 -0.000096 0.000060 -0.000406 0.082208 -0.001038 -0.007275 -0.005827 0.006821 -0.005811 -0.000814 -0.005419 -0.012942 0.006729 0.010066 0.003198 0.004787 0.000137 0.003768 0.001560 0.000695 0.000703 0.001847 -0.000144 0.000357 0.000557 0.001269 0.003960 0.007023 0.002898 0.000264 0.001874 0.001430 0.000821 0.000839 0.000338 0.000701 0.000305 0.000589 0.000275 0.000204 0.000160 0.000130 0.001388 0.000447 0.000723 0.697333 -0.005238 -0.010767 -0.001365 -0.008634 0.002579 0.001180 -0.003144 -0.002003 -0.001215 -0.007500 -0.001426 0.000074 0.000620 0.98 -0.0871 0.1792 -0.195 -0.6022 0.7741 -0.0405 0.7935 0.6072 -0.0028 -0.0025 0.0053 -0.381 -0.333 0.714 -0.136 -0.119 0.255 -0.127 -0.111 0.238 1 C 13 -0.1448 0.9386 -0.313 0.9792 0.0906 -0.1813 0.1419 0.3328 0.9323 -0.0019 -0.0012 0.0032 -0.256 -0.167 0.423 -0.091 -0.06 0.151 -0.085 -0.056 0.141 2 C 13 -0.5482 0.836 0.0228 0.7554 0.5067 -0.4155 0.359 0.2106 0.9093 -0.0013 -0.0012 0.0025 -0.172 -0.158 0.331 -0.061 -0.056 0.118 -0.057 -0.053 0.11 3 C 13 -0.5113 0.8582 0.0459 0.6584 0.4255 -0.6209 0.5524 0.2872 0.7825 -0.0011 -0.001 0.0021 -0.147 -0.137 0.284 -0.052 -0.049 0.101 -0.049 -0.046 0.095 4 C 13 -0.5448 0.8266 -0.1414 -0.6134 -0.2778 0.7393 0.5718 0.4895 0.6584 -0.0021 -0.0017 0.0039 -0.288 -0.23 0.518 -0.103 -0.082 0.185 -0.096 -0.077 0.173 5 C 13 0.0084 0.9994 0.0348 0.9321 0.0047 -0.3621 0.362 -0.0354 0.9315 -0.0015 -0.0014 0.0029 -0.783 -0.762 1.545 -0.279 -0.272 0.551 -0.261 -0.254 0.515 6 H 1 -0.3178 0.9437 -0.0921 0.9105 0.2766 -0.3072 0.2644 0.1815 0.9472 -7.0E-4 -7.0E-4 0.0014 -0.373 -0.366 0.739 -0.133 -0.131 0.264 -0.124 -0.122 0.247 7 H 1 -0.4961 0.8628 -0.097 0.6954 0.328 -0.6394 0.5199 0.3847 0.7627 -7.0E-4 -6.0E-4 0.0013 -0.347 -0.33 0.678 -0.124 -0.118 0.242 -0.116 -0.11 0.226 8 H 1 -0.6055 0.7591 -0.2392 -0.5471 -0.1787 0.8177 0.578 0.626 0.5235 -0.0014 -0.0012 0.0026 -0.724 -0.651 1.374 -0.258 -0.232 0.49 -0.241 -0.217 0.458 9 H 1 0.7666 -0.5955 0.2403 -0.5963 -0.5214 0.6103 0.2382 0.6112 0.7548 -0.0033 -0.0025 0.0058 -0.128 -0.097 0.225 -0.046 -0.035 0.08 -0.043 -0.032 0.075 10 N 14 0.8802 -0.3115 0.3581 -0.4728 -0.5108 0.718 0.0407 0.8013 0.5969 -0.0058 -0.0042 0.0101 -0.225 -0.163 0.389 -0.08 -0.058 0.139 -0.075 -0.054 0.13 11 N 14 0.9577 0.0876 0.274 0.1326 0.7107 -0.6909 -0.2553 0.698 0.669 -0.0023 -0.0019 0.0043 -0.09 -0.075 0.165 -0.032 -0.027 0.059 -0.03 -0.025 0.055 12 N 14 -0.3075 0.9461 0.1014 -0.6751 -0.292 0.6775 0.6706 0.1399 0.7285 -9.0E-4 -9.0E-4 0.0018 -0.485 -0.461 0.946 -0.173 -0.164 0.338 -0.162 -0.154 0.316 13 H 1 -0.5031 0.858 0.1032 -0.452 -0.363 0.8148 0.7366 0.3633 0.5705 -0.0037 -0.0029 0.0065 -1.963 -1.524 3.488 -0.701 -0.544 1.244 -0.655 -0.508 1.163 14 H 1 0.7575 0.6519 -0.0356 0.3956 -0.415 0.8193 -0.5194 0.6347 0.5722 -0.0015 -0.0012 0.0027 -0.197 -0.165 0.362 -0.07 -0.059 0.129 -0.066 -0.055 0.121 15 C 13 0.841 0.5408 -0.0136 0.2639 -0.3882 0.883 -0.4722 0.7462 0.4692 -9.0E-4 -7.0E-4 0.0016 -0.122 -0.096 0.218 -0.044 -0.034 0.078 -0.041 -0.032 0.073 16 C 13 0.6473 0.6982 0.3059 0.2652 -0.5825 0.7684 0.7146 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6 1 1 1 1 7 7 7 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 -0.000235805 0.000025055 -0.000105044 0.000426890 0.000145124 -0.000348282 -0.000166197 -0.000093280 -0.000139447 0.000433884 0.000019047 0.000042028 -0.001041604 0.000269672 -0.000402476 0.000020702 0.000003445 0.000070980 -0.000029044 0.000075745 0.000034530 0.000047370 -0.000022287 0.000006516 -0.000077523 0.000020460 -0.000099234 0.001119135 -0.000112198 0.000672762 -0.000168612 -0.000213303 0.000592150 -0.000789532 0.000486304 -0.000431524 -0.000064832 -0.000075365 0.000013769 -0.000452116 -0.000133871 0.000354737 0.000762739 0.000021915 0.000109461 -0.000049542 0.000113894 0.000144687 -0.000364624 0.000071602 -0.000101372 -0.000182758 -0.000047815 -0.000050962 0.000228596 -0.000046585 -0.000189586 0.000173457 -0.000234262 0.000084345 0.000088242 -0.000019538 -0.000005074 0.000067451 0.000209698 -0.000057001 -0.000000933 0.000002629 0.000039745 -0.000021650 0.000018824 -0.000021844 -0.000021615 -0.000007725 0.000009930 -0.000310164 -0.000612115 0.000204872 -0.000082010 0.000146836 0.000116690 0.000084432 -0.000370833 0.000184890 -0.000752378 -0.000799615 -0.000636204 -0.000067629 -0.000016231 0.000049706 -0.000184054 0.000173577 0.000095471 0.000566188 0.000273812 -0.000424761 0.000064722 0.000070415 0.000012280 0.000541130 0.000164793 0.000543260 -0.000099780 -0.000030308 -0.000047902 0.000145773 0.000373494 -0.000442401 0.000063134 0.000091760 -0.000026237 0.000322882 -0.000068199 0.000046383 0.000051448 0.000022357 -0.000011351 -0.000108386 0.000030931 0.000030334 0.000022433 0.000001885 0.000034205 0.000040182 0.000070256 0.000046972 0.001119135 0.000292029 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7551 0.7550 0.7550 0.7549 0.7550 0.7550 0.7551 0.7550 0.7550 0.7550 0.7551 0.7550 0.7550 0.7550 0.7550 0.7549 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -1070.93003883795 -1070.93003992555 -0.000001087599 -1070.93003999120 -0.000000065657 -1070.93003999312 -0.000000001913 -1070.93003999508 -0.000000001961 -1070.93003999512 -0.000000000045 -1070.93003999514 -0.000000000016 -1070.93004000 7 0.7547 8.779277021190e+02 -6.100684108859e+03 2.310904790991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572495502 LenY= 1572316132 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7547 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00106 0.00020 0.00008 -0.00000 0.00032 -0.00000 -0.00000 0.00000 0.00009 0.00208 0.00193 0.00421 0.00000 0.00010 -0.00027 0.00013 0.00037 -0.00008 -0.00001 -0.00008 -0.00000 0.00010 0.00000 0.00000 -0.00001 0.00025 0.00003 0.00003 0.22332 -0.03740 0.02488 0.00441 0.00701 -0.03767 0.00508 0.00607 0.02429 -0.03645 0.02503 0.00701 0.00445 0.00000 1.19598 0.22521 0.08733 -0.00064 0.35967 -0.00926 -0.01638 0.01080 0.39261 0.67140 0.62393 1.36062 0.00285 0.42938 -0.30751 0.14927 0.41250 -0.08681 -0.03505 -0.09516 -0.00285 0.10790 0.01977 0.01821 -0.03245 0.35388 0.14427 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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)|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)|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) 0 2-A -1070.93004 0.754689 0. 