Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 61 62 308 (5D, 7F) def2SVP 87 87 C1[X(C10H14BN4O2)] C1[X(C10H14BN4O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 218.9436 0 2 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.4346,.9869,-.5213;-1.4801,1.3277,.3723;-.5758,.2553,1.0021;-1.0744,-1.1648,.7563;-1.9884,-1.3529,-.1237;-2.6797,-.3113,-.8641;.9353,.2053,.32;1.8475,1.1179,-.0499;3.0124,.5098,-.4866;2.8017,-.8291,-.3761;1.5247,-.9754,.1171;-3.0329,1.8006,-.9486;-1.538,2.2634,.7495;-2.3126,-2.391,-.3334;-3.4545,-.56,-1.5892;1.6726,2.114,-.0179;3.8751,1.0683,-.8357;3.4491,-1.6683,-.6091;.9624,-1.8084,.32;-.5619,.7481,3.4124;-1.604,.4381,3.5085;.1988,-.0263,3.5334;-.2202,2.0676,3.4541;.8246,2.3777,3.3832;-1.1896,3.1252,3.1888;-2.3989,2.9095,3.7189;-.9555,4.0975,2.4844;-3.425,3.8084,3.3435;-3.6241,3.7437,2.2628;-4.317,3.5075,3.9046;-3.1534,4.845,3.5884; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=79_COOME_TS.log chk=79_COOME_TS.chk Mem=24000MB NProc=12 #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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 13 13 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 25 27 21 22 23 24 25 26 27 28 29 30 31 1.3512 1.3648 1.0967 1.5377 1.0105 1.5251 1.6587 2.4602 1.2826 1.4529 1.1076 1.09 1.3423 1.3351 1.3848 1.0118 1.3599 1.0854 1.3767 1.0852 1.0253 2.6104 2.591 1.0914 1.0923 1.3637 1.0922 1.459 1.3379 1.2232 1.4149 1.1007 1.096 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 2 2 3 3 3 21 21 22 20 20 24 13 13 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 20 20 20 20 20 20 23 23 23 25 25 25 25 25 26 28 28 28 28 28 28 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 25 27 21 22 23 22 23 23 24 25 25 23 26 26 27 27 28 29 30 31 30 31 31 122.2004 117.123 120.6572 120.6874 116.1017 121.7761 113.0278 112.8566 105.358 101.744 110.2549 113.8147 118.6868 125.7013 118.416 115.8622 117.9351 120.7817 120.9068 135.3896 119.4261 105.0377 111.0975 122.9022 125.9926 106.0471 122.9638 130.9886 106.1073 130.6525 123.2398 111.7102 116.5126 131.7485 130.3063 153.1923 91.3771 88.3057 103.0143 116.9874 120.7579 120.5384 120.8313 121.963 114.7046 91.1043 101.3254 114.3048 123.6244 121.9604 116.6071 110.7563 106.2552 111.1533 109.833 108.5912 110.2417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 12 12 2 2 12 12 1 1 1 13 13 13 1 1 3 3 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 2 2 3 3 21 21 22 22 20 20 20 24 24 24 13 23 27 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 13 13 13 13 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 25 25 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 28 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 25 27 25 27 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 23 26 24 25 24 25 24 25 13 26 27 13 26 27 28 28 28 29 30 31 2.7694 -163.7998 -178.8265 14.6043 7.0873 -179.8934 -171.2615 1.7578 -12.7084 102.0742 -133.1624 153.0885 -92.1289 32.6344 138.2551 163.1134 -28.1554 -3.2971 13.328 -107.9671 130.9477 44.2011 -140.9503 165.6151 -19.5363 -75.8128 99.0357 69.7486 -173.2885 -52.2975 -52.511 64.4518 -174.5572 -166.0903 -49.1274 71.8636 -4.6309 177.0902 -6.3227 -179.3329 171.9951 -1.015 175.373 -5.5868 0.0178 179.058 -176.1893 5.5302 0.0671 -178.2135 -0.0944 179.6866 -179.0984 0.6825 0.1282 179.9175 -179.6283 0.161 -0.126 177.8115 -179.9349 -1.9973 30.9506 -84.118 -81.979 79.1285 178.4508 -20.4417 13.8248 174.9323 -62.4981 40.4592 -135.7816 99.6808 -157.3619 26.3972 -75.2667 -171.6984 4.6123 63.3713 -177.3906 -57.4405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 325 A 308 A 523 325 1162.9365715775 31 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 36 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00824 0.00133 0.00220 0.00287 0.00669 0.00760 0.00774 0.00989 0.01030 0.01092 0.01169 0.01264 0.01382 0.01685 0.01782 0.02009 0.02119 0.02223 0.02590 0.02957 0.03012 0.03267 0.03463 0.03564 0.03994 0.04416 0.04647 0.05127 0.05602 0.05636 0.06262 0.08221 0.08473 0.08677 0.09181 0.09441 0.10292 0.10415 0.10505 0.10856 0.11322 0.11831 0.12777 0.13352 0.13656 0.14156 0.16127 0.17380 0.18890 0.19174 0.20000 0.20881 0.21925 0.23795 0.24428 0.24863 0.26747 0.28988 0.32241 0.33164 0.34018 0.34489 0.35241 0.35442 0.35461 0.35860 0.36425 0.36521 0.36562 0.37008 0.37041 0.38420 0.38527 0.40199 0.42878 0.43772 0.44485 0.45458 0.46892 0.49732 0.50021 0.51055 0.53294 0.53595 0.60267 0.68423 0.78569 9.564059565e-09 -2.87060204e-08 Linear search 1 2 0.00025675 0.00000006 0.00000003 0.00000001 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 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 D82 2.56168 2.58134 2.06615 2.76862 1.91330 2.72290 2.95078 4.60033 2.44907 2.72593 2.08395 2.05940 2.54716 2.54796 2.60522 1.96893 2.57251 2.05076 2.60016 2.05059 1.91873 4.92090 5.04930 2.06586 2.06501 2.61601 2.06575 2.70878 2.55251 2.34918 2.66059 2.08576 2.07254 2.07840 2.10854 2.04909 2.12536 2.06590 2.05330 2.15620 2.06599 2.08992 1.69896 2.04377 1.77029 1.62626 2.04190 2.16583 2.07257 2.04457 2.06732 2.10171 2.11101 2.28710 2.14568 1.84827 1.92035 2.15661 2.19358 1.86953 2.13442 2.27922 1.85423 2.28371 2.14523 1.93219 2.10248 2.24787 1.80767 2.21689 1.46022 1.81137 1.73970 2.02658 2.10590 2.09710 2.07933 2.14625 1.99070 1.82368 1.44236 2.01568 2.16490 2.10002 2.03784 1.95117 1.85768 1.94787 1.90964 1.87742 1.92023 -0.16054 3.11002 3.00184 -0.01078 -0.07015 -3.12744 3.04973 -0.00756 0.34430 3.04620 -1.52773 -2.93442 -0.23251 1.47674 1.87340 2.14356 -1.13199 -0.86183 -0.28639 -2.99987 1.54474 0.53495 -2.68721 -3.04087 0.02015 -1.21598 1.84504 0.87570 2.88962 -1.22047 -1.23597 0.77796 2.95105 2.97953 -1.28973 0.88336 0.05508 -3.10951 0.13095 -3.09542 -2.98798 0.06884 3.05246 0.07269 -0.01884 -2.99861 -3.06041 0.04606 0.01803 3.12450 0.01283 -3.12357 2.98838 -0.14802 -0.00149 3.13402 3.13433 -0.01334 -0.01037 -3.11311 3.13670 0.03396 0.51577 -1.48276 -1.63725 1.09639 3.10419 -0.44536 0.32182 3.05546 -0.78392 0.76352 -2.30075 1.96842 -2.76732 0.45159 -1.25145 -3.04191 0.02547 1.09067 -3.10825 -1.01297 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 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2.54801 2.60523 1.96888 2.57251 2.05076 2.60016 2.05059 1.91872 4.92159 5.05062 2.06586 2.06500 2.61593 2.06574 2.70880 2.55252 2.34912 2.66059 2.08576 2.07254 2.07839 2.10855 2.04907 2.12537 2.06593 2.05317 2.15628 2.06598 2.09016 1.69888 2.04379 1.77012 1.62595 2.04199 2.16580 2.07258 2.04459 2.06730 2.10173 2.11102 2.28715 2.14565 1.84824 1.92036 2.15669 2.19347 1.86953 2.13442 2.27922 1.85424 2.28371 2.14522 1.93220 2.10249 2.24786 1.80781 2.21687 1.46007 1.81126 1.73970 2.02659 2.10589 2.09719 2.07937 2.14626 1.99068 1.82365 1.44204 2.01568 2.16493 2.09999 2.03782 1.95116 1.85768 1.94787 1.90963 1.87742 1.92025 -0.16042 3.11029 3.00193 -0.01054 -0.07009 -3.12740 3.04983 -0.00748 0.34403 3.04655 -1.52774 -2.93485 -0.23234 1.47656 