Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 74 75 348 (5D, 7F) def2SVP 93 93 C1[X(C14H14BIN3)] C1[X(C14H14BIN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 347.8853699999999 0 2 AuxInfo=1/0/N:16,3,15,17,2,4,25,14,12,23,1,5,24,13,29,11,30,6,31/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHB4N2NHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6s11;s23s29;s11s24s29;s25;s1;/rC:-.1254,2.2257,-1.1023;1.0194,2.868,-1.5224;2.1482,2.8733,-.6937;2.0744,2.2481,.5472;.8985,1.6191,.9197;-.1751,1.5995,.0986;3.0676,3.3663,-1.0141;1.0287,3.3572,-2.4965;2.924,2.227,1.2294;.7625,1.1135,1.8743;-1.163,-1.3257,-.845;1.3698,-1.493,1.3307;1.1217,-1.2464,-.0122;2.1451,-.9902,-.9129;3.4624,-.9473,-.4462;3.7336,-1.1775,.9037;2.6904,-1.4567,1.7892;.5409,-1.6621,2.0244;1.9286,-.8087,-1.9703;4.2801,-.7339,-1.1401;4.7639,-1.148,1.2661;2.9049,-1.6413,2.8454;-2.5389,-.6004,2.028;-3.545,-.0604,-.1015;-3.6035,-.7082,1.1324;-2.585,-1.1114,3.0007;-4.3838,-.1451,-.8076;-3.7473,-1.7501,.936;-1.3581,.8032,.4553;-1.4168,.1556,1.6896;-2.4221,.6951,-.4403;-4.4776,-.3513,1.6358;-.9887,2.2214,-1.7345; /usr/local/CompChem/Gaussian/g16/g16 Output=30_PhI_TS.log chk=30_PhI_TS.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 1 1 11 14 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3 2 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 29 2 6 33 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 25 26 30 25 27 31 28 32 30 31 1.3782 1.3553 1.07 1.4004 1.0902 1.3915 1.0913 1.3846 1.0897 1.3518 1.0888 1.47 2.433 2.5022 1.3878 1.3983 1.094 1.3872 1.3982 1.0945 1.396 1.0935 1.3966 1.0926 1.0934 1.3954 1.0997 1.3947 1.3948 1.0998 1.3951 1.07 1.07 1.3952 1.3948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 30 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 30 31 6 33 33 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 26 30 30 27 31 31 24 28 32 28 32 32 11 30 31 30 31 31 29 29 121.0549 119.4725 119.4725 119.405 119.2449 121.3493 118.9004 120.4651 120.633 119.2783 121.7082 119.0068 121.18 123.5666 115.2533 120.1575 119.6587 119.9782 82.3924 118.7868 120.3674 120.7739 119.5605 118.4612 121.9532 118.9476 120.7968 120.2489 120.0514 119.916 120.0326 120.0634 119.9682 119.9661 120.1796 119.8444 119.9748 119.993 119.9942 120.0128 120.0113 120.0047 119.984 119.994 107.1891 107.1891 107.1891 107.1891 107.5441 105.7859 119.9972 120.0043 93.9075 70.1167 119.9985 120.0086 120.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 33 33 2 2 33 33 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 26 26 26 30 30 30 25 26 27 27 27 31 31 31 25 27 6 11 31 6 11 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 25 25 25 25 25 25 30 30 25 25 25 25 25 25 31 31 30 30 30 31 31 31 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 30 31 11 30 31 12 14 6 30 31 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 24 28 32 24 28 32 29 29 23 28 32 23 28 32 29 29 23 23 23 24 24 24 -0.0263 179.6392 179.9737 -0.3608 1.3195 -173.4697 -178.6805 6.5303 -1.1792 179.2622 179.1626 -0.3961 1.1124 -179.8355 -179.3297 -0.2776 0.1601 -179.6956 -178.9178 1.2265 -1.3893 173.3831 178.4777 -6.7499 75.8199 180.0 -0.0053 -98.9787 5.2014 -174.8039 71.5821 -110.2041 46.6859 -76.0027 163.4528 179.3508 1.2016 -3.7096 178.1412 -0.0469 179.557 -176.9736 2.6303 -179.7629 1.1714 -1.5941 179.3402 0.8308 -179.2123 179.9018 -0.1413 0.2807 179.725 -179.6762 -0.2319 -0.6776 179.719 179.8781 0.2747 -179.9846 -57.5909 57.6217 0.0341 122.4278 -122.3596 -0.0568 179.9619 -179.9995 57.6068 -57.6058 0.0131 -122.3806 122.4068 -0.0376 179.975 -179.9729 -69.2235 0.0323 -179.9798 82.8272 0.0149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 368 A 348 A 615 368 1664.1900447233 33 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. saddle point Step number 37 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.32300 0.00258 0.00487 0.00891 0.01028 0.01330 0.01591 0.01619 0.01712 0.01813 0.01854 0.01954 0.02044 0.02194 0.02325 0.02374 0.02434 0.02501 0.02550 0.02675 0.02710 0.02807 0.02878 0.02993 0.03051 0.03077 0.04022 0.04276 0.04740 0.04814 0.07723 0.09217 0.10722 0.10798 0.10900 0.10931 0.11211 0.11248 0.11678 0.11869 0.12139 0.12171 0.12252 0.12332 0.12620 0.12702 0.13483 0.15474 0.15708 0.16943 0.18168 0.18774 0.18944 0.19508 0.20349 0.20987 0.22990 0.24712 0.27182 0.28605 0.30624 0.31940 0.34687 0.34961 0.35890 0.36085 0.36155 0.36240 0.36440 0.36655 0.37008 0.37135 0.37488 0.37952 0.39491 0.39709 0.41398 0.42038 0.42645 0.42817 0.44160 0.44955 0.48389 0.48398 0.49053 0.49204 0.49669 0.50864 0.52596 0.54901 0.64108 0.71575 0.83926 2.833754842e-09 -2.50011343e-08 Linear search 1 2 0.00027894 0.00000007 0.00000005 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 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 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 2.60170 2.56718 2.06049 2.64873 2.06031 2.62986 2.06203 2.61492 2.05936 2.56008 2.05726 2.88225 4.62895 5.04343 2.62326 2.64245 2.06747 2.62173 2.64153 2.06807 2.63823 2.06681 2.63863 2.06474 2.06654 2.84953 2.08677 2.40091 2.85247 2.08733 2.39896 2.09433 2.08315 2.77834 2.77871 2.11556 2.16360 2.00402 2.08689 2.07929 2.11700 2.07126 2.10480 2.10712 2.08422 2.12309 2.07559 2.11828 2.15914 2.00573 2.08988 2.09252 2.09682 1.48282 2.07716 2.10253 2.10273 2.09166 2.06701 2.12345 2.07839 2.10653 2.09815 2.09621 2.09254 2.09443 2.09417 2.09461 2.09436 2.09666 2.09256 2.09394 2.03051 2.16273 2.08990 2.02816 2.16529 2.08974 1.95621 1.88666 1.94474 1.88767 1.94342 1.83953 1.73438 1.99482 1.99176 1.80144 1.72122 2.12795 2.02249 2.02020 -0.00394 3.13381 -3.14064 -0.00289 0.01771 -3.02850 -3.12836 0.10862 -0.01616 3.12999 3.12936 -0.00767 0.02251 3.13846 -3.12365 -0.00769 -0.00922 -3.14078 -3.12587 0.02575 -0.01107 3.03489 3.12132 -0.11589 1.35042 -3.02702 -0.46307 -1.69540 0.21035 2.77430 1.24670 -1.94363 0.74745 -1.30936 2.77821 3.11426 0.02303 -0.06922 3.12273 -0.00325 3.13141 -3.10295 0.03171 -3.11923 0.03848 -0.02732 3.13039 0.01182 -3.12937 3.13738 -0.00382 0.00731 3.13852 -3.13469 -0.00347 -0.01163 3.13690 3.14033 0.00568 2.80586 -1.39861 0.61480 -0.34552 1.73319 -2.53659 0.02309 -3.12861 -2.80932 1.39575 -0.61753 0.33206 -1.74606 2.52384 0.00118 -3.14063 2.87653 -1.54211 0.36250 -2.88964 1.57179 -0.37462 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.05936 2.56006 2.05726 2.88229 4.62886 5.04340 2.62326 2.64245 2.06747 2.62173 2.64153 2.06808 2.63823 2.06681 2.63863 2.06474 2.06654 2.84953 2.08677 2.40095 2.85247 2.08734 2.39898 2.09432 2.08317 2.77833 2.77869 2.11557 2.16361 2.00400 2.08688 2.07929 2.11700 2.07126 2.10480 2.10712 2.08422 2.12309 2.07560 2.11827 2.15915 2.00573 2.08989 2.09250 2.09682 1.48272 2.07717 2.10252 2.10272 2.09168 2.06701 2.12344 2.07840 2.10652 2.09815 2.09622 2.09254 2.09443 2.09416 2.09461 2.09437 2.09666 2.09256 2.09394 2.03049 2.16278 2.08987 2.02812 2.16533 2.08974 1.95624 1.88672 1.94469 1.88771 1.94336 1.83950 1.73446 1.99480 1.99175 1.80142 1.72115 2.12799 2.02251 2.02023 -0.00390 3.13383 -3.14067 -0.00294 0.01750 -3.02857 -3.12849 0.10862 -0.01606 3.13006 3.12948 -0.00758 0.02243 3.13842 -3.12370 -0.00771 -0.00929 -3.14084 -3.12599 0.02565 -0.01085 3.03498 3.12153 -0.11582 1.35020 -3.02722 -0.46325 -1.69549 0.21027 2.77425 1.24670 -1.94349 0.74750 -1.30931 2.77825 3.11429 0.02290 -0.06916 3.12264 -0.00321 3.13144 -3.10295 0.03171 -3.11927 0.03841 -0.02720 3.13049 0.01180 -3.12942 3.13738 -0.00384 0.00724 3.13850 -3.13473 -0.00347 -0.01157 3.13696 3.14035 0.00570 2.80631 -1.39805 0.61534 -0.34504 1.73378 -2.53602 0.02289 -3.12878 -2.80967 1.39528 -0.61797 0.33168 -1.74656 2.52338 0.00120 -3.14064 2.87632 -1.54224 0.36229 -2.88934 1.57204 -0.37432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001583 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.108365e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 29 2 6 33 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 25 26 30 25 27 31 28 32 30 31 1.3768 1.3585 1.0904 1.4016 1.0903 1.3917 1.0912 1.3838 1.0898 1.3547 1.0887 1.5252 2.4495 2.6689 1.3882 1.3983 1.0941 1.3874 1.3978 1.0944 1.3961 1.0937 1.3963 1.0926 1.0936 1.5079 1.1043 1.2705 1.5095 1.1046 1.2695 1.1083 1.1024 1.4702 1.