0.750018 6.808E-9 1.606E-6 11.9831018,-6.7938315,-5.1892703,-9.4593716,6.7880048,0.3600408 C01 [X(C15H22B1I1N3)] -0.2671418 2.5690055 -1.0313893 -0.000001742 0.000001373 0.000000890 0.000002097 -0.000000818 -0.000001969 0.000000231 -0.000000047 -0.000000207 0.000001102 0.000001619 -0.000000613 0.000001207 0.000003496 0.000001955 0.000002330 0.000001496 0.000001494 0.000000071 0.000001726 0.000000362 -0.000000018 0.000001625 -0.000000495 -0.000000735 0.000001099 -0.000001823 -0.000001551 -0.000003460 -0.000005982 -0.000001098 0.000002075 0.000000720 0.000002724 -0.000000751 0.000001328 0.000000555 0.000001610 -0.000000545 -0.000000864 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.3916,-.0105,-.0392;-.9058,1.4913,-1.5698;-2.0066,2.2449,-2.2363;-3.2428,1.3886,-1.8528;-2.857,.598,-.5787;-2.0609,3.262,-1.8164;-1.8607,2.3386,-3.3196;-3.4614,.6805,-2.665;-3.2075,-.4428,-.5808;-1.4065,.6295,-.6464;.387,1.4318,-1.6111;.6929,.4915,-.6669;-4.1412,1.9985,-1.6968;-3.193,1.0792,.3504;2.0629,.1562,-.4513;2.4334,-1.1655,-.2134;3.0149,1.1741,-.5103;3.7779,-1.4589,.0052;1.6836,-1.9579,-.2103;4.3549,.8649,-.3002;2.6954,2.1933,-.7276;4.7381,-.45,-.0333;4.0726,-2.4921,.1975;5.1038,1.6581,-.3431;5.7899,-.689,.1362;-.5772,-1.0582,1.1534;.4403,-1.26,1.7767;-1.5296,-.7027,1.825;.0124,2.9081,1.5105;.5173,4.0636,.7097;.5552,4.995,1.3131;1.5379,3.8891,.3363;-.1299,4.279,-.1568;-1.4473,2.8426,1.8215;-2.0652,3.1788,.971;-1.7544,1.822,2.1038;-1.7136,3.4996,2.6759;.9551,2.1563,2.3922;1.0904,2.6658,3.3692;.5849,1.1424,2.6141;1.9549,2.0624,1.9411;-1.1955,-3.0004,.0895; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 120 C1[X(C15H22BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.89606999999995 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.3916,-.0105,-.0392;-.9058,1.4913,-1.5698;-2.0066,2.2449,-2.2363;-3.2428,1.3886,-1.8528;-2.857,.598,-.5787;-2.0609,3.262,-1.8164;-1.8607,2.3386,-3.3196;-3.4614,.6805,-2.665;-3.2075,-.4428,-.5808;-1.4065,.6295,-.6464;.387,1.4318,-1.6111;.6929,.4915,-.6669;-4.1412,1.9985,-1.6968;-3.193,1.0792,.3504;2.0629,.1562,-.4513;2.4334,-1.1655,-.2134;3.0149,1.1741,-.5103;3.7779,-1.4589,.0052;1.6836,-1.9579,-.2103;4.3549,.8649,-.3002;2.6954,2.1933,-.7276;4.7381,-.45,-.0333;4.0726,-2.4921,.1975;5.1038,1.6581,-.3431;5.7899,-.689,.1362;-.5772,-1.0582,1.1534;.4403,-1.26,1.7767;-1.5296,-.7027,1.825;.0124,2.9081,1.5105;.5173,4.0636,.7097;.5552,4.995,1.3131;1.5379,3.8891,.3363;-.1299,4.279,-.1568;-1.4473,2.8426,1.8215;-2.0652,3.1788,.971;-1.7544,1.822,2.1038;-1.7136,3.4996,2.6759;.9551,2.1563,2.3922;1.0904,2.6658,3.3692;.5849,1.1424,2.6141;1.9549,2.0624,1.9411;-1.1955,-3.0004,.0895; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_tBuI_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 28 29 29 29 30 30 30 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 42 36 30 34 38 31 32 33 35 36 37 39 40 41 1.3447 1.3499 1.5982 1.4913 1.3587 1.2948 1.5519 1.1018 1.0971 1.5483 1.0995 1.097 1.0982 1.4524 1.099 1.3673 1.4268 1.3931 1.3949 1.3935 1.0909 1.3911 1.0901 1.3934 1.0915 1.3953 1.0917 1.0918 1.2102 1.2184 2.2992 2.55 1.4937 1.4939 1.4938 1.1104 1.1006 1.1028 1.1037 1.1025 1.1102 1.1102 1.102 1.1009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 26 30 30 34 29 29 29 31 31 32 29 29 29 35 35 36 28 29 29 29 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 36 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 42 28 42 42 36 34 38 38 31 32 33 32 33 33 35 36 37 36 37 37 34 39 40 41 40 41 41 102.6768 124.1434 133.1589 110.6243 138.2403 111.1319 101.4642 109.427 112.7221 112.0829 113.3983 107.6962 106.6555 109.3394 112.3809 109.1787 111.776 107.4727 113.7573 101.5067 113.3206 109.8288 108.6021 109.5865 109.3056 136.2536 114.419 103.4685 113.3977 127.8645 118.7377 120.2684 118.5204 121.1998 118.8907 120.4552 120.6503 119.2629 119.3855 121.3497 120.5412 119.177 120.279 120.1917 119.5613 120.2468 119.8896 120.0691 120.0391 113.3313 108.1095 103.8675 114.9578 108.8803 106.934 114.7097 118.415 119.4965 118.1444 111.6617 111.8847 111.9559 106.5998 106.4433 107.9731 111.911 111.4708 111.6315 108.8672 106.1712 106.498 149.7652 111.4321 111.7103 111.9798 106.6154 106.8019 108.0087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 27 42 26 34 34 34 38 38 38 30 30 30 38 38 38 30 30 30 34 34 34 29 35 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 34 34 34 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 36 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 36 36 36 2 5 2 5 11 15 11 15 27 28 42 27 28 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 36 36 36 34 31 32 33 31 32 33 35 36 37 35 36 37 39 40 41 39 40 41 28 28 28 -1.3524 176.7787 177.1777 -4.6911 1.342 -178.7917 -176.9903 2.876 -162.3533 -33.7055 79.647 15.6807 144.3285 -102.319 -16.0564 102.5171 -137.6724 164.7119 -76.7147 43.0958 -178.4693 2.9498 0.9822 -177.5987 179.103 -0.1262 22.6159 -95.3149 145.4331 -94.0331 148.0361 28.7841 143.76 25.8292 -93.4228 -138.9409 -21.0477 96.3587 -20.9044 96.9888 -145.6048 97.8641 -144.2427 -26.8363 -166.3912 11.6717 -45.6978 132.3651 73.5265 -108.4105 -0.7882 179.3323 39.2582 -141.9556 -140.8818 37.9044 -179.4367 1.2704 1.8101 -177.4828 179.895 -0.5869 -1.3305 178.1876 -0.951 179.6653 178.3404 -1.0432 -0.0209 -179.865 -179.5292 0.6266 -0.3642 -179.821 179.0127 -0.4441 0.8567 -179.6864 -179.3002 0.1567 -37.2672 90.4534 -148.5622 10.4016 74.4827 -166.1237 -44.7598 -82.7719 36.6217 157.9856 38.6724 160.8637 -80.1727 -163.7635 -41.5722 77.3915 82.6016 -158.2591 -36.957 -74.7139 44.4254 165.7274 -35.4553 88.4743 -157.4355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00059 0.00091 0.00129 0.00137 0.00326 0.00470 0.00593 0.00721 0.00759 0.00854 0.01104 0.01313 0.01809 0.01845 0.01982 0.02081 0.02212 0.02377 0.02489 0.02625 0.02808 0.02900 0.02976 0.03044 0.03054 0.03817 0.04036 0.04462 0.04470 0.04594 0.04856 0.05021 0.05402 0.05442 0.05554 0.05570 0.05626 0.05672 0.06138 0.06299 0.06349 0.06603 0.07163 0.07811 0.08387 0.08786 0.09104 0.09848 0.09949 0.10934 0.11272 0.11479 0.11723 0.11825 0.12085 0.12235 0.12569 0.12730 0.13316 0.13730 0.14166 0.14493 0.14569 0.15065 0.17859 0.18332 0.18483 0.18598 0.19049 0.19438 0.19704 0.21240 0.21983 0.22486 0.23032 0.23355 0.23695 0.24752 0.25270 0.28914 0.29246 0.31046 0.31135 0.31343 0.31420 0.32242 0.32889 0.33187 0.33605 0.33660 0.33965 0.34120 0.34197 0.34393 0.34433 0.34627 0.34669 0.34798 0.35105 0.35187 0.35551 0.35578 0.35999 0.36492 0.36568 0.36679 0.36764 0.37481 0.39620 0.43400 0.43650 0.46112 0.49106 0.49813 0.50197 0.52947 0.53917 0.65726 1.13012 Angle between quadratic step and forces= 79.52 degrees. 