1.87344 2.14365 -1.13179 -0.86158 -0.28619 -3.00033 1.54473 0.53473 -2.68751 -3.04049 0.02045 -1.21596 1.84499 0.87551 2.88941 -1.22063 -1.23607 0.77783 2.95097 2.97952 -1.28977 0.88338 0.05507 -3.10950 0.13083 -3.09552 -2.98813 0.06871 3.05239 0.07273 -0.01884 -2.99851 -3.06035 0.04606 0.01803 3.12443 0.01283 -3.12358 2.98829 -0.14812 -0.00149 3.13401 3.13434 -0.01335 -0.01037 -3.11304 3.13671 0.03404 0.51545 -1.48300 -1.63726 1.09646 3.10436 -0.44511 0.32172 3.05544 -0.78387 0.76319 -2.30109 1.96856 -2.76757 0.45134 -1.25176 -3.04205 0.02533 1.09115 -3.10778 -1.01248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.001037 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.571800e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 13 13 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 25 27 21 22 23 24 25 26 27 28 29 30 31 1.3556 1.366 1.0934 1.4651 1.0125 1.4409 1.5615 2.4344 1.296 1.4425 1.1028 1.0898 1.3479 1.3483 1.3786 1.0419 1.3613 1.0852 1.3759 1.0851 1.0153 2.604 2.672 1.0932 1.0928 1.3843 1.0931 1.4334 1.3507 1.2431 1.4079 1.1037 1.0967 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 2 2 3 3 3 21 21 22 20 20 24 13 13 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 20 20 20 20 20 20 23 23 23 25 25 25 25 25 26 28 28 28 28 28 28 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 25 27 21 22 23 22 23 23 24 25 25 23 26 26 27 27 28 29 30 31 30 31 31 120.8104 117.404 121.7744 118.3675 117.6454 123.541 118.3725 119.7436 97.3433 117.0994 101.4303 93.178 116.9923 124.0927 118.7496 117.1453 118.4486 120.4191 120.9522 131.0414 122.9382 105.898 110.0281 123.5645 125.6826 107.1163 122.2934 130.5894 106.2395 130.8472 122.9124 110.7065 120.4633 128.7937 103.5721 127.0185 83.6643 103.7836 99.6775 116.1145 120.6594 120.1548 119.1367 122.9711 114.0587 104.4889 82.6413 115.4901 124.0394 120.322 116.7594 111.7937 106.4374 111.6045 109.4143 107.5683 110.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 12 12 2 2 12 12 1 1 1 13 13 13 1 1 3 3 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 2 2 3 3 21 21 22 22 20 20 20 24 24 24 13 23 27 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 13 13 13 13 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 25 25 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 25 27 25 27 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 23 26 24 25 24 25 24 25 13 26 27 13 26 27 28 28 28 29 30 -9.1985 178.1909 171.9928 -0.6177 -4.0191 -179.1889 174.7368 -0.433 19.7267 174.5344 -87.5325 -168.1297 -13.322 84.6111 107.3379 122.8171 -64.8585 -49.3793 -16.4089 -171.8798 88.507 30.6504 -153.9658 -174.2292 1.1546 -69.6706 105.7132 50.174 165.5633 -69.9279 -70.8156 44.5736 169.0825 170.7146 -73.8962 50.6127 3.1558 -178.1621 7.5027 -177.3543 -171.1988 3.9441 174.8931 4.1649 -1.0797 -171.8079 -175.3485 2.6391 1.0329 179.0204 0.7353 -178.9675 171.2216 -8.4812 -0.0854 179.5663 179.5837 -0.7646 -0.5939 -178.3682 179.7199 1.9457 29.5515 -84.9559 -93.8076 62.8183 177.857 -25.5171 18.439 175.0649 -44.9152 43.7467 -131.8233 112.7822 -158.5559 25.8741 -71.7027 -174.2885 1.4591 62.4907 -178.