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 30 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 30 31 6 33 33 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 26 30 30 27 31 31 24 28 32 28 32 32 11 30 31 30 31 31 29 29 121.2129 123.9649 114.8217 119.5701 119.1346 121.2949 118.6742 120.5961 120.7292 119.4169 121.6443 118.9228 121.3683 123.7097 114.9197 119.7413 119.8927 120.139 84.9591 119.0126 120.4659 120.4775 119.8432 118.431 121.6648 119.0831 120.695 120.2154 120.1043 119.8938 120.0019 119.9871 120.0121 119.9982 120.1297 119.895 119.9741 116.3397 123.9153 119.7427 116.2048 124.0619 119.7334 112.0829 108.0976 111.4255 108.1556 111.3497 105.3972 99.3727 114.295 114.1193 103.2151 98.6186 121.9225 115.88 115.7488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 33 33 2 2 33 33 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 26 26 26 30 30 30 25 26 27 27 27 31 31 31 25 27 6 11 31 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 25 25 25 25 25 25 30 30 25 25 25 25 25 25 31 31 30 30 30 31 31 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 30 31 11 30 31 12 14 6 30 31 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 24 28 32 24 28 32 29 29 23 28 32 23 28 32 29 29 23 23 23 24 24 -0.2258 179.5541 -179.9452 -0.1653 1.0145 -173.5202 -179.2419 6.2234 -0.9259 179.3354 179.2991 -0.4396 1.2898 179.8207 -178.9718 -0.4409 -0.5281 -179.9537 -179.0993 1.4752 -0.6344 173.8866 178.8387 -6.6403 77.3733 -173.4354 -26.5317 -97.1394 12.0519 158.9556 71.4309 -111.362 42.8259 -75.0207 159.1798 178.4339 1.3196 -3.9662 178.9195 -0.1861 179.4166 -177.7857 1.817 -178.7188 2.2046 -1.5651 179.3583 0.6772 -179.3 179.7584 -0.2189 0.4186 179.8242 -179.6043 -0.1986 -0.6664 179.7312 179.9279 0.3255 160.764 -80.1347 35.2254 -19.7971 99.3042 -145.3357 1.3229 -179.2563 -160.9622 79.9705 -35.3821 19.0255 -100.0417 144.6056 0.0678 -179.9449 164.8128 -88.3566 20.7698 -165.5642 90.0569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0294173459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.8853699999999 AuxInfo=1/0/N:16,3,15,17,2,4,25,14,12,23,1,5,24,13,29,11,30,6,31/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHB4N2NHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6s11;s23s29;s11s24s29;s25;s1;/rC:-.1254,2.2257,-1.1023;1.0194,2.868,-1.5224;2.1482,2.8733,-.6937;2.0744,2.2481,.5472;.8985,1.6191,.9197;-.1751,1.5995,.0986;3.0676,3.3663,-1.0141;1.0287,3.3572,-2.4965;2.9239,2.227,1.2294;.7625,1.1135,1.8743;-1.163,-1.3257,-.845;1.3698,-1.493,1.3307;1.1217,-1.2463,-.0122;2.1451,-.9902,-.9129;3.4624,-.9473,-.4462;3.7336,-1.1775,.9037;2.6903,-1.4567,1.7892;.5409,-1.6621,2.0244;1.9286,-.8087,-1.9703;4.2801,-.7339,-1.1401;4.7639,-1.148,1.2661;2.9049,-1.6413,2.8454;-2.5389,-.6004,2.0281;-3.545,-.0604,-.1015;-3.6035,-.7082,1.1324;-2.585,-1.1114,3.0007;-4.3838,-.1451,-.8076;-3.7472,-1.7501,.936;-1.3581,.8032,.4553;-1.4168,.1556,1.6896;-2.4221,.6951,-.4403;-4.4776,-.3513,1.6358;-.9886,2.2214,-1.7345; 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5.251708 2.600716 4.037159 2.394630 5.672990 0.000000 C14H14BIN3(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 0 347.8853699999999 AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:.1129,2.2444,-1.1052;1.3196,2.8083,-1.4539;2.3871,2.7737,-.5463;2.1872,2.1826,.6977;.9566,1.6239,.9947;-.0631,1.6493,.1032;3.354,3.2059,-.8093;1.4255,3.2707,-2.4355;2.9842,2.1267,1.4388;.7238,1.1452,1.9444;-.8952,-1.3444,-.9555;1.5534,-1.4476,1.3478;1.357,-1.1977,-.0035;2.4171,-.921,-.8545;3.7115,-.861,-.3303;3.9277,-1.0916,1.0296;2.8508,-1.3914,1.8664;.7014,-1.6463,2.0048;2.2452,-.7367,-1.9195;4.5557,-.6325,-.9871;4.9404,-1.0471,1.4373;3.0209,-1.5763,2.9307;-2.65,.0908,2.1575;-3.6552,1.0017,.0542;-3.8559,.1056,1.2522;-2.8181,-.2575,3.1918;-4.571,1.3248,-.4721;-4.0246,-.927,.8866;-1.3606,.9056,.4024;-1.4846,.4402,1.7916;-2.5201,1.3885,-.3622;-4.7712,.3735,1.805;-.7629,2.23,-1.7545; 0.4121490 0.2562419 0.2159690 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= 367 367 367 367 367 MxSgAt= 33 MxSgA2= 33. 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= 367 367 367 367 367 MxSgAt= 33 MxSgA2= 33. 1 0.8010 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. 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. 9912 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 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. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.80D-01 1.42D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.06D-02 5.38D-02. 96 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 1.33D-03 5.25D-03. 96 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.76D-05 8.54D-04. 96 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 2.82D-07 6.56D-05. 96 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 3.36D-09 7.37D-06. 96 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 3.65D-11 6.64D-07. 84 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.40D-13 5.17D-08. 38 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 3.22D-15 5.22D-09. 2 vectors produced by pass 9 Test12= 4.08D-14 1.00D-09 XBig12= 5.01D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.56D-16 Solved reduced A of dimension 796 with 102 vectors. 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0.000000000003 -1028.00756174 18 0.7735 8.358495850594e+02 -5.558562542855e+03 2.077411217826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145446600 LenY= 3145310735 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. 0.7735 (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 C C C C C N H H H H I C C C C C C H H H H H C C C H H H B N N H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 1 1 11 14 14 1 1 0.01648 -0.01395 0.02383 -0.01590 0.01884 -0.01336 -0.00198 0.00056 0.00073 -0.00162 0.00008 -0.00355 0.42343 -0.00955 0.02522 -0.00411 0.02321 0.00423 0.00378 0.00079 0.00028 0.00103 0.01187 0.00336 -0.00254 -0.00098 -0.00029 0.00377 0.03638 -0.01234 -0.00647 0.00164 -0.00143 18.52564 -15.68044 26.78821 -17.87659 21.17813 -4.31564 -8.84791 2.51108 3.24257 -7.22291 0.07218 -3.98645 476.01817 -10.73493 28.35181 -4.61928 26.09801 18.89618 16.89098 3.53518 1.24874 4.61204 13.34600 3.78054 -2.85491 -4.39193 -1.27976 16.84059 52.18474 -3.98574 -2.09147 7.34962 -6.38246 6.61041 -5.59517 9.55870 -6.37881 7.55688 -1.53993 -3.15716 0.89602 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0.9814 -0.0081 0.0014 0.0066 -4.3 0.761 3.539 -1.534 0.272 1.263 -1.434 0.254 1.18 10 H 1 0.2737 0.7368 0.6182 -0.32 -0.5364 0.781 0.907 -0.4116 0.089 -0.0617 -0.0378 0.0995 -6.629 -4.067 10.696 -2.365 -1.451 3.817 -2.211 -1.357 3.568 11 I 127 -0.0111 0.9321 0.362 0.9799 0.0822 -0.1817 0.1991 -0.3527 0.9143 -0.0487 -0.0058 0.0545 -6.534 -0.784 7.318 -2.331 -0.28 2.611 -2.179 -0.262 2.441 12 C 13 -0.3616 -0.2091 0.9086 -0.1135 0.9772 0.1797 0.9254 0.0381 0.3771 -0.2747 -0.1919 0.4666 -36.865 -25.749 62.614 -13.154 -9.188 22.342 -12.297 -8.589 20.886 13 C 13 -0.0051 0.9914 0.131 0.6141 -0.1003 0.7828 0.7892 0.0844 -0.6083 -0.05 -0.004 0.054 -6.704 -0.538 7.242 -2.392 -0.192 2.584 -2.236 -0.179 2.416 14 C 13 -0.3111 -0.2348 0.9209 -0.3239 0.9372 0.1295 0.8935 0.258 0.3676 -0.0161 0.0037 0.0124 -2.155 0.491 1.663 -0.769 0.175 0.594 -0.719 0.164 0.555 15 C 13 -0.1087 0.9735 0.201 -0.3545 -0.2269 0.9071 0.9287 0.0273 0.3697 -0.0261 0.009 0.0171 -3.501 1.204 2.297 -1.249 0.43 0.819 -1.168 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-0.0361 -0.032 0.068 -4.838 -4.291 9.13 -1.726 -1.531 3.258 -1.614 -1.431 3.045 23 C 13 -0.3854 -0.4739 0.7917 0.9127 -0.0697 0.4026 -0.1356 0.8778 0.4594 -0.0103 -0.007 0.0174 -1.388 -0.944 2.332 -0.495 -0.337 0.832 -0.463 -0.315 0.778 24 C 13 0.3038 -0.5229 0.7964 0.9237 0.3663 -0.1119 -0.2333 0.7696 0.5943 -0.0034 -0.0011 0.0045 -0.458 -0.145 0.603 -0.163 -0.052 0.215 -0.153 -0.048 0.201 25 C 13 0.957 0.1328 0.2581 -0.1823 0.9669 0.1785 -0.2259 -0.2178 0.9495 -0.0048 -7.0E-4 0.0055 -2.543 -0.395 2.938 -0.907 -0.141 1.048 -0.848 -0.132 0.98 26 H 1 -0.4552 -0.582 0.6738 0.1712 0.6854 0.7077 0.8738 -0.4375 0.2123 -0.0021 -7.0E-4 0.0028 -1.142 -0.348 1.49 -0.408 -0.124 0.532 -0.381 -0.116 0.497 27 H 1 0.3982 -0.5253 0.752 0.1925 0.8494 0.4914 0.8969 0.0508 -0.4393 -0.0022 3.0E-4 0.0019 -1.172 0.15 1.021 -0.418 0.054 0.364 -0.391 0.05 0.341 28 H 1 0.14 -0.4686 0.8723 0.9565 0.2918 0.0033 -0.2561 0.8338 0.489 -0.0385 -0.032 0.0705 -6.584 -5.484 12.068 -2.349 -1.957 4.306 -2.196 -1.829 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0.84310 0.85325 0.85811 0.86307 0.87862 0.88991 0.91981 0.93062 0.94956 0.96608 0.96898 0.97764 0.99172 1.02071 1.03488 1.03935 1.05364 1.05694 1.08758 1.10727 1.13493 1.14085 1.14370 1.16843 1.18708 1.21068 1.23357 1.24114 1.25430 1.26379 1.28342 1.29838 1.30325 1.30674 1.31606 1.33655 1.34448 1.35739 1.36374 1.37290 1.37985 1.38873 1.40021 1.40817 1.43082 1.43696 1.46372 1.47462 1.49527 1.50272 1.54287 1.55494 1.59627 1.60442 1.63467 1.68664 1.70715 1.72037 1.72979 1.74292 1.75219 1.76607 1.77285 1.77712 1.79978 1.80862 1.81665 1.82304 1.82692 1.83185 1.83672 1.84501 1.85259 1.85788 1.87002 1.87177 1.87966 1.89066 1.90068 1.91720 1.92457 1.95047 1.95275 1.96589 1.97487 1.98261 2.00106 2.00800 2.01578 2.02796 2.04175 2.04935 2.05335 2.05424 2.06314 2.07704 2.08314 2.08727 2.10098 2.10625 2.14402 2.16224 2.19059 2.20295 2.21925 2.22792 2.26023 2.26338 2.29009 2.29896 2.33891 2.35367 2.37763 2.39526 2.40099 2.40912 2.41464 2.42011 2.42962 2.44461 2.44759 2.45198 2.47161 2.49458 2.49738 2.51344 2.54588 2.55232 2.59645 2.62216 2.62488 2.68107 2.68773 2.69581 2.71308 2.73449 2.74557 2.76562 2.77131 2.78572 2.79872 2.80427 2.81457 2.82142 2.82576 2.83838 2.89926 2.92458 2.93355 2.95505 2.96379 2.97463 2.98184 2.98764 3.04538 3.06592 3.06791 3.11825 3.17922 3.18617 3.20821 3.24522 3.26810 3.29471 3.33199 3.46221 3.48764 3.69316 3.74113 18.97386 19.10113 19.21155 56.80178 -14.51983 -14.41514 -14.41326 -10.36464 -10.36328 -10.35017 -10.34940 -10.34112 -10.33404 -10.33212 -10.31402 -10.29796 -10.29758 -10.29640 -10.29415 -10.29347 -10.29276 -6.92010 -6.88918 -4.93758 -4.93119 -4.92827 -1.97167 -1.97054 -1.96801 -1.96276 -1.96251 -1.09493 -1.01852 -0.96546 -0.93864 -0.93015 -0.88665 -0.84272 -0.82857 -0.82038 -0.76024 -0.75632 -0.73796 -0.69327 -0.69209 -0.68109 -0.66233 -0.64456 -0.60535 -0.59023 -0.58632 -0.57555 -0.55382 -0.55049 -0.54625 -0.53606 -0.53168 -0.52487 -0.52063 -0.49796 -0.49666 -0.48786 -0.47122 -0.46063 -0.45928 -0.44966 -0.43362 -0.41711 -0.40257 -0.39694 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1.04210 1.05505 1.05842 1.08876 1.10979 1.13787 1.14210 1.14625 1.16956 1.18839 1.21386 1.23513 1.24384 1.25594 1.26494 1.28637 1.29989 1.30444 1.30901 1.31770 1.33861 1.34599 1.36239 1.36536 1.37421 1.38118 1.39230 1.40178 1.40997 1.43179 1.43924 1.46595 1.47731 1.49765 1.50554 1.54555 1.55790 1.59933 1.61446 1.63595 1.68831 1.70880 1.72192 1.73099 1.74402 1.75430 1.76713 1.77414 1.77804 1.80233 1.81015 1.81798 1.82367 1.82789 1.83359 1.83855 1.84693 1.85317 1.86009 1.87298 1.87438 1.88336 1.89319 1.90222 1.91817 1.92658 1.95185 1.95919 1.96789 1.97716 1.98510 2.00271 2.00943 2.01839 2.03283 2.04246 2.05148 2.05438 2.05541 2.06438 2.07922 2.08378 2.08895 2.10184 2.11055 2.14866 2.16320 2.19144 2.20413 2.22050 2.22777 2.26394 2.26722 2.29302 2.30202 2.34023 2.35496 2.38050 2.39927 2.40350 2.41081 2.41712 2.42378 2.43406 2.44820 2.44948 2.45563 2.47345 2.49537 2.49905 2.51485 2.54610 2.55284 2.59691 2.62429 2.62554 2.68242 2.68849 2.69656 2.71435 2.73889 2.74948 2.76639 2.77198 2.78696 2.79906 2.80456 2.81496 2.82181 2.82619 2.84064 2.89978 2.92554 2.94486 2.95585 2.96508 2.97484 2.98240 2.99000 3.04680 3.06642 3.06850 3.12215 3.17982 3.18686 3.21024 3.24564 3.26812 3.29773 3.33237 3.46295 3.48814 3.69603 3.74182 18.97471 19.10165 19.21499 56.80218 2-A. 2.92235356e-01 1.46142445e+00 4.82501265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7428 3.7146 1.2264 3.9817 -110.0434 -132.3186 -125.6747 9.2591 -5.7396 -6.0054 12.6355 -9.6397 -2.9958 9.2591 -5.7396 -6.0054 -79.8155 -43.3401 -44.0123 -4.2888 -2.9511 8.6966 -9.5323 -15.8233 -25.9490 -5.6775 -3716.4266 -1997.1781 -1136.5782 126.1889 -25.9179 155.4068 21.2228 26.0664 16.7139 -1015.3596 -823.4644 -487.9413 8.4425 -8.1852 34.9366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1028.0075617 0.773483 0. 0.7504 4.928E-9 7.876E-6 7.9694048,-5.7218591,-2.2475456,8.2576871,-3.8536239,-4.912197 C01 [X(C14H14B1I1N3)] 0.1622061 1.4783023 0.4922213 0.000003299 -0.000023172 0.000008473 0.000005277 0.000005618 0.000002866 -0.000008445 -0.000003525 0.000005291 0.000007121 0.000005263 -0.000008135 -0.000016753 -0.000008813 -0.000010583 0.000016891 0.000041878 0.000003668 -0.000000590 0.000000813 0.000000553 0.000000426 -0.000001815 -0.000000531 -0.000001364 0.000002871 0.000000224 0.000001701 -0.000006684 -0.000002171 -0.000021940 0.000004199 -0.000003599 0.000009300 0.000005814 -0.000000804 -0.000002664 -0.000000634 -0.000001148 0.000004197 0.000004182 0.000007620 -0.000000152 0.000002899 -0.000001616 0.000002637 -0.000003407 -0.000000057 -0.000000459 -0.000001073 0.000003613 -0.000001673 0.000000378 0.000001363 -0.000001510 0.000001823 -0.000001458 0.000001354 -0.000000112 -0.000000397 0.000000498 -0.000000129 -0.000000265 0.000001292 0.000000626 0.000000681 -0.000016760 -0.000005745 0.000000344 -0.000008810 -0.000004771 0.000004441 -0.000004423 -0.000000605 0.000005455 0.000002593 -0.000001375 -0.000000267 -0.000000874 -0.000001581 0.000000054 0.000000715 0.000000685 0.000000551 -0.000000650 -0.000024788 -0.000008866 0.000017016 0.000006787 -0.000001406 0.000015378 0.000003965 -0.000005049 -0.000000764 0.000000403 0.000000018 -0.000001864 0.000000025 0.000001136 347.8853699999999 AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:-.1451,1.9857,-1.1769;1.0034,2.6587,-1.5282;2.0756,2.7142,-.6272;1.9381,2.0984,.6132;.765,1.4286,.9131;-.2587,1.3682,.0278;2.9977,3.2339,-.8925;1.0606,3.136,-2.5068;2.7417,2.1093,1.3492;.5826,.9239,1.8603;-.8239,-1.6806,-1.0493;1.6391,-1.5788,1.2386;1.412,-1.3379,-.1095;2.4372,-.9604,-.9646;3.7243,-.7874,-.4476;3.9693,-1.0074,.9091;2.9295,-1.4094,1.7499;.8128,-1.8585,1.899;2.2423,-.7845,-2.0271;4.54,-.4788,-1.1076;4.9766,-.8746,1.3112;3.1226,-1.586,2.8117;-2.6807,-.4326,2.085;-3.7779,.3991,-.005;-3.8889,-.5203,1.1871;-2.8098,-.8022,3.1176;-4.7226,.6419,-.5233;-3.9661,-1.5611,.8144;-1.4818,.5081,.3289;-1.554,.0234,1.715;-2.6851,.8899,-.425;-4.821,-.3401,1.7474;-1.0204,1.8968,-1.8211; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 93 C1[X(C14H14BIN3)] 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 0 347.8853699999999 AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:-.1451,1.9857,-1.1769;1.0034,2.6587,-1.5282;2.0756,2.7142,-.6272;1.9381,2.0984,.6132;.765,1.4286,.9131;-.2587,1.3682,.0278;2.9977,3.2339,-.8925;1.0606,3.136,-2.5068;2.7417,2.1093,1.3492;.5826,.9239,1.8603;-.8239,-1.6806,-1.0493;1.6391,-1.5788,1.2386;1.412,-1.3379,-.1095;2.4372,-.9604,-.9646;3.7243,-.7874,-.4476;3.9693,-1.0074,.9091;2.9295,-1.4094,1.7499;.8128,-1.8585,1.899;2.2423,-.7845,-2.0271;4.54,-.4788,-1.1076;4.9766,-.8746,1.3112;3.1226,-1.586,2.8117;-2.6807,-.4326,2.085;-3.7779,.3991,-.005;-3.8889,-.5203,1.1871;-2.8098,-.8022,3.1176;-4.7226,.6419,-.5233;-3.9661,-1.5611,.8144;-1.4818,.5081,.3289;-1.554,.0234,1.715;-2.6851,.8899,-.425;-4.821,-.3401,1.7474;-1.0204,1.8968,-1.8211; 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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 1 1 11 14 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3 2 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_PhI_TS.