1 2 0.00014525 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.54107 2.55088 3.02025 2.81819 2.56758 2.44685 2.93262 2.08201 2.07317 2.92581 2.07774 2.07295 2.07538 2.74473 2.07673 2.58377 2.69623 2.63256 2.63598 2.63325 2.06156 2.62887 2.05993 2.63306 2.06263 2.63673 2.06308 2.06325 2.28691 2.30245 4.34490 4.81882 2.82273 2.82315 2.82280 2.09842 2.07987 2.08396 2.08563 2.08348 2.09795 2.09793 2.08249 2.08031 1.79205 2.16671 2.32406 1.93076 2.41275 1.93962 1.77089 1.90986 1.96737 1.95622 1.97917 1.87965 1.86149 1.90833 1.96142 1.90553 1.95086 1.87575 1.98544 1.77163 1.97782 1.91687 1.89546 1.91264 1.90774 2.37807 1.99699 1.80587 1.97916 2.23166 2.07236 2.09908 2.06857 2.11534 2.07503 2.10234 2.10574 2.08153 2.08367 2.11795 2.10384 2.08003 2.09926 2.09774 2.08674 2.09870 2.09247 2.09560 2.09508 1.97800 1.88687 1.81283 2.00639 1.90032 1.86635 2.00206 2.06673 2.08561 2.06201 1.94887 1.95276 1.95400 1.86052 1.85779 1.88449 1.95322 1.94553 1.94834 1.90009 1.85304 1.85874 2.61390 1.94486 1.94971 1.95442 1.86079 1.86405 1.88511 -0.02360 3.08537 3.09233 -0.08188 0.02342 -3.12050 -3.08906 0.05020 -2.83360 -0.58827 1.39010 0.27368 2.51901 -1.78580 -0.28024 1.78926 -2.40284 2.87477 -1.33892 0.75216 -3.11488 0.05148 0.01714 -3.09968 3.12594 -0.00220 0.39472 -1.66356 2.53829 -1.64119 2.58372 0.50238 2.50909 0.45080 -1.63053 -2.42498 -0.36735 1.68178 -0.36485 1.69277 -2.54128 1.70805 -2.51751 -0.46838 -2.90407 0.20371 -0.79758 2.31021 1.28328 -1.89212 -0.01376 3.12994 0.68518 -2.47759 -2.45885 0.66156 -3.13176 0.02217 0.03159 -3.09766 3.13976 -0.01024 -0.02322 3.10996 -0.01660 3.13575 3.11263 -0.01821 -0.00036 -3.13924 -3.13338 0.01094 -0.00636 -3.13847 3.12436 -0.00775 0.01495 -3.13612 -3.12938 0.00274 -0.65044 1.57871 -2.59290 0.18154 1.29997 -2.89941 -0.78121 -1.44464 0.63917 2.75737 0.67496 2.80760 -1.39928 -2.85821 -0.72557 1.35074 1.44167 -2.76214 -0.64502 -1.30400 0.77537 2.89249 -0.61881 1.54417 -2.74777 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00016 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00003 -0.00006 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00004 0.00017 -0.00008 0.00013 0.00004 0.00002 0.00008 0.00006 -0.00007 -0.00004 -0.00005 -0.00012 -0.00009 -0.00009 0.00007 0.00007 0.00006 0.00025 0.00025 0.00024 0.00016 0.00000 0.00003 -0.00013 -0.00019 -0.00001 -0.00011 -0.00013 -0.00012 -0.00008 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 0.00012 0.00012 0.00014 0.00014 0.00014 0.00016 0.00013 0.00012 0.00015 -0.00029 -0.00008 -0.00031 -0.00009 -0.00032 -0.00010 -0.00002 -0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 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 0.00003 0.00005 0.00004 -0.00043 -0.00027 -0.00028 -0.00026 -0.00014 -0.00015 -0.00013 -0.00011 -0.00009 -0.00010 -0.00024 -0.00021 -0.00022 -0.00012 -0.00012 -0.00012 0.00001 0.00001 0.00002 0.00043 0.00047 0.00045 2.54107 2.55088 3.02024 2.81818 2.56758 2.44685 2.93262 2.08202 2.07317 2.92581 2.07773 2.07295 2.07538 2.74473 2.07673 2.58377 2.69622 2.63256 2.63598 2.63325 2.06156 2.62887 2.05993 2.63306 2.06263 2.63673 2.06308 2.06325 2.28691 2.30245 4.34493 4.81826 2.82273 2.82316 2.82280 2.09842 2.07987 2.08396 2.08563 2.08349 2.09795 2.09793 2.08249 2.08031 1.79205 2.16672 2.32405 1.93076 2.41274 1.93962 1.77090 1.90983 1.96739 1.95622 1.97917 1.87965 1.86151 1.90834 1.96141 1.90553 1.95085 1.87575 1.98542 1.77163 1.97783 1.91687 1.89545 1.91265 1.90774 2.37807 1.99700 1.80587 1.97916 2.23166 2.07237 2.09908 2.06857 2.11534 2.07503 2.10234 2.10574 2.08153 2.08366 2.11796 2.10384 2.08003 2.09927 2.09774 2.08674 2.09870 2.09247 2.09560 2.09508 1.97802 1.88686 1.81282 2.00641 1.90030 1.86635 2.00222 2.06670 2.08561 2.06199 1.94885 1.95276 1.95399 1.86052 1.85779 1.88450 1.95322 1.94559 1.94830 1.90008 1.85304 1.85871 2.61383 1.94484 1.94970 1.95441 1.86080 1.86405 1.88511 -0.02365 3.08554 3.09226 -0.08174 0.02346 -3.12049 -3.08898 0.05025 -2.83367 -0.58831 1.39006 0.27356 2.51892 -1.78590 -0.28016 1.78933 -2.40278 2.87502 -1.33867 0.75240 -3.11471 0.05149 0.01718 -3.09981 3.12575 -0.00221 0.39461 -1.66369 2.53817 -1.64127 2.58362 0.50229 2.50900 0.45070 -1.63062 -2.42485 -0.36723 1.68192 -0.36471 1.69291 -2.54112 1.70818 -2.51739 -0.46824 -2.90437 0.20363 -0.79789 2.31012 1.28296 -1.89222 -0.01378 3.12994 0.68517 -2.47759 -2.45889 0.66153 -3.13175 0.02218 0.03159 -3.09766 3.13975 -0.01025 -0.02322 3.10997 -0.01660 3.13575 3.11263 -0.01821 -0.00036 -3.13924 -3.13338 0.01093 -0.00636 -3.13847 3.12436 -0.00775 0.01495 -3.13612 -3.12938 0.00273 -0.65041 1.57876 -2.59286 0.18112 1.29970 -2.89968 -0.78147 -1.44478 0.63902 2.75724 0.67485 2.80751 -1.39938 -2.85845 -0.72578 1.35051 1.44155 -2.76226 -0.64514 -1.30399 0.77538 2.89251 -0.61838 1.54463 -2.74732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000687 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.634602e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 28 29 29 29 30 30 30 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 42 36 30 34 38 31 32 33 35 36 37 39 40 41 1.3447 1.3499 1.5982 1.4913 1.3587 1.2948 1.5519 1.1018 1.0971 1.5483 1.0995 1.097 1.0982 1.4524 1.099 1.3673 1.4268 1.3931 1.3949 1.3935 1.0909 1.3911 1.0901 1.3934 1.0915 1.3953 1.0917 1.0918 1.2102 1.2184 2.2992 2.55 1.4937 1.4939 1.4938 1.1104 1.1006 1.1028 1.1037 1.1025 1.1102 1.1102 1.102 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 26 30 30 34 29 29 29 31 31 32 29 29 29 35 35 36 28 29 29 29 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 28 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 36 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 42 28 42 42 36 34 38 38 31 32 33 32 33 33 35 36 37 36 37 37 34 39 40 41 40 41 41 102.6768 124.1434 133.1589 110.6243 138.2403 111.1319 101.4642 109.427 112.7221 112.0829 113.3983 107.6962 106.6555 109.3394 112.3809 109.1787 111.776 107.4727 113.7573 101.5067 113.3206 109.8288 108.6021 109.5865 109.3056 136.2536 114.419 103.4685 113.3977 127.8645 118.7377 120.2684 118.5204 121.1998 118.8907 120.4552 120.6503 119.2629 119.3855 121.3497 120.5412 119.177 120.279 120.1917 119.5613 120.2468 119.8896 120.0691 120.0391 113.3313 108.1095 103.8675 114.9578 108.8803 106.934 114.7097 118.415 119.4965 118.1444 111.6617 111.8847 111.9559 106.5998 106.4433 107.9731 111.911 111.4708 111.6315 108.8672 106.1712 106.498 149.7652 111.4321 111.7103 111.9798 106.6154 106.8019 108.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 27 42 26 34 34 34 38 38 38 30 30 30 38 38 38 30 30 30 34 34 34 29 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 34 34 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 36 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 36 36 2 5 2 5 11 15 11 15 27 28 42 27 28 42 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 36 36 36 34 31 32 33 31 32 33 35 36 37 35 36 37 39 40 41 39 40 41 28 28 -1.3524 176.7787 177.1777 -4.6911 1.342 -178.7917 -176.9903 2.876 -162.3533 -33.7055 79.647 15.6807 144.3285 -102.319 -16.0564 102.5171 -137.6724 164.7119 -76.7147 43.0958 -178.4693 2.9498 0.9822 -177.5987 179.103 -0.1262 22.6159 -95.3149 145.4331 -94.0331 148.0361 28.7841 143.76 25.8292 -93.4228 -138.9409 -21.0477 96.3587 -20.9044 96.9888 -145.6048 97.8641 -144.2427 -26.8363 -166.3912 11.6717 -45.6978 132.3651 73.5265 -108.4105 -0.7882 179.3323 39.2582 -141.9556 -140.8818 37.9044 -179.4367 1.2704 1.8101 -177.4828 179.895 -0.5869 -1.3305 178.1876 -0.951 179.6653 178.3404 -1.0432 -0.0209 -179.865 -179.5292 0.6266 -0.3642 -179.821 179.0127 -0.4441 0.8567 -179.6864 -179.3002 0.1567 -37.2672 90.4534 -148.5622 10.4016 74.4827 -166.1237 -44.7598 -82.7719 36.6217 157.9856 38.6724 160.8637 -80.1727 -163.7635 -41.5722 77.3915 82.6016 -158.2591 -36.957 -74.7139 44.4254 165.7274 -35.4553 88.