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 29 2 6 33 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 25 26 30 25 27 31 28 32 30 31 1.3768 1.3585 1.0904 1.4016 1.0903 1.3917 1.0912 1.3838 1.0898 1.3547 1.0887 1.5252 2.4495 2.6689 1.3882 1.3983 1.0941 1.3874 1.3978 1.0944 1.3961 1.0937 1.3963 1.0926 1.0936 1.5079 1.1043 1.2705 1.5095 1.1046 1.2695 1.1083 1.1024 1.4702 1.4704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 30 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 30 31 6 33 33 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 26 30 30 27 31 31 24 28 32 28 32 32 11 30 31 30 31 31 29 29 121.2129 123.9649 114.8217 119.5701 119.1346 121.2949 118.6742 120.5961 120.7292 119.4169 121.6443 118.9228 121.3683 123.7097 114.9197 119.7413 119.8927 120.139 84.9591 119.0126 120.4659 120.4775 119.8432 118.431 121.6648 119.0831 120.695 120.2154 120.1043 119.8938 120.0019 119.9871 120.0121 119.9982 120.1297 119.895 119.9741 116.3397 123.9153 119.7427 116.2048 124.0619 119.7334 112.0829 108.0976 111.4255 108.1556 111.3497 105.3972 99.3727 114.295 114.1193 103.2151 98.6186 121.9225 115.88 115.7488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 33 33 2 2 33 33 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 26 26 26 30 30 30 25 26 27 27 27 31 31 31 25 27 6 11 31 6 11 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 25 25 25 25 25 25 30 30 25 25 25 25 25 25 31 31 30 30 30 31 31 31 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 30 31 11 30 31 12 14 6 30 31 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 24 28 32 24 28 32 29 29 23 28 32 23 28 32 29 29 23 23 23 24 24 24 -0.2258 179.5541 -179.9452 -0.1653 1.0145 -173.5202 -179.2419 6.2234 -0.9259 179.3354 179.2991 -0.4396 1.2898 179.8207 -178.9718 -0.4409 -0.5281 -179.9537 -179.0993 1.4752 -0.6344 173.8866 178.8387 -6.6403 77.3733 -173.4354 -26.5317 -97.1394 12.0519 158.9556 71.4309 -111.362 42.8259 -75.0207 159.1798 178.4339 1.3196 -3.9662 178.9195 -0.1861 179.4166 -177.7857 1.817 -178.7188 2.2046 -1.5651 179.3583 0.6772 -179.3 179.7584 -0.2189 0.4186 179.8242 -179.6043 -0.1986 -0.6664 179.7312 179.9279 0.3255 160.764 -80.1347 35.2254 -19.7971 99.3042 -145.3357 1.3229 -179.2563 -160.9622 79.9705 -35.3821 19.0255 -100.0417 144.6056 0.0678 -179.9449 164.8128 -88.3566 20.7698 -165.5642 90.0569 -21.464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.47575 0.00258 0.00472 0.00718 0.00891 0.01098 0.01411 0.01485 0.01636 0.01663 0.01734 0.01801 0.01869 0.02105 0.02208 0.02396 0.02420 0.02434 0.02514 0.02570 0.02672 0.02736 0.02923 0.02933 0.03019 0.03031 0.03106 0.03832 0.04150 0.04965 0.05773 0.06644 0.07355 0.08135 0.09449 0.10473 0.10744 0.10875 0.11133 0.11352 0.11559 0.11943 0.12149 0.12337 0.12355 0.12801 0.12886 0.13698 0.13959 0.14349 0.16443 0.17341 0.18795 0.18939 0.19440 0.20271 0.20395 0.22248 0.24123 0.24589 0.26331 0.28313 0.28685 0.30580 0.32658 0.32818 0.33355 0.33521 0.33963 0.34016 0.35665 0.35786 0.36016 0.36078 0.36381 0.36799 0.37028 0.37179 0.37412 0.37905 0.42060 0.42809 0.44170 0.44924 0.46700 0.48309 0.49140 0.49769 0.52293 0.54577 0.66276 0.76537 0.78156 R13 R14 R12 R10 R2 1 0.80171 -0.31882 0.25061 -0.17124 -0.16613 A25 A16 A23 R6 A19 Angle between quadratic step and forces= 73.91 degrees. 1 2 0.00034554 0.00000009 0.00000006 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 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 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 2.60170 2.56718 2.06049 2.64873 2.06031 2.62986 2.06203 2.61492 2.05936 2.56008 2.05726 2.88225 4.62895 5.04343 2.62326 2.64245 2.06747 2.62173 2.64153 2.06807 2.63823 2.06681 2.63863 2.06474 2.06654 2.84953 2.08677 2.40091 2.85247 2.08733 2.39896 2.09433 2.08315 2.77834 2.77871 2.11556 2.16360 2.00402 2.08689 2.07929 2.11700 2.07126 2.10480 2.10712 2.08422 2.12309 2.07559 2.11828 2.15914 2.00573 2.08988 2.09252 2.09682 1.48282 2.07716 2.10253 2.10273 2.09166 2.06701 2.12345 2.07839 2.10653 2.09815 2.09621 2.09254 2.09443 2.09417 2.09461 2.09436 2.09666 2.09256 2.09394 2.03051 2.16273 2.08990 2.02816 2.16529 2.08974 1.95621 1.88666 1.94474 1.88767 1.94342 1.83953 1.73438 1.99482 1.99176 1.80144 1.72122 2.12795 2.02249 2.02020 -0.00394 3.13381 -3.14064 -0.00289 0.01771 -3.02850 -3.12836 0.10862 -0.01616 3.12999 3.12936 -0.00767 0.02251 3.13846 -3.12365 -0.00769 -0.00922 -3.14078 -3.12587 0.02575 -0.01107 3.03489 3.12132 -0.11589 1.35042 -3.02702 -0.46307 -1.69540 0.21035 2.77430 1.24670 -1.94363 0.74745 -1.30936 2.77821 3.11426 0.02303 -0.06922 3.12273 -0.00325 3.13141 -3.10295 0.03171 -3.11923 0.03848 -0.02732 3.13039 0.01182 -3.12937 3.13738 -0.00382 0.00731 3.13852 -3.13469 -0.00347 -0.01163 3.13690 3.14033 0.00568 2.80586 -1.39861 0.61480 -0.34552 1.73319 -2.53659 0.02309 -3.12861 -2.80932 1.39575 -0.61753 0.33206 -1.74606 2.52384 0.00118 -3.14063 2.87653 -1.54211 0.36250 -2.88964 1.57179 -0.37462 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00005 -0.00034 -0.00054 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 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00003 0.00004 -0.00004 -0.00003 0.00020 -0.00006 -0.00007 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00002 -0.00009 -0.00011 -0.00024 -0.00002 -0.00012 0.00010 0.00012 0.00009 0.00014 0.00011 -0.00008 -0.00001 -0.00005 0.00002 -0.00012 -0.00014 -0.00019 -0.00021 0.00028 0.00005 0.00030 0.00007 -0.00030 -0.00018 -0.00035 -0.00007 0.00005 -0.00012 0.00020 0.00014 0.00000 -0.00001 -0.00003 -0.00018 -0.00012 -0.00016 -0.00010 0.00003 0.00003 0.00001 0.00001 0.00017 0.00014 0.00011 0.00008 -0.00000 -0.00003 0.00002 -0.00001 -0.00008 -0.00004 -0.00005 -0.00001 0.00007 0.00007 0.00003 0.00002 0.00036 0.00044 0.00042 0.00036 0.00045 0.00042 -0.00007 -0.00007 -0.00033 -0.00042 -0.00038 -0.00034 -0.00042 -0.00039 0.00003 0.00003 -0.00050 -0.00028 -0.00028 0.00052 0.00033 0.00030 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00005 -0.00034 -0.00054 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 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00003 0.00004 -0.00004 -0.00003 0.00020 -0.00006 -0.00007 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00002 -0.00009 -0.00011 -0.00024 -0.00002 -0.00012 0.00010 0.00012 0.00009 0.00014 0.00011 -0.00008 -0.00001 -0.00005 0.00002 -0.00012 -0.00014 -0.00019 -0.00021 0.00028 0.00005 0.00030 0.00007 -0.00030 -0.00018 -0.00035 -0.00007 0.00005 -0.00012 0.00020 0.00014 0.00000 -0.00001 -0.00003 -0.00018 -0.00012 -0.00016 -0.00010 0.00003 0.00003 0.00001 0.00001 0.00017 0.00014 0.00011 0.00008 -0.00000 -0.00003 0.00002 -0.00001 -0.00008 -0.00004 -0.00005 -0.00001 0.00007 0.00007 0.00003 0.00002 0.00036 0.00044 0.00042 0.00036 0.00045 0.00042 -0.00007 -0.00007 -0.00033 -0.00042 -0.00038 -0.00034 -0.00042 -0.00039 0.00003 0.00003 -0.00050 -0.00028 -0.00028 0.00052 0.00033 0.00030 2.60171 2.56716 2.06049 2.64873 2.06031 2.62985 2.06203 2.61492 2.05936 2.56006 2.05726 2.88231 4.62861 5.04289 2.62328 2.64244 2.06747 2.62174 2.64153 2.06808 2.63823 2.06681 2.63863 2.06474 2.06654 2.84953 2.08677 2.40093 2.85248 2.08734 2.39897 2.09432 2.08316 2.77837 2.77873 2.11557 2.16360 2.00401 2.08689 2.07929 2.11700 2.07126 2.10480 2.10712 2.08422 2.12308 2.07561 2.11827 2.15915 2.00573 2.08989 2.09251 2.09681 1.48272 2.07719 2.10251 2.10272 2.09166 2.06705 2.12341 2.07841 2.10651 2.09815 2.09622 2.09254 2.09443 2.09416 2.09461 2.09437 2.09666 2.09256 2.09394 2.03050 2.16277 2.08987 2.02812 2.16533 2.08974 1.95624 1.88670 1.94471 1.88771 1.94337 1.83950 1.73458 1.99476 1.99169 1.80147 1.72119 2.12796 2.02252 2.02024 -0.00390 3.13383 -3.14072 -0.00300 0.01746 -3.02851 -3.12849 0.10872 -0.01604 3.13008 3.12950 -0.00756 0.02243 3.13846 -3.12370 -0.00767 -0.00934 -3.14092 -3.12606 0.02554 -0.01079 3.03495 3.12162 -0.11583 1.35012 -3.02720 -0.46342 -1.69547 0.21039 2.77417 1.24691 -1.94349 0.74746 -1.30937 2.77818 3.11408 0.02291 -0.06938 3.12264 -0.00322 3.13144 -3.10294 0.03172 -3.11906 0.03862 -0.02721 3.13047 0.01182 -3.12941 3.13740 -0.00383 0.00722 3.13848 -3.13474 -0.00348 -0.01156 3.13697 3.14036 0.00570 2.80622 -1.39817 0.61522 -0.34517 1.73363 -2.53617 0.02302 -3.12868 -2.80965 1.39533 -0.61792 0.33172 -1.74648 2.52346 0.00122 -3.14060 2.87602 -1.54239 0.36222 -2.88912 1.57212 -0.37432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001759 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.657147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 23 24 24 24 25 25 29 29 2 6 33 3 8 4 7 5 9 6 10 29 13 29 13 17 18 14 15 19 16 20 17 21 22 25 26 30 25 27 31 28 32 30 31 1.3768 1.3585 1.0904 1.4016 1.0903 1.3917 1.0912 1.3838 1.0898 1.3547 1.0887 1.5252 2.4495 2.6689 1.3882 1.3983 1.0941 1.3874 1.3978 1.0944 1.3961 1.0937 1.3963 1.0926 1.0936 1.5079 1.1043 1.2705 1.5095 1.1046 1.2695 1.1083 1.1024 1.4702 1.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 25 25 26 25 25 27 23 23 23 24 24 28 6 6 6 11 11 30 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 30 31 6 33 33 3 8 8 4 7 7 5 9 9 6 10 10 5 29 29 29 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 26 30 30 27 31 31 24 28 32 28 32 32 11 30 31 30 31 31 29 29 121.2129 123.9649 114.8217 119.5701 119.1346 121.2949 118.6742 120.5961 120.7292 119.4169 121.6443 118.9228 121.3683 123.7097 114.9197 119.7413 119.8927 120.139 84.9591 119.0126 120.4659 120.4775 119.8432 118.431 121.6648 119.0831 120.695 120.2154 120.1043 119.8938 120.0019 119.9871 120.0121 119.9982 120.1297 119.895 119.9741 116.3397 123.9153 119.7427 116.2048 124.0619 119.7334 112.0829 108.0976 111.4255 108.1556 111.3497 105.3972 99.3727 114.295 114.1193 103.2151 98.6186 121.9225 115.88 115.7488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 33 33 2 2 33 33 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 29 29 13 13 13 17 17 18 18 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 26 26 26 30 30 30 25 26 27 27 27 31 31 31 25 27 6 11 31 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 29 29 29 29 29 29 13 13 29 29 29 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 25 25 25 25 25 25 30 30 25 25 25 25 25 25 31 31 30 30 30 31 31 3 8 3 8 5 29 5 29 4 7 4 7 5 9 5 9 6 10 6 10 1 29 1 29 11 30 31 11 30 31 12 14 6 30 31 11 14 11 14 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 24 28 32 24 28 32 29 29 23 28 32 23 28 32 29 29 23 23 23 24 24 -0.2258 179.5541 -179.9452 -0.1653 1.0145 -173.5202 -179.2419 6.2234 -0.9259 179.3354 179.2991 -0.4396 1.2898 179.8207 -178.9718 -0.4409 -0.5281 -179.9537 -179.0993 1.4752 -0.6344 173.8866 178.8387 -6.6403 77.3733 -173.4354 -26.5317 -97.1394 12.0519 158.9556 71.4309 -111.362 42.8259 -75.0207 159.1798 178.4339 1.3196 -3.9662 178.9195 -0.1861 179.4166 -177.7857 1.817 -178.7188 2.2046 -1.5651 179.3583 0.6772 -179.3 179.7584 -0.2189 0.4186 179.8242 -179.6043 -0.1986 -0.6664 179.7312 179.9279 0.3255 160.764 -80.1347 35.2254 -19.7971 99.3042 -145.3357 1.3229 -179.2563 -160.9622 79.9705 -35.3821 19.0255 -100.0417 144.6056 0.0678 -179.9449 164.8128 -88.3566 20.7698 -165.5642 90.0569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 368 A 348 A 348 615 368 75 74 1617.3238933779 33 33 33 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 -0.0297151530 0.000000 1.376762 0.000000 2.400979 1.401650 0.000000 2.748994 2.402763 1.391661 0.000000 2.346660 2.744104 2.396491 1.383754 0.000000 1.358494 2.383161 2.773053 2.387827 1.354738 0.000000 3.393561 2.170765 1.091179 2.163167 3.391818 3.864176 0.000000 2.132081 1.090271 2.177364 3.403056 3.833847 3.360058 2.523396 0.000000 3.837996 3.406321 2.171554 1.089767 2.135642 3.361197 2.521003 4.329954 0.000000 3.298749 3.829984 3.409107 2.184500 1.088655 2.064783 4.329751 4.918693 2.515563 0.000000 3.730745 4.732676 5.282057 4.967281 4.005426 3.282532 6.227488 5.373591 5.729779 4.150716 0.000000 4.660855 5.100628 4.701294 3.742026 3.148798 3.708434 5.435984 6.049154 3.851053 2.786846 3.363254 0.000000 3.822327 4.260639 4.138633 3.550712 3.019677 3.183278 4.901933 5.087874 3.972335 3.111962 2.449533 1.388171 0.000000 3.923327 3.933382 3.707725 3.477766 3.468400 3.697975 4.232151 4.588406 3.856097 3.869181 3.340796 2.423588 1.387360 0.000000 4.816044 4.521868 3.874506 3.555798 3.939545 4.553772 4.110560 5.169984 3.547495 4.257366 4.674025 2.796016 2.400837 1.397836 0.000000 5.498992 5.308349 4.449416 3.722887 4.025225 4.929147 4.709463 6.107149 3.378598 4.013064 5.221511 2.421799 2.772488 2.420884 1.396093 0.000000 5.435608 5.568281 4.835704 3.818356 3.666045 4.565647 5.342969 6.501749 3.546461 3.311267 4.690148 1.398323 2.401086 2.795107 2.418130 1.396305 0.000000 5.015628 5.673419 5.374604 4.310103 3.432171 3.880884 6.204753 6.664655 4.445995 2.792266 3.376872 1.094058 2.159644 3.412545 3.889744 3.415768 2.168904 0.000000 3.754522 3.693244 3.772108 3.921099 3.965534 3.887374 4.243302 4.122765 4.474702 4.559088 3.340725 3.414574 2.161600 1.094378 2.165946 3.413757 3.889483 4.313979 0.000000 5.294210 4.746466 4.061934 4.046359 4.687476 5.265725 4.026038 5.208704 3.995977 5.141682 5.497218 3.889724 3.393876 2.161957 1.093708 2.161546 3.409517 4.983429 2.493686 0.000000 6.372057 6.027667 5.005224 4.307924 4.816719 5.838224 5.064759 6.782041 3.728231 4.779420 6.314069 3.411757 3.865098 3.411011 2.160746 1.092612 2.160788 4.318590 4.316046 2.489487 0.000000 6.272429 6.429887 5.604805 4.450976 4.272097 5.283003 6.080132 7.405063 3.992404 3.695418 5.521927 2.162290 3.394267 3.888674 3.409167 2.161323 1.093568 2.498460 4.983051 4.312246 2.488943 0.000000 4.787196 6.015319 6.315162 5.468600 4.087813 3.652550 7.386012 6.915003 6.033695 3.541196 3.850934 4.548735 4.731419 5.980990 6.896689 6.777632 5.704477 3.777972 6.424106 7.895162 7.708969 5.961277 0.000000 4.133734 5.503346 6.325418 5.995218 4.747712 3.650375 7.398158 6.096012 6.874901 4.771723 3.760556 5.899353 5.473898 6.434026 7.608348 7.926767 7.165160 5.458660 6.460063 8.436465 8.944009 7.713047 2.502731 0.000000 5.087614 6.435290 7.023463 6.414105 5.052907 4.253073 8.114409 7.177101 7.134857 4.746972 3.967621 5.628657 5.518113 6.696504 7.791303 7.878223 6.899128 4.940072 6.927612 8.735755 8.873415 7.275735 1.507907 1.509461 0.000000 5.771925 6.935524 7.089143 6.101477 4.755546 4.556905 8.130070 7.881824 6.513342 4.008597 4.698779 4.891441 5.340876 6.649852 7.443452 7.132733 5.931175 3.965413 7.210483 8.483865 7.993488 5.991765 1.104269 3.482906 2.229531 0.000000 4.815205 6.153384 7.107832 6.912169 5.726774 4.556082 8.152166 6.603080 7.834268 5.822976 4.568394 6.964685 6.459449 7.350152 8.567316 8.962245 8.241958 6.539175 7.266730 9.348418 9.986932 8.810946 3.482427 1.104568 2.229583 4.358931 0.000000 5.580731 6.927503 7.540479 6.949232 5.597427 4.790026 8.625529 7.639449 7.665018 5.287742 3.655241 5.621178 5.461425 6.672901 7.831532 7.955235 6.960365 4.909437 6.871707 8.787392 8.982676 7.364689 2.130797 2.132903 1.108270 2.686530 2.686113 0.000000 2.497417 3.774888 4.293719 3.782242 2.497315 1.525224 5.383982 4.627161 4.630627 2.603857 2.668869 3.862991 3.460377 4.380421 5.420755 5.687546 5.015529 3.651249 4.592391 6.268904 6.677343 5.634699 2.325176 2.322845 2.754694 3.355203 3.353672 3.269444 0.000000 3.768128 4.899380 5.089314 4.208897 2.827652 2.516572 6.150207 5.860773 4.789422 2.323258 3.328437 3.604184 3.738953 