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 402 A 402 696 423 82 81 1840.9643440003 42 42 42 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 -0.0427682468 0.000000 2.205058 0.000000 3.538662 1.491321 0.000000 3.657327 2.356340 1.551876 0.000000 2.596071 2.363761 2.486520 1.548270 0.000000 4.081024 2.128589 1.101754 2.215346 3.043493 0.000000 4.293834 2.165992 1.097073 2.228026 3.396227 1.775458 0.000000 4.098299 2.896219 2.178832 1.099491 2.173588 3.057046 2.395816 0.000000 2.899970 3.164929 3.377323 2.230095 1.098246 4.070310 4.129254 2.381179 0.000000 1.344675 1.358706 2.344691 2.324636 1.452449 2.954302 3.205206 2.881018 2.097125 0.000000 2.270995 1.294818 2.604115 3.638113 3.504959 3.063387 2.965308 4.060232 4.182889 2.188866 0.000000 1.349866 2.090614 3.581210 4.207298 3.552627 4.072009 4.119399 4.613777 4.011740 2.104033 1.367273 0.000000 4.565415 3.277381 2.215404 1.096958 2.204674 2.436853 2.819518 1.771006 2.842020 3.233619 4.564315 5.167248 0.000000 3.031043 3.014663 3.075224 2.225308 1.098957 3.277419 4.102368 3.053384 1.784336 2.094633 4.097373 4.059657 2.436166 0.000000 2.494423 3.441869 4.910179 5.624387 4.941346 5.340016 5.327694 5.974429 5.305970 3.506933 2.404377 1.426782 6.590595 5.396223 0.000000 3.056889 4.477461 5.952795 6.436595 5.588471 6.509304 6.353353 6.645774 5.698847 4.260679 3.589837 2.445435 7.445499 6.083780 1.393092 0.000000 3.637212 4.073694 5.416797 6.403706 5.900499 5.641801 5.746277 6.843200 6.429477 4.456871 2.860809 2.425282 7.300486 6.268018 1.394899 2.428934 0.000000 4.414118 5.755063 7.225155 7.800699 6.970912 7.726413 7.567587 8.007184 7.083238 5.627024 4.739912 3.711150 8.806933 7.426622 2.399620 1.393454 2.789308 0.000000 2.850920 4.522082 5.948524 6.177849 5.223476 6.621800 6.378739 6.281506 5.133752 4.053716 3.890142 2.681255 7.196519 5.772269 2.161358 1.090932 3.416364 2.163746 0.000000 4.833573 5.447823 6.791300 7.772375 7.222198 7.014852 7.065524 8.168289 7.679785 5.776544 4.217108 3.699153 8.684391 7.578925 2.403771 2.796795 1.391139 2.413699 3.887415 0.000000 3.854912 3.764404 4.938422 6.097212 5.778978 4.995044 5.243794 6.629382 6.466506 4.390640 2.586367 2.628666 6.907688 6.089081 2.150858 3.408026 1.090066 3.879110 4.303958 2.168270 0.000000 5.148516 6.163012 7.589925 8.389654 7.686463 7.948943 7.881598 8.685417 7.964518 6.268738 4.996276 4.201346 9.359710 8.086330 2.774700 2.420002 2.415452 1.393356 3.411108 1.395296 3.412003 0.000000 5.113085 6.616258 8.082047 8.531086 7.626988 8.647922 8.420757 8.661492 7.603045 6.362133 5.679074 4.590340 9.550937 8.097360 3.387260 2.148497 3.880769 1.091498 2.481824 3.405360 4.970493 2.160199 0.000000 5.751166 6.135783 7.381538 8.486338 8.034545 7.488469 7.604396 8.928059 8.576064 6.598015 4.889522 4.574012 9.349775 8.345864 3.393266 3.888505 2.150751 3.405086 4.979041 1.091737 2.496961 2.161802 4.310364 0.000000 6.221083 7.245402 8.661525 9.479574 8.771330 9.003271 8.924110 9.762645 9.029318 7.357876 6.061525 5.293149 10.450291 9.157789 3.866514 3.408175 3.404322 2.158238 4.311874 2.159662 4.316226 1.091823 2.490764 2.491791 0.000000 1.598248 3.744769 4.944028 4.704217 3.307694 5.448475 5.761305 5.091368 3.210154 2.602884 3.843480 2.707026 5.492635 3.472175 3.319593 3.307996 4.544629 4.521664 2.789256 5.489645 4.981997 5.480020 4.958875 6.472322 6.458359 0.000000 2.356052 4.536573 5.863095 5.809817 4.457870 6.294121 6.649546 6.222381 4.419584 3.584973 4.327397 3.017073 6.608566 4.550544 3.098791 2.818132 4.217054 3.783833 2.445633 4.914535 4.825214 4.733266 4.148002 5.895502 5.624543 1.210182 0.000000 2.291177 4.089887 5.040815 4.564519 3.038382 5.409421 5.985439 5.079871 2.944653 2.810242 4.476232 3.546148 5.149747 2.849001 4.338803 4.480415 5.443188 5.661523 4.005261 6.449885 5.723082 6.542299 6.102091 7.367230 7.511800 1.218406 2.047775 0.000000 3.329133 3.512627 4.307509 4.921030 4.234970 3.936034 5.211730 5.870597 5.096106 3.443462 3.473395 3.323275 5.325971 3.868520 3.952966 5.042525 4.013172 5.959505 5.425123 5.129420 3.566313 5.999404 6.882730 5.560678 6.943167 4.025759 4.198475 3.938906 0.000000 4.240887 3.719985 4.284538 5.278296 5.005662 3.697512 4.986582 6.218056 5.987305 4.163312 3.511374 3.832188 5.635389 4.775183 4.359347 5.645008 4.009429 6.451747 6.201966 5.096917 3.210563 6.224083 7.475240 5.284956 7.121490 5.256154 5.429979 5.305791 1.493723 0.000000 5.270715 4.766726 5.169552 6.119906 5.878433 4.431836 5.861274 7.111455 6.878598 5.171623 4.612591 4.921493 6.331988 5.505410 5.366568 6.618875 4.896395 7.331404 7.206733 5.839428 4.073631 6.996997 8.347106 5.879499 7.816363 6.160296 6.273241 6.088763 2.165363 1.110434 0.000000 4.367042 3.918489 4.678205 5.822337 5.566330 4.240183 5.226865 6.655528 6.490456 4.501152 3.340014 3.642028 6.321367 5.502485 3.851034 5.162665 3.204680 5.807634 5.874321 4.181748 2.312481 5.404263 6.867632 4.260902 6.251317 5.442154 5.458292 5.719341 2.160592 1.100620 1.772777 0.000000 4.299045 3.220239 3.461820 4.573911 4.600525 2.741831 4.094406 5.508082 5.652166 3.897210 3.238638 3.909248 4.864418 4.458523 4.678879 6.017906 4.433410 6.944053 6.495351 5.638255 3.557807 6.787900 7.977084 5.856242 7.733706 5.513777 5.894365 5.541108 2.163130 1.102783 1.772700 1.782287 0.000000 3.566104 3.690573 4.139551 4.340275 3.575837 3.713120 5.182242 5.372106 4.434345 3.315127 4.139864 4.037404 4.510828 2.884647 4.970306 5.938464 5.304057 7.007491 6.080743 6.486853 4.907350 7.248563 7.846441 7.000470 8.227406 4.052125 4.516242 3.546288 1.493947 2.566490 2.983570 3.494666 2.777138 0.000000 3.740729 3.263074 3.341030 3.544744 3.112768 2.788719 4.376862 4.627223 4.102350 3.090134 3.966463 4.184673 3.580503 2.462830 5.310347 6.364921 5.658660 7.522124 6.467912 6.941729 5.149722 7.775707 8.392261 7.445404 8.795388 4.494382 5.160371 4.010288 2.163454 2.742351 3.206553 3.726854 2.495519 1.103669 0.000000 3.131729 3.784788 4.367912 4.249403 3.147991 4.187595 5.448931 5.192093 3.801064 3.017697 4.305653 3.928898 4.491338 2.386596 4.886187 5.641949 5.477171 6.765686 5.609099 6.634667 5.287297 7.202922 7.496644 7.283495 8.191025 3.253395 3.797672 2.550007 2.157137 3.482650 4.003453 4.270379 3.712930 1.102532 1.794617 0.000000 4.630374 4.765695 5.078365 5.225249 4.507686 4.512017 6.108619 6.287021 5.327335 4.401068 5.202627 5.100432 5.221731 3.668096 5.934595 6.878111 6.157836 7.866131 7.046636 7.254392 5.721007 8.035193 8.690441 7.680065 8.960882 4.937906 5.301086 4.291556 2.164996 3.026743 3.039947 4.024648 3.337624 1.110188 1.770058 1.772933 0.000000 3.524278 4.427463 5.495685 6.019266 5.078103 5.294498 6.370716 6.874496 5.737784 4.140196 4.107844 3.492606 6.535804 4.747243 3.648665 4.473114 3.692128 5.170645 4.922448 4.524977 3.572542 5.194918 6.011953 4.994170 6.046528 3.770375 3.509292 3.830131 1.493762 2.580649 3.063108 2.751130 3.489966 2.562903 3.491030 2.745265 3.001181 0.000000 4.580016 5.455099 6.417988 6.904859 5.953521 6.097337 7.318187 7.814860 6.613542 5.148409 5.178969 4.601722 7.312938 5.475274 4.673321 5.414588 4.580344 5.962598 5.877398 5.231181 4.425303 5.881464 6.749665 5.559177 6.617603 4.643179 4.286114 4.538329 2.162344 3.058568 3.152678 3.300775 4.064947 2.977719 3.996515 3.225884 3.006405 1.110178 0.000000 3.053351 4.455214 5.608743 5.887707 