4.906985 5.761529 5.676243 4.707050 3.029479 5.391484 6.734733 6.604418 5.065938 1.270506 2.836399 2.454766 2.055638 3.928423 3.023184 1.470235 0.000000 2.866619 4.236813 5.102316 4.890041 3.739529 2.514242 6.164992 4.838317 5.838265 3.987776 3.234380 5.249849 4.674321 5.472911 6.625294 7.047092 6.445227 5.019031 5.445121 7.385210 8.051650 7.094775 2.837152 1.269475 2.456938 3.927956 2.054882 3.030619 1.470432 2.571001 0.000000 5.985358 7.324332 7.907665 7.274497 5.918418 5.166238 8.993044 8.048300 7.959472 5.550676 5.059156 6.597405 6.579835 7.773108 8.834030 8.855381 7.823909 5.836848 8.020829 9.787653 9.821821 8.110833 2.168728 2.169153 1.102356 2.477066 2.475907 1.758466 3.725869 3.287278 3.285483 0.000000 1.090362 2.182137 3.417393 3.836507 3.298874 2.068342 4.335280 2.517202 4.924315 4.131465 3.664968 5.339878 4.394245 4.566355 5.621684 6.386368 6.267711 5.594826 4.228091 6.088514 7.311263 7.124351 4.841552 3.625685 4.808306 5.905687 4.118947 5.251708 2.600716 4.037159 2.394630 5.672990 0.000000 C14H14BIN3(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 0 347.8853699999999 AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:.1129,2.2444,-1.1052;1.3196,2.8083,-1.4539;2.3871,2.7737,-.5463;2.1872,2.1826,.6977;.9566,1.6239,.9947;-.0631,1.6493,.1032;3.354,3.2059,-.8093;1.4255,3.2707,-2.4355;2.9842,2.1267,1.4388;.7238,1.1452,1.9444;-.8952,-1.3444,-.9555;1.5534,-1.4476,1.3478;1.357,-1.1977,-.0035;2.4171,-.921,-.8545;3.7115,-.861,-.3303;3.9277,-1.0916,1.0296;2.8508,-1.3914,1.8664;.7014,-1.6463,2.0048;2.2452,-.7367,-1.9195;4.5557,-.6325,-.9871;4.9404,-1.0471,1.4373;3.0209,-1.5763,2.9307;-2.65,.0908,2.1575;-3.6552,1.0017,.0542;-3.8559,.1056,1.2522;-2.8181,-.2575,3.1918;-4.571,1.3248,-.4721;-4.0246,-.927,.8866;-1.3606,.9056,.4024;-1.4846,.4402,1.7916;-2.5201,1.3885,-.3622;-4.7712,.3735,1.805;-.7629,2.23,-1.7545; 0.4121490 0.2562419 0.2159690 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= 367 367 367 367 367 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -1028.00756174474 -1028.00756174 1 0.7735 8.358495850971e+02 -5.558562543754e+03 2.077411218687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145446600 LenY= 3145310735 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. 0.7735 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9919 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 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. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.88D+02 1.56D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.28D+01 1.43D+00. 99 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 1.91D+00 2.89D-01. 99 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.96D-02 4.03D-02. 99 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.61D-04 5.67D-03. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.02D-05 3.79D-04. 99 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.09D-07 5.07D-05. 85 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.01D-09 3.93D-06. 29 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 8.53D-12 2.97D-07. 3 vectors produced by pass 9 Test12= 4.08D-14 1.00D-09 XBig12= 6.83D-14 2.27D-08. 3 vectors produced by pass 10 Test12= 4.08D-14 1.00D-09 XBig12= 6.24D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 813 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.99 Bohr**3. 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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) 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AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:-.1451,1.9857,-1.1769;1.0034,2.6587,-1.5282;2.0756,2.7142,-.6272;1.9381,2.0984,.6132;.765,1.4286,.9131;-.2587,1.3682,.0278;2.9977,3.2339,-.8925;1.0606,3.136,-2.5068;2.7417,2.1093,1.3492;.5826,.9239,1.8603;-.8239,-1.6806,-1.0493;1.6391,-1.5788,1.2386;1.412,-1.3379,-.1095;2.4372,-.9604,-.9646;3.7243,-.7874,-.4476;3.9693,-1.0074,.9091;2.9295,-1.4094,1.7499;.8128,-1.8585,1.899;2.2423,-.7845,-2.0271;4.54,-.4788,-1.1076;4.9766,-.8746,1.3112;3.1226,-1.586,2.8117;-2.6807,-.4326,2.085;-3.7779,.3991,-.005;-3.8889,-.5203,1.1871;-2.8098,-.8022,3.1176;-4.7226,.6419,-.5233;-3.9661,-1.5611,.8144;-1.4818,.5081,.3289;-1.554,.0234,1.715;-2.6851,.8899,-.425;-4.821,-.3401,1.7474;-1.0204,1.8968,-1.8211; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C14H14BIN3)] 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 0 347.8853699999999 AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:-.1451,1.9857,-1.1769;1.0034,2.6587,-1.5282;2.0756,2.7142,-.6272;1.9381,2.0984,.6132;.765,1.4286,.9131;-.2587,1.3682,.0278;2.9977,3.2339,-.8925;1.0606,3.136,-2.5068;2.7417,2.1093,1.3492;.5826,.9239,1.8603;-.8239,-1.6806,-1.0493;1.6391,-1.5788,1.2386;1.412,-1.3379,-.1095;2.4372,-.9604,-.9646;3.7243,-.7874,-.4476;3.9693,-1.0074,.9091;2.9295,-1.4094,1.7499;.8128,-1.8585,1.899;2.2423,-.7845,-2.0271;4.54,-.4788,-1.1076;4.9766,-.8746,1.3112;3.1226,-1.586,2.8117;-2.6807,-.4326,2.085;-3.7779,.3991,-.005;-3.8889,-.5203,1.1871;-2.8098,-.8022,3.1176;-4.7226,.6419,-.5233;-3.9661,-1.5611,.8144;-1.4818,.5081,.3289;-1.554,.0234,1.715;-2.6851,.8899,-.425;-4.821,-.3401,1.7474;-1.0204,1.8968,-1.8211; chk=30_PhI_TS.chk Mem=12000MB NProc=16 #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 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 1 1 11 14 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3 2 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 917 A 804 A 804 1265 917 75 74 1617.3238933779 33 33 33 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 -0.0297151530 0.000000 1.376762 0.000000 2.400979 1.401650 0.000000 2.748994 2.402763 1.391661 0.000000 2.346660 2.744104 2.396491 1.383754 0.000000 1.358494 2.383161 2.773053 2.387827 1.354738 0.000000 3.393561 2.170765 1.091179 2.163167 3.391818 3.864176 0.000000 2.132081 1.090271 2.177364 3.403056 3.833847 3.360058 2.523396 0.000000 3.837996 3.406321 2.171554 1.089767 2.135642 3.361197 2.521003 4.329954 0.000000 3.298749 3.829984 3.409107 2.184500 1.088655 2.064783 4.329751 4.918693 2.515563 0.000000 3.730745 4.732676 5.282057 4.967281 4.005426 3.282532 6.227488 5.373591 5.729779 4.150716 0.000000 4.660855 5.100628 4.701294 3.742026 3.148798 3.708434 5.435984 6.049154 3.851053 2.786846 3.363254 0.000000 3.822327 4.260639 4.138633 3.550712 3.019677 3.183278 4.901933 5.087874 3.972335 3.111962 2.449533 1.388171 0.000000 3.923327 3.933382 3.707725 3.477766 3.468400 3.697975 4.232151 4.588406 3.856097 3.869181 3.340796 2.423588 1.387360 0.000000 4.816044 4.521868 3.874506 3.555798 3.939545 4.553772 4.110560 5.169984 3.547495 4.257366 4.674025 2.796016 2.400837 1.397836 0.000000 5.498992 5.308349 4.449416 3.722887 4.025225 4.929147 4.709463 6.107149 3.378598 4.013064 5.221511 2.421799 2.772488 2.420884 1.396093 0.000000 5.435608 5.568281 4.835704 3.818356 3.666045 4.565647 5.342969 6.501749 3.546461 3.311267 4.690148 1.398323 2.401086 2.795107 2.418130 1.396305 0.000000 5.015628 5.673419 5.374604 4.310103 3.432171 3.880884 6.204753 6.664655 4.445995 2.792266 3.376872 1.094058 2.159644 3.412545 3.889744 3.415768 2.168904 0.000000 3.754522 3.693244 3.772108 3.921099 3.965534 3.887374 4.243302 4.122765 4.474702 4.559088 3.340725 3.414574 2.161600 1.094378 2.165946 3.413757 3.889483 4.313979 0.000000 5.294210 4.746466 4.061934 4.046359 4.687476 5.265725 4.026038 5.208704 3.995977 5.141682 5.497218 3.889724 3.393876 2.161957 1.093708 2.161546 3.409517 4.983429 2.493686 0.000000 6.372057 6.027667 5.005224 4.307924 4.816719 5.838224 5.064759 6.782041 3.728231 4.779420 6.314069 3.411757 3.865098 3.411011 2.160746 1.092612 2.160788 4.318590 4.316046 2.489487 0.000000 6.272429 6.429887 5.604805 4.450976 4.272097 5.283003 6.080132 7.405063 3.992404 3.695418 5.521927 2.162290 3.394267 3.888674 3.409167 2.161323 1.093568 2.498460 4.983051 4.312246 