4.726248 5.578827 6.528432 6.667453 5.206072 3.854794 4.239806 3.346696 6.453878 4.404682 3.543120 4.091227 3.958270 4.875296 4.335479 4.773201 4.089748 5.176313 5.586963 5.425115 6.048666 2.885607 2.548254 2.915191 2.159538 3.487764 4.066509 3.693397 4.245798 2.765661 3.724184 2.488888 3.292924 1.102009 1.773862 0.000000 3.704729 4.564695 5.760048 6.470255 5.625750 5.629000 6.504627 7.243124 6.267989 4.477451 3.933806 3.295789 7.099366 5.477104 3.060850 3.910291 2.814632 4.412565 4.567866 3.495386 2.772662 4.237564 5.316839 3.911109 5.053236 4.095160 3.655079 4.449900 2.161974 2.754544 3.309672 2.467019 3.696028 3.492631 4.283528 3.720672 4.007952 1.100851 1.775083 1.782249 0.000000 3.098758 4.797082 5.794811 5.218002 4.019389 6.603002 6.369339 5.125500 3.322485 3.709694 5.004076 4.041220 6.070983 4.549872 4.568796 4.077639 5.959297 5.207491 3.076611 6.774858 6.540763 6.459693 5.293688 7.846622 7.358009 2.299221 2.924334 2.898767 6.195875 7.295076 8.275808 7.416059 7.361061 6.099503 6.302055 5.255974 7.014830 6.043143 6.934575 5.167825 6.243883 0.000000 C15H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.89606999999995 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.1512,.3502,.052;.7677,1.7034,-1.4268;.7959,3.0879,-1.9803;-.554,3.6538,-1.4645;-.9496,2.804,-.2323;1.6591,3.6315,-1.5639;.8865,3.1055,-3.0734;-1.3197,3.5369,-2.2448;-2.0186,2.5556,-.1909;-.1714,1.5973,-.4506;1.3879,.5804,-1.602;.8034,-.2521,-.6884;-.4931,4.7215,-1.22;-.6589,3.262,.7235;1.2444,-1.607,-.6141;.3262,-2.634,-.4073;2.6034,-1.875,-.7787;.7898,-3.9457,-.3277;-.7389,-2.4144,-.3209;3.0506,-3.1904,-.707;3.2918,-1.0515,-.9684;2.1467,-4.2271,-.4727;.0751,-4.7535,-.1602;4.1136,-3.4054,-.8329;2.5012,-5.258,-.4118;-1.0682,-.1433,1.2645;-.6725,-1.1642,1.78;-1.2211,.793,2.0291;2.6378,1.4062,1.5317;3.8365,1.6522,.6751;4.6857,2.0572,1.2649;4.197,.7279,.1987;3.6307,2.3873,-.1209;1.8405,2.5822,1.9933;1.7538,3.3543,1.2094;.8285,2.2833,2.3128;2.3127,3.0796,2.8663;2.5418,.1383,2.3156;3.1049,.2077,3.2698;1.4989,-.0984,2.5816;2.9554,-.7197,1.7637;-3.1081,-.5471,.2837; 0.2678124 0.2044470 0.1424205 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= 422 422 422 422 422 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1070.93003999516 -1070.93004000 1 0.7547 8.779277028921e+02 -6.100684102975e+03 2.310904784335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572495502 LenY= 1572316132 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7547 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12657 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.22D-14 1.00D-09 XBig12= 2.41D+02 4.04D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.22D-14 1.00D-09 XBig12= 2.52D+01 5.86D-01. 126 vectors produced by pass 2 Test12= 5.22D-14 1.00D-09 XBig12= 6.76D-01 1.33D-01. 126 vectors produced by pass 3 Test12= 5.22D-14 1.00D-09 XBig12= 1.02D-02 1.13D-02. 126 vectors produced by pass 4 Test12= 5.22D-14 1.00D-09 XBig12= 9.20D-05 7.29D-04. 126 vectors produced by pass 5 Test12= 5.22D-14 1.00D-09 XBig12= 7.84D-07 6.01D-05. 123 vectors produced by pass 6 Test12= 5.22D-14 1.00D-09 XBig12= 5.50D-09 6.90D-06. 59 vectors produced by pass 7 Test12= 5.22D-14 1.00D-09 XBig12= 4.83D-11 8.06D-07. 6 vectors produced by pass 8 Test12= 5.22D-14 1.00D-09 XBig12= 6.30D-13 9.36D-08. 3 vectors produced by pass 9 Test12= 5.22D-14 1.00D-09 XBig12= 7.17D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 9.29D-15 Solved reduced A of dimension 947 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.340 -9.996 254.088 -6.848 -7.116 158.492 268.806 -5.534 265.865 -13.191 -7.039 192.323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00106 0.00020 0.00008 -0.00000 0.00032 -0.00000 -0.00000 0.00000 0.00009 0.00208 0.00193 0.00421 0.00000 0.00010 -0.00027 0.00013 0.00037 -0.00008 -0.00001 -0.00008 -0.00000 0.00010 0.00000 0.00000 -0.00001 0.00025 0.00003 0.00003 0.22332 -0.03740 0.02488 0.00441 0.00701 -0.03767 0.00508 0.00607 0.02429 -0.03645 0.02503 0.00701 0.00445 0.00000 1.19594 0.22516 0.08733 -0.00064 0.35964 -0.00926 -0.01638 0.01079 0.39263 0.67145 0.62393 1.36061 0.00285 0.42940 -0.30750 0.14927 0.41251 -0.08682 -0.03505 -0.09517 -0.00285 0.10790 0.01977 0.01821 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0.8487 0.1636 0.6315 -0.49 0.6009 -0.0013 -0.0012 0.0025 -0.169 -0.164 0.333 -0.06 -0.059 0.119 -0.056 -0.055 0.111 4 C 13 -0.5336 -0.5753 0.6199 -0.0749 0.7623 0.6429 0.8424 -0.2967 0.4498 -0.0024 -0.0015 0.0038 -0.317 -0.196 0.513 -0.113 -0.07 0.183 -0.106 -0.065 0.171 5 C 13 -0.5704 0.5576 0.6031 0.7881 0.5785 0.2105 0.2315 -0.5953 0.7694 -0.0024 -0.0022 0.0046 -1.275 -1.172 2.446 -0.455 -0.418 0.873 -0.425 -0.391 0.816 6 H 1 -0.6205 0.6271 0.4709 0.7179 0.6959 0.0193 0.3156 -0.3501 0.882 -0.0011 -0.001 0.0021 -0.576 -0.552 1.128 -0.206 -0.197 0.403 -0.192 -0.184 0.376 7 H 1 -0.6832 0.028 0.7297 0.3008 0.9213 0.2463 0.6654 -0.3877 0.6379 -8.0E-4 -7.0E-4 0.0015 -0.401 -0.393 0.794 -0.143 -0.14 0.283 -0.134 -0.131 0.265 8 H 1 0.3386 0.88 -0.333 -0.188 0.4101 0.8925 0.922 -0.2395 0.3043 -0.0012 -0.0011 0.0023 -0.618 -0.593 1.211 -0.221 -0.212 0.432 -0.206 -0.198 0.404 9 H 1 -0.503 -0.4878 0.7135 -0.2851 0.873 0.3958 0.8159 0.0043 0.5782 -0.0074 -0.0069 0.0143 -0.287 -0.266 0.553 -0.102 -0.095 0.197 -0.096 -0.089 0.185 10 N 14 -0.1132 0.9687 -0.2208 0.9133 0.014 -0.407 0.3911 0.2477 0.8864 -0.0058 -0.0055 0.0113 -0.224 -0.212 0.436 -0.08 -0.076 0.155 -0.075 -0.071 0.145 11 N 14 0.7731 -0.0305 -0.6336 -0.2507 0.9028 -0.3494 0.5827 0.429 0.6903 -0.0111 -0.0107 0.0218 -0.429 -0.413 0.842 -0.153 -0.147 0.3 -0.143 -0.138 0.281 12 N 14 0.7346 0.132 -0.6656 0.3595 0.7562 0.5467 -0.5755 0.6408 -0.5081 -0.001 -9.0E-4 0.0019 -0.522 -0.501 1.023 -0.186 -0.179 0.365 -0.174 -0.167 0.341 13 H 1 0.523 0.6881 -0.503 0.1117 0.5298 0.8408 0.845 -0.4959 0.2002 -0.0026 -0.0021 0.0047 -1.409 -1.101 2.51 -0.503 -0.393 0.896 -0.47 -0.367 0.837 14 H 1 -0.2473 -0.3943 0.8851 0.9163 -0.392 0.0814 0.3149 0.8312 0.4583 -0.0027 -0.0022 0.0049 -0.361 -0.293 0.653 -0.129 -0.104 0.233 -0.12 -0.098 0.218 15 C 13 0.8989 -0.4156 -0.139 -0.0872 -0.4803 0.8728 0.4295 0.7724 0.468 -0.0015 -7.0E-4 0.0022 -0.202 -0.093 0.295 -0.072 -0.033 0.105 -0.067 -0.031 0.098 16 C 13 0.9641 0.1726 -0.2018 0.2653 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4850 31.8634 36.9348 42.8062 47.5676 56.4855 70.1010 92.9365 95.0264 99.2439 115.9492 140.6174 143.6337 147.4629 163.3905 223.9150 233.9164 261.9528 282.4317 289.8049 312.9297 320.4729 391.2459 397.5026 408.3069 428.8414 470.2188 529.9398 581.2872 606.2553 623.5340 631.4029 684.8894 709.9938 723.4127 730.3596 755.9118 783.5693 784.7103 801.9152 807.6915 870.7286 872.3492 910.6156 923.7213 926.9185 929.2127 947.2313 964.1339 965.7367 997.8040 1009.6206 1016.5787 1017.8749 1023.3441 1030.2888 1042.2424 1059.4879 1086.1584 1089.2424 1091.3655 1109.8848 1150.1212 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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) 0 2-A -1070.93004 0.754689 0. 0.750018 2.638E-9 1.602E-6 0.3508202 0.3725559 -1070.557484 -1070.5565399 -1070.634779 11.9831073,-6.7938353,-5.189272,-9.4593829,6.7880074,0.3600407 C01 [X(C15H22B1I1N3)] -0.2671404 2.5690032 -1.0313892 0.7216786 -0.0301728 -0.0147854 0.1248463 0.5188034 -0.1169094 -0.1098068 -0.3707035 0.1659487 0.2896202 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-0.000000663 0.000000967 -0.000001273 0.000001585 0.000001141 0.000000762 0.000002019 0.000000200 -0.000000816 0.000001060 0.000003240 -0.000002394 -0.000000871 -0.000000236 -0.000000131 0.000000696 -0.000006622 -0.000000316 0.000000358 0.000000994 -0.000000726 0.000001468 0.000000536 -0.000001795 0.000002899 -0.000000610 -0.000000460 0.000000507 -0.000000630 -0.000000139 -0.000000391 -0.000000223 -0.000000540 0.000000678 -0.000001387 -0.000001360 -0.000002727 359.89606999999995 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.3916,-.0105,-.0392;-.9058,1.4913,-1.5698;-2.0066,2.2449,-2.2363;-3.2428,1.3886,-1.8528;-2.857,.598,-.5787;-2.0609,3.262,-1.8164;-1.8607,2.3386,-3.3196;-3.4614,.6805,-2.665;-3.2075,-.4428,-.5808;-1.4065,.6295,-.6464;.387,1.4318,-1.6111;.6929,.4915,-.6669;-4.1412,1.9985,-1.6968;-3.193,1.0792,.3504;2.0629,.1562,-.4513;2.4334,-1.1655,-.2134;3.0149,1.1741,-.5103;3.7779,-1.4589,.0052;1.6836,-1.9579,-.2103;4.3549,.8649,-.3002;2.6954,2.1933,-.7276;4.7381,-.45,-.0333;4.0726,-2.4921,.1975;5.1038,1.6581,-.3431;5.7899,-.689,.1362;-.5772,-1.0582,1.1534;.4403,-1.26,1.7767;-1.5296,-.7027,1.825;.0124,2.9081,1.5105;.5173,4.0636,.7097;.5552,4.995,1.3131;1.5379,3.8891,.3363;-.1299,4.279,-.1568;-1.4473,2.8426,1.8215;-2.0652,3.1788,.971;-1.7544,1.822,2.1038;-1.7136,3.4996,2.6759;.9551,2.1563,2.3922;1.0904,2.6658,3.3692;.5849,1.1424,2.6141;1.9549,2.0624,1.9411;-1.1955,-3.0004,.0895; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H22BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.89606999999995 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.3916,-.0105,-.0392;-.9058,1.4913,-1.5698;-2.0066,2.2449,-2.2363;-3.2428,1.3886,-1.8528;-2.857,.598,-.5787;-2.0609,3.262,-1.8164;-1.8607,2.3386,-3.3196;-3.4614,.6805,-2.665;-3.2075,-.4428,-.5808;-1.4065,.6295,-.6464;.387,1.4318,-1.6111;.6929,.4915,-.6669;-4.1412,1.9985,-1.6968;-3.193,1.0792,.3504;2.0629,.1562,-.4513;2.4334,-1.1655,-.2134;3.0149,1.1741,-.5103;3.7779,-1.4589,.0052;1.6836,-1.9579,-.2103;4.3549,.8649,-.3002;2.6954,2.1933,-.7276;4.7381,-.45,-.0333;4.0726,-2.4921,.1975;5.1038,1.6581,-.3431;5.7899,-.689,.1362;-.5772,-1.0582,1.1534;.4403,-1.26,1.7767;-1.5296,-.7027,1.825;.0124,2.9081,1.5105;.5173,4.0636,.7097;.5552,4.995,1.3131;1.5379,3.8891,.3363;-.1299,4.279,-.1568;-1.4473,2.8426,1.8215;-2.0652,3.1788,.971;-1.7544,1.822,2.1038;-1.7136,3.4996,2.6759;.9551,2.1563,2.3922;1.0904,2.6658,3.3692;.5849,1.1424,2.6141;1.9549,2.0624,1.9411;-1.1955,-3.0004,.0895; chk=39_tBuI_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1073 A 947 A 947 1452 1073 82 81 1840.9643440003 42 42 42 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 -0.0427682468 0.000000 2.205058 0.000000 3.538662 1.491321 0.000000 3.657327 2.356340 1.551876 0.000000 2.596071 2.363761 2.486520 1.548270 0.000000 4.081024 2.128589 1.101754 2.215346 3.043493 0.000000 4.293834 2.165992 1.097073 2.228026 3.396227 1.775458 0.000000 4.098299 2.896219 2.178832 1.099491 2.173588 3.057046 2.395816 0.000000 2.899970 3.164929 3.377323 2.230095 1.098246 4.070310 4.129254 2.381179 0.000000 1.344675 1.358706 2.344691 2.324636 1.452449 2.954302 3.205206 2.881018 2.097125 0.000000 2.270995 1.294818 2.604115 3.638113 3.504959 3.063387 2.965308 4.060232 4.182889 2.188866 0.000000 1.349866 2.090614 3.581210 4.207298 3.552627 4.072009 4.119399 4.613777 4.011740 2.104033 1.367273 0.000000 4.565415 3.277381 2.215404 1.096958 2.204674 2.436853 2.819518 1.771006 2.842020 3.233619 4.564315 5.167248 0.000000 3.031043 3.014663 3.075224 2.225308 1.098957 3.277419 4.102368 3.053384 1.784336 2.094633 4.097373 4.059657 2.436166 0.000000 2.494423 3.441869 4.910179 5.624387 4.941346 5.340016 5.327694 5.974429 5.305970 3.506933 2.404377 1.426782 6.590595 5.396223 0.000000 3.056889 4.477461 5.952795 6.436595 5.588471 6.509304 6.353353 6.645774 5.698847 4.260679 3.589837 2.445435 7.445499 6.083780 1.393092 0.000000 3.637212 4.073694 5.416797 6.403706 5.900499 5.641801 5.746277 6.843200 6.429477 4.456871 2.860809 2.425282 7.300486 6.268018 1.394899 2.428934 0.000000 4.414118 5.755063 7.225155 7.800699 6.970912 7.726413 7.567587 8.007184 7.083238 5.627024 4.739912 3.711150 8.806933 7.426622 2.399620 1.393454 2.789308 0.000000 2.850920 4.522082 5.948524 6.177849 5.223476 6.621800 6.378739 6.281506 5.133752 4.053716 3.890142 2.681255 7.196519 5.772269 2.161358 1.090932 3.416364 2.163746 0.000000 4.833573 5.447823 6.791300 7.772375 7.222198 7.014852 7.065524 8.168289 7.679785 5.776544 4.217108 3.699153 8.684391 7.578925 2.403771 2.796795 1.391139 2.413699 3.887415 0.000000 3.854912 3.764404 4.938422 6.097212 5.778978 4.995044 5.243794 6.629382 6.466506 4.390640 2.586367 2.628666 6.907688 6.089081 2.150858 3.408026 1.090066 3.879110 4.303958 2.168270 0.000000 5.148516 6.163012 7.589925 8.389654 7.686463 7.948943 7.881598 8.685417 7.964518 6.268738 4.996276 4.201346 9.359710 8.086330 2.774700 2.420002 2.415452 1.393356 3.411108 1.395296 3.412003 0.000000 5.113085 6.616258 8.082047 8.531086 7.626988 8.647922 8.420757 8.661492 7.603045 6.362133 5.679074 4.590340 9.550937 8.097360 3.387260 2.148497 3.880769 1.091498 2.481824 3.405360 4.970493 2.160199 0.000000 5.751166 6.135783 7.381538 8.486338 8.034545 7.488469 7.604396 8.928059 8.576064 6.598015 4.889522 4.574012 9.349775 8.345864 3.393266 3.888505 2.150751 3.405086 4.979041 1.091737 2.496961 2.161802 4.310364 0.000000 6.221083 7.245402 8.661525 9.479574 8.771330 9.003271 8.924110 9.762645 9.029318 7.357876 6.061525 5.293149 10.450291 9.157789 3.866514 3.408175 3.404322 2.158238 4.311874 2.159662 4.316226 1.091823 2.490764 2.491791 0.000000 1.598248 3.744769 4.944028 4.704217 3.307694 5.448475 5.761305 5.091368 3.210154 2.602884 3.843480 2.707026 5.492635 3.472175 3.319593 3.307996 4.544629 4.521664 2.789256 5.489645 4.981997 5.480020 4.958875 6.472322 6.458359 0.000000 2.356052 4.536573 5.863095 5.809817 4.457870 6.294121 6.649546 6.222381 4.419584 3.584973 4.327397 3.017073 6.608566 4.550544 3.098791 2.818132 4.217054 3.783833 2.445633 4.914535 4.825214 4.733266 4.148002 5.895502 5.624543 1.210182 0.000000 2.291177 4.089887 5.040815 4.564519 3.038382 5.409421 5.985439 5.079871 2.944653 2.810242 4.476232 3.546148 5.149747 2.849001 4.338803 4.480415 5.443188 5.661523 4.005261 6.449885 5.723082 6.542299 6.102091 7.367230 7.511800 1.218406 2.047775 0.000000 3.329133 3.512627 4.307509 4.921030 4.234970 3.936034 5.211730 5.870597 5.096106 3.443462 3.473395 3.323275 5.325971 3.868520 3.952966 5.042525 4.013172 5.959505 5.425123 5.129420 3.566313 5.999404 6.882730 5.560678 6.943167 4.025759 4.198475 3.938906 0.000000 