2.488943 0.000000 4.787196 6.015319 6.315162 5.468600 4.087813 3.652550 7.386012 6.915003 6.033695 3.541196 3.850934 4.548735 4.731419 5.980990 6.896689 6.777632 5.704477 3.777972 6.424106 7.895162 7.708969 5.961277 0.000000 4.133734 5.503346 6.325418 5.995218 4.747712 3.650375 7.398158 6.096012 6.874901 4.771723 3.760556 5.899353 5.473898 6.434026 7.608348 7.926767 7.165160 5.458660 6.460063 8.436465 8.944009 7.713047 2.502731 0.000000 5.087614 6.435290 7.023463 6.414105 5.052907 4.253073 8.114409 7.177101 7.134857 4.746972 3.967621 5.628657 5.518113 6.696504 7.791303 7.878223 6.899128 4.940072 6.927612 8.735755 8.873415 7.275735 1.507907 1.509461 0.000000 5.771925 6.935524 7.089143 6.101477 4.755546 4.556905 8.130070 7.881824 6.513342 4.008597 4.698779 4.891441 5.340876 6.649852 7.443452 7.132733 5.931175 3.965413 7.210483 8.483865 7.993488 5.991765 1.104269 3.482906 2.229531 0.000000 4.815205 6.153384 7.107832 6.912169 5.726774 4.556082 8.152166 6.603080 7.834268 5.822976 4.568394 6.964685 6.459449 7.350152 8.567316 8.962245 8.241958 6.539175 7.266730 9.348418 9.986932 8.810946 3.482427 1.104568 2.229583 4.358931 0.000000 5.580731 6.927503 7.540479 6.949232 5.597427 4.790026 8.625529 7.639449 7.665018 5.287742 3.655241 5.621178 5.461425 6.672901 7.831532 7.955235 6.960365 4.909437 6.871707 8.787392 8.982676 7.364689 2.130797 2.132903 1.108270 2.686530 2.686113 0.000000 2.497417 3.774888 4.293719 3.782242 2.497315 1.525224 5.383982 4.627161 4.630627 2.603857 2.668869 3.862991 3.460377 4.380421 5.420755 5.687546 5.015529 3.651249 4.592391 6.268904 6.677343 5.634699 2.325176 2.322845 2.754694 3.355203 3.353672 3.269444 0.000000 3.768128 4.899380 5.089314 4.208897 2.827652 2.516572 6.150207 5.860773 4.789422 2.323258 3.328437 3.604184 3.738953 4.906985 5.761529 5.676243 4.707050 3.029479 5.391484 6.734733 6.604418 5.065938 1.270506 2.836399 2.454766 2.055638 3.928423 3.023184 1.470235 0.000000 2.866619 4.236813 5.102316 4.890041 3.739529 2.514242 6.164992 4.838317 5.838265 3.987776 3.234380 5.249849 4.674321 5.472911 6.625294 7.047092 6.445227 5.019031 5.445121 7.385210 8.051650 7.094775 2.837152 1.269475 2.456938 3.927956 2.054882 3.030619 1.470432 2.571001 0.000000 5.985358 7.324332 7.907665 7.274497 5.918418 5.166238 8.993044 8.048300 7.959472 5.550676 5.059156 6.597405 6.579835 7.773108 8.834030 8.855381 7.823909 5.836848 8.020829 9.787653 9.821821 8.110833 2.168728 2.169153 1.102356 2.477066 2.475907 1.758466 3.725869 3.287278 3.285483 0.000000 1.090362 2.182137 3.417393 3.836507 3.298874 2.068342 4.335280 2.517202 4.924315 4.131465 3.664968 5.339878 4.394245 4.566355 5.621684 6.386368 6.267711 5.594826 4.228091 6.088514 7.311263 7.124351 4.841552 3.625685 4.808306 5.905687 4.118947 5.251708 2.600716 4.037159 2.394630 5.672990 0.000000 C14H14BIN3(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 0 347.8853699999999 AuxInfo=1/0/N:3,2,4,25,23,24,1,5,29,30,31,6;16,15,17,14,12,13,11/E:(2,3)(5,6)(7,8)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:33nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHC3C3CHHHBN2N2HH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;;;s23s24;s23;s24;s25;s6;s23s29;s24s29;s25;s1;/rC:.1129,2.2444,-1.1052;1.3196,2.8083,-1.4539;2.3871,2.7737,-.5463;2.1872,2.1826,.6977;.9566,1.6239,.9947;-.0631,1.6493,.1032;3.354,3.2059,-.8093;1.4255,3.2707,-2.4355;2.9842,2.1267,1.4388;.7238,1.1452,1.9444;-.8952,-1.3444,-.9555;1.5534,-1.4476,1.3478;1.357,-1.1977,-.0035;2.4171,-.921,-.8545;3.7115,-.861,-.3303;3.9277,-1.0916,1.0296;2.8508,-1.3914,1.8664;.7014,-1.6463,2.0048;2.2452,-.7367,-1.9195;4.5557,-.6325,-.9871;4.9404,-1.0471,1.4373;3.0209,-1.5763,2.9307;-2.65,.0908,2.1575;-3.6552,1.0017,.0542;-3.8559,.1056,1.2522;-2.8181,-.2575,3.1918;-4.571,1.3248,-.4721;-4.0246,-.927,.8866;-1.3606,.9056,.4024;-1.4846,.4402,1.7916;-2.5201,1.3885,-.3622;-4.7712,.3735,1.805;-.7629,2.23,-1.7545; 0.4121490 0.2562419 0.2159690 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= 910 910 910 910 910 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -1028.42362155187 -1028.60592365972 -0.182302107841 -1028.79447047576 -0.188546816049 -1028.79477173041 -0.000301254645 -1028.79483668046 -0.000064950051 -1028.79486256678 -0.000025886322 -1028.79486861909 -0.000006052311 -1028.79487462652 -0.000006007424 -1028.79488028808 -0.000005661561 -1028.79489081344 -0.000010525362 -1028.79490980087 -0.000018987427 -1028.79491860545 -0.000008804579 -1028.79492237882 -0.000003773370 -1028.79492390224 -0.000001523420 -1028.79492405129 -0.000000149052 -1028.79492410650 -0.000000055212 -1028.79492411618 -0.000000009682 -1028.79492411986 -0.000000003678 -1028.79492412104 -0.000000001181 -1028.79492412143 -0.000000000394 -1028.79492412150 -0.000000000065 -1028.79492412153 -0.000000000032 -1028.79492412 22 0.7705 8.405942566655e+02 -5.564870040622e+03 2.078186681610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571158998 LenY= 1570317192 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. 0.7705 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 C C C C C N H H H H I C C C C C C H H H H H C C C H H H B N N H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 1 1 11 14 14 1 1 0.00410 -0.00549 0.00625 -0.00606 0.00487 -0.00710 -0.00141 0.00040 0.00053 -0.00120 0.00023 -0.00037 0.34814 -0.00507 0.02137 -0.00147 0.02012 0.00452 0.00408 0.00114 0.00028 0.00139 0.00351 0.00078 -0.00099 -0.00083 -0.00019 0.00329 0.01842 -0.00389 -0.00236 0.00146 -0.00103 4.60368 -6.16825 7.02813 -6.81303 5.47987 -2.29289 -6.32202 1.77816 2.37963 -5.35682 0.21042 -0.41171 391.37739 -5.69908 24.02955 -1.65162 22.61338 20.21397 18.21479 5.09324 1.27234 6.23030 3.95059 0.87136 -1.11136 -3.70533 -0.85534 14.72068 26.42070 -1.25610 -0.76359 6.54639 -4.61959 1.64271 -2.20098 2.50781 -2.43106 1.95536 -0.81816 -2.25586 0.63449 0.84911 -1.91145 0.07508 -0.14691 139.65319 -2.03357 8.57434 -0.58934 8.06902 7.21285 6.49949 1.81739 0.45400 2.22312 1.40967 0.31092 -0.39656 -1.32215 -0.30521 5.25271 9.42756 -0.44821 -0.27247 2.33592 -1.64839 1.53562 -2.05751 2.34433 -2.27258 1.82789 -0.76483 -2.10880 0.59313 0.79376 -1.78684 0.07019 -0.13733 130.54945 -1.90101 8.01539 -0.55092 7.54301 6.74265 6.07580 1.69892 0.42441 2.07820 1.31777 0.29065 -0.37071 -1.23597 -0.28531 4.91029 8.81300 -0.41899 -0.25471 2.18364 -1.54093 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 -0.028438 0.012179 -0.037967 0.013646 -0.030445 0.020206 0.004255 0.001073 -0.000036 -0.006206 0.079766 -0.004698 0.426397 0.036809 0.010339 0.017106 0.009007 -0.005839 0.001732 0.003753 0.001147 -0.001210 -0.029476 -0.003527 -0.001315 -0.003498 0.001462 0.001152 -0.023005 0.021277 0.002189 0.001717 0.000630 0.051735 -0.018681 0.070535 -0.024123 0.061006 -0.018751 0.001678 0.000045 0.000547 0.001604 -0.031970 -0.041635 -0.232955 -0.055496 0.002539 -0.026693 0.002675 -0.004830 -0.005471 -0.002054 -0.001568 -0.002336 0.049093 0.007024 0.001833 -0.000472 -0.000313 -0.000439 0.034035 -0.035133 0.001003 -0.001146 0.000719 -0.023296 0.006501 -0.032568 0.010477 -0.030561 -0.001455 -0.005933 -0.001118 -0.000511 0.004602 -0.047796 0.046333 -0.193442 0.018687 -0.012877 0.009587 -0.011682 0.010669 0.003739 -0.001698 0.000421 0.003545 -0.019617 -0.003497 -0.000518 0.003970 -0.001149 -0.000713 -0.011030 0.013856 -0.003192 -0.000571 -0.001349 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 -0.029930 0.013806 -0.037519 0.019163 -0.039973 -0.022074 0.003598 0.001190 0.002412 -0.000551 -0.055480 -0.004178 0.019009 0.005870 0.001055 0.004618 0.001928 0.000909 0.002569 0.000915 -0.000227 -0.000530 -0.011750 -0.003069 -0.000610 -0.000242 -0.001593 0.000456 -0.019868 0.016565 -0.000692 -0.000532 -0.001067 -0.012201 0.005996 -0.017759 0.005904 -0.015076 -0.009345 -0.003989 0.000188 -0.000813 -0.001946 0.012025 0.013308 0.300159 -0.032863 0.010681 0.003973 0.013178 -0.000852 -0.008239 -0.002506 0.000197 0.002754 -0.004816 -0.000554 -0.001405 -0.002175 0.000586 -0.001671 -0.011970 0.002053 -0.002884 -0.000990 0.004206 0.036742 -0.016004 0.051210 -0.020134 0.040132 -0.005658 0.000998 -0.000909 -0.000072 0.001058 -0.015524 -0.038018 0.027166 -0.010764 0.005725 -0.007280 0.005531 -0.004668 -0.001780 -0.000423 -0.000643 -0.001056 0.025782 0.006327 0.004014 -0.000996 0.000276 0.001033 0.039943 -0.017134 -0.001545 0.000269 -0.000220 0.9453 0.3251 -0.0274 0.1417 -0.3333 0.9321 -0.2939 0.885 0.3611 -0.0384 -0.0383 0.0767 -5.15 -5.138 10.288 -1.838 -1.833 3.671 -1.718 -1.714 3.432 1 C 13 -0.3248 0.8527 0.4091 0.1746 -0.3711 0.912 0.9295 0.3677 -0.0283 -0.0316 0.0142 0.0175 -4.243 1.9 2.343 -1.514 0.678 0.836 -1.415 0.634 0.781 2 C 13 0.3956 -0.2437 0.8855 0.8744 0.3947 -0.2821 -0.2808 0.8859 0.3693 -0.0546 -0.0492 0.1038 -7.327 -6.599 13.926 -2.614 -2.355 4.969 -2.444 -2.201 4.645 3 C 13 -0.3443 0.8593 0.3781 0.5771 -0.1239 0.8072 0.7406 0.4962 -0.4532 -0.0407 0.0178 0.0229 -5.456 2.387 3.069 -1.947 0.852 1.095 -1.82 0.796 1.024 4 C 13 0.1443 -0.3006 0.9428 0.9323 0.3605 -0.0277 -0.3316 0.883 0.3323 -0.0457 -0.0455 0.0911 -6.128 -6.099 12.227 -2.187 -2.176 4.363 -2.044 -2.035 4.079 5 C 13 0.4199 0.8591 0.2927 0.0553 -0.3461 0.9366 0.9059 -0.3771 -0.1928 -0.0315 1.0E-4 0.0314 -1.214 0.003 1.21 -0.433 0.001 0.432 -0.405 0.001 0.404 6 N 14 0.3671 -0.2337 0.9003 -0.3941 0.8377 0.3782 0.8426 0.4936 -0.2154 -0.0078 4.0E-4 0.0074 -4.172 0.232 3.939 -1.489 0.083 1.406 -1.392 0.077 1.314 7 H 1 -0.2786 0.5563 0.7829 0.522 -0.5966 0.6097 0.8062 0.5785 -0.1242 -0.0018 -1.0E-4 0.0019 -0.977 -0.036 1.013 -0.349 -0.013 0.361 -0.326 -0.012 0.338 8 H 1 0.7366 -0.6053 0.3018 -0.1091 0.3341 0.9362 0.6675 0.7225 -0.1801 -0.0024 -4.0E-4 0.0028 -1.255 -0.236 1.491 -0.448 -0.084 0.532 -0.418 -0.079 0.497 9 H 1 0.9849 0.0448 0.1674 0.0074 0.9543 -0.2987 -0.1732 0.2954 0.9396 -0.0066 0.0013 0.0053 -3.501 0.677 2.824 -1.249 0.242 1.008 -1.168 0.226 0.942 10 H 1 0.2441 0.7565 0.6067 -0.318 -0.5286 0.7871 0.9161 -0.385 0.1115 -0.0623 -0.0422 0.1045 -6.699 -4.539 11.238 -2.39 -1.62 4.01 -2.234 -1.514 3.748 11 I 127 -0.0147 0.9364 0.3505 0.9796 0.0838 -0.1828 0.2006 -0.3406 0.9185 -0.0558 -0.0075 0.0633 -7.488 -1.012 8.499 -2.672 -0.361 3.033 -2.498 -0.337 2.835 12 C 13 -0.3609 -0.2078 0.9092 -0.1104 0.9775 0.1796 0.926 0.0356 0.3757 -0.3188 -0.2301 0.5489 -42.78 -30.879 73.659 -15.265 -11.018 26.283 -14.27 -10.3 24.57 13 C 13 -0.0149 0.9908 0.1344 0.6157 -0.0968 0.782 0.7878 0.0944 -0.6086 -0.057 -0.0059 0.0629 -7.655 -0.786 8.44 -2.731 -0.28 3.012 -2.553 -0.262 2.815 14 C 13 -0.3327 -0.2348 0.9133 -0.3168 0.94 0.1262 0.8882 0.2474 0.3871 -0.0182 0.003 0.0153 -2.448 0.396 2.051 -0.873 0.141 0.732 -0.816 0.132 0.684 15 C 13 -0.1152 0.9736 0.197 -0.3535 -0.2255 0.9078 0.9283 0.0349 0.3702 -0.0287 0.0098 0.0189 -3.853 1.322 2.531 -1.375 0.472 0.903 -1.285 0.441 0.844 16 C 13 -0.4081 -0.1923 0.8924 -0.3482 0.9365 0.0426 0.8439 0.2933 0.4492 -0.0189 0.0022 0.0167 -2.536 0.297 2.24 -0.905 0.106 0.799 -0.846 0.099 0.747 17 C 13 -0.6425 0.7473 0.1696 0.764 0.6074 0.2175 -0.0595 -0.2693 0.9612 -0.0067 -0.0054 0.012 -3.559 -2.859 6.419 -1.27 -1.02 2.29 -1.187 -0.954 2.141 18 H 1 -0.536 0.7921 -0.292 0.5285 0.5846 0.6156 -0.6583 -0.1756 0.7319 -0.0066 -0.005 0.0116 -3.497 -2.68 6.177 -1.248 -0.956 2.204 -1.166 -0.894 2.06 19 H 1 0.3445 0.1251 0.9304 -0.1788 0.9817 -0.0658 0.9216 0.1436 -0.3606 -0.0027 -0.0022 0.0049 -1.432 -1.17 2.601 -0.511 -0.417 0.928 -0.478 -0.39 0.868 20 H 1 0.0561 0.9593 0.2769 -0.3645 -0.2385 0.9001 0.9295 -0.1514 0.3363 -0.0018 5.0E-4 0.0013 -0.942 0.273 0.67 -0.336 0.097 0.239 -0.314 0.091 0.223 21 H 1 0.4888 0.8696 -0.0703 0.7691 -0.4676 -0.4358 0.4118 -0.1589 0.8973 -0.0025 -0.0024 0.005 -1.359 -1.306 2.666 -0.485 -0.466 0.951 -0.453 -0.436 0.889 22 H 1 0.959 0.0506 0.2789 -0.2459 -0.3409 0.9073 -0.141 0.9387 0.3145 -0.0315 -0.028 0.0595 -4.227 -3.757 7.984 -1.508 -1.341 2.849 -1.41 -1.253 2.663 23 C 13 -0.2906 -0.4532 0.8427 0.9338 0.0578 0.353 -0.2087 0.8895 0.4064 -0.0067 -0.0039 0.0106 -0.9 -0.527 1.427 -0.321 -0.188 0.509 -0.3 -0.176 0.476 24 C 13 0.3179 -0.5284 0.7872 0.9258 0.3521 -0.1375 -0.2045 0.7725 0.6011 -0.0038 -0.0013 0.0051 -0.507 -0.18 0.687 -0.181 -0.064 0.245 -0.169 -0.06 0.229 25 C 13 0.9527 0.1362 0.2718 -0.1765 0.9757 0.1298 -0.2475 -0.1717 0.9536 -0.0042 -6.0E-4 0.0047 -2.216 -0.299 2.515 -0.791 -0.107 0.897 -0.739 -0.1 0.839 26 H 1 -0.4207 -0.5972 0.6829 0.2734 0.6342 0.7232 0.865 -0.491 0.1036 -0.0018 -7.0E-4 0.0024 -0.934 -0.366 1.3 -0.333 -0.13 0.464 -0.312 -0.122 0.434 27 H 1 0.4239 -0.5063 0.751 0.3062 0.8605 0.4072 0.8524 -0.0573 -0.5198 -0.0024 2.0E-4 0.0021 -1.255 0.113 1.142 -0.448 0.04 0.407 -0.419 0.038 0.381 28 H 1 0.0574 -0.4909 0.8693 0.9642 0.2529 0.0792 -0.2588 0.8337 0.4879 -0.0344 -0.0292 0.0636 -5.886 -4.999 10.885 -2.1 -1.784 3.884 -1.963 -1.668 3.631 29 B 11 -0.2422 0.9288 0.2806 0.3595 -0.1827 0.9151 0.9012 0.3225 -0.2897 -0.0446 0.0181 0.0265 -1.721 0.697 1.024 -0.614 0.249 0.365 -0.574 0.233 0.341 30 N 14 0.3839 0.2744 0.8817 -0.101 0.9616 -0.2553 0.9178 -0.009 -0.3969 -0.0049 0.0015 0.0034 -0.19 0.057 0.133 -0.068 0.02 0.047 -0.063 0.019 0.044 31 N 14 0.0912 0.9655 -0.2438 0.3779 0.193 0.9055 0.9214 -0.1747 -0.3472 -0.0013 -9.0E-4 0.0022 -0.675 -0.494 1.169 -0.241 -0.176 0.417 -0.225 -0.165 0.39 32 H 1 PT14927.300S 2024-06-26T12:44:19.000 -14.51570 -14.40697 -14.40556 -10.35830 -10.35718 -10.33965 -10.33930 -10.33657 -10.32530 -10.32293 -10.30373 -10.28480 -10.28462 -10.28436 -10.28215 -10.27823 -10.27781 -6.91639 -6.88411 -4.93225 -4.92768 -4.92494 -1.96689 -1.96618 -1.96393 -1.96008 -1.95979 -1.10759 -1.02819 -0.97644 -0.94732 -0.94267 -0.89942 -0.85186 -0.83579 -0.83229 -0.76997 -0.76752 -0.74417 -0.70119 -0.70024 -0.68648 -0.67138 -0.65047 -0.60926 -0.59502 -0.59326 -0.58169 -0.55674 -0.55433 -0.55189 -0.53847 -0.53621 -0.52634 -0.52503 -0.50099 -0.49766 -0.49021 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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)|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) GINC-NODO02 NSF 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1028.7949241 S2=0.770545 S2-1=0. S2A=0.750297 RMSD=5.393e-09 Dipole=0.1776848,1.7206806,0.5794825 Quadrupole=8.0245743,-5.6629669,-2.3616074,8.5558103,-4.6164634,-5.5930306 PG=C01 [X(C14H14B1I1N3)] 0 -0.1451271527 1.9856540861 -1.1768989292 0 1.003353726 2.6587491331 -1.5281956255 0 2.0756200805 2.7142262874 -0.6272022909 0 1.9380934304 2.0984226675 0.6131975935 0 0.7649730229 1.4286498938 0.9131436261 0 -0.2586859239 1.3682042957 0.0278273196 0 2.9976922525 3.2338875192 -0.89254498 0 1.060632586 3.1360163205 -2.5067788083 0 2.7417182671 2.1093297804 1.349173322 0 0.582639703 0.9239439573 1.8603483061 0 -0.8239371136 -1.6805986453 -1.0493491526 0 1.6390703901 -1.5788338559 1.23860049 0 1.4120209901 -1.3379244008 -0.1095205838 0 2.4371990483 -0.9603651903 -0.9646388583 0 3.7243080837 -0.7873949427 -0.447552636 0 3.9693241948 -1.0074440797 0.9091426106 0 2.9294946231 -1.4094136423 1.7498817758 0 0.8128470537 -1.8585481617 1.8989620669 0 2.2422659122 -0.7845457327 -2.0270661944 0 4.5399889015 -0.4788023324 -1.107578131 0 4.9765620365 -0.8745824012 1.3111628698 0 3.1225967262 -1.5859749386 2.8116859023 0 -2.6807161341 -0.4325536924 2.0850489788 0 -3.7779144923 0.3990842501 -0.004973902 0 -3.8889072404 -0.5202544829 1.187070726 0 -2.8098032913 -0.802195591 3.1175761207 0 -4.7226044924 0.6418796005 -0.5233189837 0 -3.9660526039 -1.561139409 0.8144183431 0 -1.4817767022 0.5081363587 0.3288908994 0 -1.5540473444 0.0233991885 1.7150359904 0 -2.685114268 0.8899010043 -0.4250360038 0 -4.8210016589 -0.3401371427 1.7473802609 0 -1.0203516405 1.8968075284 -1.8210864023