4.240887 3.719985 4.284538 5.278296 5.005662 3.697512 4.986582 6.218056 5.987305 4.163312 3.511374 3.832188 5.635389 4.775183 4.359347 5.645008 4.009429 6.451747 6.201966 5.096917 3.210563 6.224083 7.475240 5.284956 7.121490 5.256154 5.429979 5.305791 1.493723 0.000000 5.270715 4.766726 5.169552 6.119906 5.878433 4.431836 5.861274 7.111455 6.878598 5.171623 4.612591 4.921493 6.331988 5.505410 5.366568 6.618875 4.896395 7.331404 7.206733 5.839428 4.073631 6.996997 8.347106 5.879499 7.816363 6.160296 6.273241 6.088763 2.165363 1.110434 0.000000 4.367042 3.918489 4.678205 5.822337 5.566330 4.240183 5.226865 6.655528 6.490456 4.501152 3.340014 3.642028 6.321367 5.502485 3.851034 5.162665 3.204680 5.807634 5.874321 4.181748 2.312481 5.404263 6.867632 4.260902 6.251317 5.442154 5.458292 5.719341 2.160592 1.100620 1.772777 0.000000 4.299045 3.220239 3.461820 4.573911 4.600525 2.741831 4.094406 5.508082 5.652166 3.897210 3.238638 3.909248 4.864418 4.458523 4.678879 6.017906 4.433410 6.944053 6.495351 5.638255 3.557807 6.787900 7.977084 5.856242 7.733706 5.513777 5.894365 5.541108 2.163130 1.102783 1.772700 1.782287 0.000000 3.566104 3.690573 4.139551 4.340275 3.575837 3.713120 5.182242 5.372106 4.434345 3.315127 4.139864 4.037404 4.510828 2.884647 4.970306 5.938464 5.304057 7.007491 6.080743 6.486853 4.907350 7.248563 7.846441 7.000470 8.227406 4.052125 4.516242 3.546288 1.493947 2.566490 2.983570 3.494666 2.777138 0.000000 3.740729 3.263074 3.341030 3.544744 3.112768 2.788719 4.376862 4.627223 4.102350 3.090134 3.966463 4.184673 3.580503 2.462830 5.310347 6.364921 5.658660 7.522124 6.467912 6.941729 5.149722 7.775707 8.392261 7.445404 8.795388 4.494382 5.160371 4.010288 2.163454 2.742351 3.206553 3.726854 2.495519 1.103669 0.000000 3.131729 3.784788 4.367912 4.249403 3.147991 4.187595 5.448931 5.192093 3.801064 3.017697 4.305653 3.928898 4.491338 2.386596 4.886187 5.641949 5.477171 6.765686 5.609099 6.634667 5.287297 7.202922 7.496644 7.283495 8.191025 3.253395 3.797672 2.550007 2.157137 3.482650 4.003453 4.270379 3.712930 1.102532 1.794617 0.000000 4.630374 4.765695 5.078365 5.225249 4.507686 4.512017 6.108619 6.287021 5.327335 4.401068 5.202627 5.100432 5.221731 3.668096 5.934595 6.878111 6.157836 7.866131 7.046636 7.254392 5.721007 8.035193 8.690441 7.680065 8.960882 4.937906 5.301086 4.291556 2.164996 3.026743 3.039947 4.024648 3.337624 1.110188 1.770058 1.772933 0.000000 3.524278 4.427463 5.495685 6.019266 5.078103 5.294498 6.370716 6.874496 5.737784 4.140196 4.107844 3.492606 6.535804 4.747243 3.648665 4.473114 3.692128 5.170645 4.922448 4.524977 3.572542 5.194918 6.011953 4.994170 6.046528 3.770375 3.509292 3.830131 1.493762 2.580649 3.063108 2.751130 3.489966 2.562903 3.491030 2.745265 3.001181 0.000000 4.580016 5.455099 6.417988 6.904859 5.953521 6.097337 7.318187 7.814860 6.613542 5.148409 5.178969 4.601722 7.312938 5.475274 4.673321 5.414588 4.580344 5.962598 5.877398 5.231181 4.425303 5.881464 6.749665 5.559177 6.617603 4.643179 4.286114 4.538329 2.162344 3.058568 3.152678 3.300775 4.064947 2.977719 3.996515 3.225884 3.006405 1.110178 0.000000 3.053351 4.455214 5.608743 5.887707 4.726248 5.578827 6.528432 6.667453 5.206072 3.854794 4.239806 3.346696 6.453878 4.404682 3.543120 4.091227 3.958270 4.875296 4.335479 4.773201 4.089748 5.176313 5.586963 5.425115 6.048666 2.885607 2.548254 2.915191 2.159538 3.487764 4.066509 3.693397 4.245798 2.765661 3.724184 2.488888 3.292924 1.102009 1.773862 0.000000 3.704729 4.564695 5.760048 6.470255 5.625750 5.629000 6.504627 7.243124 6.267989 4.477451 3.933806 3.295789 7.099366 5.477104 3.060850 3.910291 2.814632 4.412565 4.567866 3.495386 2.772662 4.237564 5.316839 3.911109 5.053236 4.095160 3.655079 4.449900 2.161974 2.754544 3.309672 2.467019 3.696028 3.492631 4.283528 3.720672 4.007952 1.100851 1.775083 1.782249 0.000000 3.098758 4.797082 5.794811 5.218002 4.019389 6.603002 6.369339 5.125500 3.322485 3.709694 5.004076 4.041220 6.070983 4.549872 4.568796 4.077639 5.959297 5.207491 3.076611 6.774858 6.540763 6.459693 5.293688 7.846622 7.358009 2.299221 2.924334 2.898767 6.195875 7.295076 8.275808 7.416059 7.361061 6.099503 6.302055 5.255974 7.014830 6.043143 6.934575 5.167825 6.243883 0.000000 C15H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.89606999999995 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,42,11,10,12;30,34,38,29/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,14.2;4.3/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHC3CHHHCHHHCHHHI/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s30;s30;s30;s29;s34;s34;s34;s29;s38;s38;s38;s26;/rC:-.1512,.3502,.052;.7677,1.7034,-1.4268;.7959,3.0879,-1.9803;-.554,3.6538,-1.4645;-.9496,2.804,-.2323;1.6591,3.6315,-1.5639;.8865,3.1055,-3.0734;-1.3197,3.5369,-2.2448;-2.0186,2.5556,-.1909;-.1714,1.5973,-.4506;1.3879,.5804,-1.602;.8034,-.2521,-.6884;-.4931,4.7215,-1.22;-.6589,3.262,.7235;1.2444,-1.607,-.6141;.3262,-2.634,-.4073;2.6034,-1.875,-.7787;.7898,-3.9457,-.3277;-.7389,-2.4144,-.3209;3.0506,-3.1904,-.707;3.2918,-1.0515,-.9684;2.1467,-4.2271,-.4727;.0751,-4.7535,-.1602;4.1136,-3.4054,-.8329;2.5012,-5.258,-.4118;-1.0682,-.1433,1.2645;-.6725,-1.1642,1.78;-1.2211,.793,2.0291;2.6378,1.4062,1.5317;3.8365,1.6522,.6751;4.6857,2.0572,1.2649;4.197,.7279,.1987;3.6307,2.3873,-.1209;1.8405,2.5822,1.9933;1.7538,3.3543,1.2094;.8285,2.2833,2.3128;2.3127,3.0796,2.8663;2.5418,.1383,2.3156;3.1049,.2077,3.2698;1.4989,-.0984,2.5816;2.9554,-.7197,1.7637;-3.1081,-.5471,.2837; 0.2678124 0.2044470 0.1424205 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= 1060 1059 1059 1060 1060 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1071.36666617197 -1071.56124001320 -0.194573841229 -1071.76264850371 -0.201408490516 -1071.76297783925 -0.000329335534 -1071.76304053303 -0.000062693785 -1071.76305503488 -0.000014501852 -1071.76305567075 -0.000000635863 -1071.76305581184 -0.000000141090 -1071.76305582929 -0.000000017450 -1071.76305583238 -0.000000003091 -1071.76305583294 -0.000000000558 -1071.76305583300 -0.000000000062 -1071.76305583 12 0.7549 8.830606751058e+02 -6.107536845267e+03 2.311791538575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570538290 LenY= 1569385888 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. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00091 0.00013 0.00003 -0.00000 0.00026 -0.00001 -0.00001 0.00000 0.00009 0.00131 0.00137 0.00262 -0.00000 0.00008 -0.00018 0.00006 0.00021 -0.00004 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00016 0.00003 0.00003 0.10028 -0.02610 0.02679 0.00464 0.00746 -0.02621 0.00537 0.00643 0.02617 -0.02510 0.02704 0.00749 0.00474 0.00000 1.02715 0.14658 0.03426 -0.00352 0.29296 -0.05072 -0.03371 0.00311 0.40893 0.42453 0.44152 0.84696 -0.00435 0.37767 -0.20573 0.06579 0.23760 -0.04011 -0.03566 -0.05638 -0.04513 0.04184 0.02033 0.01941 -0.03089 0.22645 0.15063 0.14297 112.73019 -29.33926 119.73094 20.74260 33.33901 -29.46440 24.00376 28.75349 116.97821 -28.22075 120.87376 33.46498 21.20702 0.00040 0.36651 0.05230 0.01223 -0.00125 0.10453 -0.01810 -0.01203 0.00111 0.14592 0.15148 0.15754 0.30222 -0.00155 0.13476 -0.07341 0.02348 0.08478 -0.01431 -0.01273 -0.02012 -0.01610 0.01493 0.00725 0.00693 -0.01102 0.08080 0.05375 0.05101 40.22494 -10.46898 42.72298 7.40148 11.89619 -10.51363 8.56514 10.25996 41.74074 -10.06986 43.13076 11.94114 7.56719 0.00014 0.34262 0.04889 0.01143 -0.00117 0.09772 -0.01692 -0.01124 0.00104 0.13640 0.14161 0.14727 0.28252 -0.00145 0.12598 -0.06862 0.02195 0.07926 -0.01338 -0.01190 -0.01881 -0.01505 0.01395 0.00678 0.00647 -0.01031 0.07554 0.05025 0.04769 37.60275 -9.78652 39.93794 6.91899 11.12070 -9.82826 8.00679 9.59113 39.01973 -9.41343 40.31915 11.16272 7.07390 0.00013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.005358 -0.000935 -0.000898 0.000236 0.002032 -0.001889 -0.000735 0.000239 0.001754 0.007138 -0.002746 -0.000075 -0.000017 0.002625 -0.001495 -0.000828 -0.002589 -0.000359 0.000146 -0.000892 -0.002392 -0.000920 -0.000275 -0.000627 -0.000462 0.003331 0.001652 0.004125 0.075686 0.015113 0.011439 0.007293 -0.001910 -0.005545 -0.004155 0.007321 -0.005671 -0.008597 -0.007091 -0.003714 -0.006871 0.000979 -0.002866 -0.003324 -0.000752 -0.000331 -0.001313 0.000157 -0.000663 -0.000400 -0.000949 -0.007044 -0.004698 -0.004821 0.000233 -0.000695 0.002593 0.000880 0.002055 0.001195 0.000510 0.001645 0.001416 0.000878 0.000654 0.001026 0.000791 -0.001385 0.000209 -0.002046 -0.428403 -0.010070 -0.006389 -0.007790 -0.002829 0.010142 0.013433 -0.004098 0.005665 0.004548 0.001108 0.003892 0.015264 -0.000440 -0.002492 0.004259 0.001651 0.000095 -0.000718 0.001731 0.001398 0.000161 -0.000805 -0.000094 0.007444 0.004896 -0.000216 -0.001929 -0.001098 -0.000051 0.000534 -0.000835 -0.000656 -0.000753 0.000976 0.000042 -0.000379 -0.000399 -0.000328 -0.001946 -0.001861 -0.002079 0.352716 -0.005043 -0.005051 0.000497 0.004739 -0.004596 -0.009278 -0.003224 0.000006 0.004049 0.005983 -0.000178 -0.008394 -0.000540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.003246 -0.000927 -0.000748 -0.001141 -0.001582 -0.000870 -0.000332 -0.000574 -0.000766 -0.000115 0.001652 0.008118 -0.001055 -0.003036 0.001775 0.001259 -0.000156 0.000534 0.001262 -0.000308 -0.001470 0.000125 0.000423 -0.000596 -0.000012 0.002386 0.002746 0.001030 0.279931 0.006355 0.006137 -0.005756 0.007083 -0.008817 -0.008610 -0.009927 -0.004225 -0.000995 -0.001514 0.008753 -0.004329 0.000525 0.003855 0.004599 0.001907 0.001418 0.002327 0.001257 0.000888 0.000949 0.000949 0.010213 0.005764 0.013427 0.000853 0.001327 0.001097 0.000688 0.000046 0.000127 0.000541 -0.000174 -0.001476 0.000161 0.000121 -0.000279 0.000014 -0.000045 -0.000349 -0.001110 0.755261 -0.009405 -0.003753 -0.010725 -0.009942 -0.004084 0.001370 -0.008139 -0.001652 0.004721 0.003915 -0.006988 0.001624 0.000316 0.001374 -0.001465 -0.001825 -0.001095 -0.000365 -0.003161 -0.000985 -0.000549 -0.000238 0.000212 0.003682 0.009704 -0.000926 -0.000460 0.002833 0.000998 0.003289 0.000516 0.000631 0.001158 0.004316 0.000700 0.000284 0.000872 0.000339 -0.000026 -0.000367 -0.000092 0.336576 -0.002397 -0.000394 0.003888 -0.007958 0.011566 -0.001217 0.004856 0.009882 -0.013385 -0.009503 -0.009390 -0.004534 0.000102 -0.2188 -0.4131 0.884 -0.4204 0.8574 0.2967 0.8806 0.3068 0.3613 -0.0041 -0.004 0.0081 -0.549 -0.534 1.083 -0.196 -0.191 0.386 -0.183 -0.178 0.361 1 C 13 0.6922 0.6659 -0.2783 -0.5221 0.7283 0.4439 0.4982 -0.162 0.8518 -0.0037 -0.0036 0.0072 -0.493 -0.477 0.97 -0.176 -0.17 0.346 -0.165 -0.159 0.324 2 C 13 0.707 -0.4129 -0.5741 0.5723 0.811 0.1215 0.4155 -0.4144 0.8097 -0.002 -0.0016 0.0036 -0.27 -0.208 0.478 -0.096 -0.074 0.171 -0.09 -0.07 0.16 3 C 13 -0.6115 0.1629 0.7743 0.478 0.8559 0.1974 0.6306 -0.4908 0.6012 -0.0013 -0.0012 0.0025 -0.168 -0.164 0.332 -0.06 -0.058 0.119 -0.056 -0.055 0.111 4 C 13 -0.533 -0.5774 0.6185 -0.0821 0.7628 0.6414 0.8421 -0.2911 0.4539 -0.0024 -0.0015 0.0038 -0.32 -0.195 0.514 -0.114 -0.069 0.184 -0.107 -0.065 0.172 5 C 13 -0.558 0.566 0.6068 0.7972 0.5686 0.2028 0.2302 -0.5969 0.7686 -0.0024 -0.0022 0.0046 -1.266 -1.168 2.434 -0.452 -0.417 0.869 -0.422 -0.39 0.812 6 H 1 -0.6124 0.6341 0.4722 0.7247 0.6889 0.0147 0.316 -0.3512 0.8814 -0.0011 -0.001 0.0021 -0.574 -0.551 1.125 -0.205 -0.197 0.401 -0.192 -0.184 0.375 7 H 1 0.7089 0.0593 -0.7028 0.2351 0.9196 0.3147 0.665 -0.3883 0.638 -8.0E-4 -7.0E-4 0.0015 -0.4 -0.392 0.792 -0.143 -0.14 0.283 -0.134 -0.131 0.264 8 H 1 0.3282 0.9031 -0.277 -0.2071 0.3549 0.9117 0.9216 -0.2419 0.3035 -0.0012 -0.0011 0.0023 -0.616 -0.594 1.21 -0.22 -0.212 0.432 -0.205 -0.198 0.404 9 H 1 -0.4974 -0.5058 0.7049 -0.2929 0.8627 0.4123 0.8166 0.0013 0.5772 -0.0075 -0.0069 0.0144 -0.287 -0.266 0.554 -0.103 -0.095 0.198 -0.096 -0.089 0.185 10 N 14 -0.0856 0.9686 -0.2332 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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)|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) GINC-NODO01 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1071.7630558 S2=0.754911 S2-1=0. S2A=0.750019 RMSD=8.242e-09 Dipole=-0.2759014,2.5665394,-0.9881606 Quadrupole=12.1141458,-7.0065968,-5.107549,-9.6784375,6.8713971,-0.0292953 PG=C01 [X(C15H22B1I1N3)] 0 -0.3915835838 -0.0105019969 -0.039211708 0 -0.905777497 1.4912526526 -1.5697733738 0 -2.0066379341 2.244854475 -2.2362775069 0 -3.2428121743 1.3886415547 -1.852752818 0 -2.8569964052 0.5979771474 -0.5787296532 0 -2.0609308084 3.2620336318 -1.8164425333 0 -1.8606932362 2.3385563649 -3.3195544917 0 -3.461439251 0.6805338676 -2.6649510112 0 -3.2075366773 -0.4428209362 -0.5808157509 0 -1.4064639741 0.6294555142 -0.6463550756 0 0.3870130228 1.431797003 -1.6111471823 0 0.6929406561 0.491486552 -0.6668693825 0 -4.1411753258 1.9985010484 -1.6967649324 0 -3.1930126869 1.0791950487 0.350371829 0 2.0629146171 0.1562417307 -0.45125769 0 2.4333552948 -1.1654661775 -0.2134215412 0 3.0149138498 1.1740626085 -0.5102656833 0 3.7779103937 -1.458876012 0.0052048523 0 1.6835519103 -1.9578786666 -0.2103291734 0 4.3548933885 0.864858901 -0.3002275801 0 2.6954120926 2.1933398318 -0.7276076107 0 4.7381400941 -0.4499587537 -0.033345018 0 4.0726450268 -2.4920899863 0.1974750596 0 5.1038222255 1.6580537358 -0.3431005586 0 5.789901903 -0.6889882772 0.136179658 0 -0.5771511987 -1.0581931846 1.1533917608 0 0.4403226251 -1.2599911801 1.7767423485 0 -1.5295843776 -0.7027474866 1.8249883093 0 0.0123896579 2.9081228572 1.5104856421 0 0.5173442162 4.0635660511 0.7097483145 0 0.5551784807 4.9950359731 1.3130699178 0 1.5378826215 3.889137257 0.336330631 0 -0.1298856714 4.2789602818 -0.1567559723 0 -1.4473485597 2.8425847946 1.8215289292 0 -2.0651718464 3.1787875646 0.9710305916 0 -1.7543945269 1.8219832414 2.1037929734 0 -1.7136379601 3.4995734415 2.6759136107 0 0.955128517 2.1563421756 2.3921845398 0 1.0904103619 2.6658425605 3.3692221868 0 0.5848945282 1.1423964107 2.6141391438 0 1.954934973 2.0624363663 1.9411401247 0 -1.1954747617 -3.0004019856 0.0894758244