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206881051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9436 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.4346,.9869,-.5213;-1.4801,1.3277,.3723;-.5758,.2553,1.002;-1.0744,-1.1648,.7563;-1.9884,-1.3529,-.1237;-2.6796,-.3113,-.8641;.9353,.2053,.32;1.8475,1.1179,-.0499;3.0124,.5098,-.4866;2.8017,-.8291,-.3761;1.5247,-.9754,.1171;-3.0329,1.8006,-.9486;-1.538,2.2634,.7495;-2.3126,-2.391,-.3334;-3.4545,-.56,-1.5892;1.6726,2.114,-.0179;3.8751,1.0683,-.8357;3.4491,-1.6683,-.6091;.9624,-1.8084,.32;-.562,.7481,3.4124;-1.604,.4381,3.5085;.1988,-.0263,3.5334;-.2202,2.0676,3.4541;.8246,2.3778,3.3832;-1.1896,3.1252,3.1888;-2.3989,2.9095,3.719;-.9555,4.0975,2.4844;-3.425,3.8084,3.3435;-3.6241,3.7437,2.2629;-4.317,3.5075,3.9046;-3.1534,4.845,3.5884; 0.000000 1.351157 0.000000 2.512108 1.537665 0.000000 2.848197 2.554410 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7.919871 4.753803 4.226452 5.814915 4.368518 5.284498 3.241813 2.014686 3.690744 1.096740 1.796054 0.000000 4.830427 4.464076 5.443072 6.686506 6.871273 6.045112 5.794577 5.295435 6.453259 7.475362 7.104550 4.407741 3.734746 7.915427 6.592701 4.320206 6.616563 8.533319 7.797451 4.894097 4.761019 5.944302 4.025799 4.654467 2.656320 2.081393 2.582937 1.099841 1.777840 1.799570 0.000000 C10H14BN4O2(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 0 218.9436 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:1.8241,1.7344,-.8694;.8102,.8367,-.9325;-.3999,1.0972,-.1487;-.6515,2.4448,.2949;.3463,3.2711,.2614;1.6542,2.9392,-.2486;-1.6357,.1541,-.2952;-1.7168,-1.1604,-.5823;-3.0258,-1.5836,-.4917;-3.7754,-.4981,-.1554;-2.8986,.5569,-.0488;2.7676,1.4623,-1.3501;.9799,-.0295,-1.4283;.194,4.3017,.6232;2.4696,3.6614,-.2131;-.8851,-1.7775,-.6963;-3.3153,-2.6146,-.6676;-4.8433,-.3962,.0079;-3.0908,1.5203,.2081;.3337,.0385,1.9171;1.2265,.6525,1.7726;-.3814,.397,2.6616;.3163,-1.287,1.5182;-.5772,-1.8879,1.7066;1.1552,-1.7986,.4745;2.4402,-1.3833,.5054;.7476,-2.5092,-.4605;3.257,-1.7685,-.5748;2.8951,-1.3524,-1.5309;4.2586,-1.3756,-.362;3.2967,-2.8623,-.6826; 0.5859272 0.4797817 0.3091077 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 31 MxSgA2= 31. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 31 MxSgA2= 31. 1 0.7740 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9365 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 3.16D-14 1.04D-09 XBig12= 1.82D-01 1.59D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.16D-14 1.04D-09 XBig12= 1.91D-02 3.45D-02. 90 vectors produced by pass 2 Test12= 3.16D-14 1.04D-09 XBig12= 7.30D-04 6.39D-03. 90 vectors produced by pass 3 Test12= 3.16D-14 1.04D-09 XBig12= 1.96D-05 1.09D-03. 90 vectors produced by pass 4 Test12= 3.16D-14 1.04D-09 XBig12= 3.63D-07 9.36D-05. 90 vectors produced by pass 5 Test12= 3.16D-14 1.04D-09 XBig12= 3.99D-09 7.82D-06. 90 vectors produced by pass 6 Test12= 3.16D-14 1.04D-09 XBig12= 4.06D-11 5.05D-07. 71 vectors produced by pass 7 Test12= 3.16D-14 1.04D-09 XBig12= 3.52D-13 5.88D-08. 15 vectors produced by pass 8 Test12= 3.16D-14 1.04D-09 XBig12= 3.11D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 716 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 199.494 -15.500 181.179 -14.265 12.275 164.706 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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.00352 0.00399 0.20345 0.02937 0.02040 0.00137 0.02634 0.00945 0.00086 -0.00084 0.01416 0.00062 0.00087 -0.00097 -0.00025 -0.00056 -0.00021 0.00003 -0.00061 -0.03638 0.00297 0.00509 0.06433 -0.00414 -0.01872 0.00522 0.03502 0.00053 0.00042 0.00001 0.00043 3.95766 1.28901 291.82727 9.49018 22.93799 1.54289 29.61609 3.05377 0.96202 -0.94932 4.57378 2.76221 3.87827 -4.34140 -1.13929 -2.48452 -0.95011 0.11405 -2.71708 -40.90094 13.25361 22.75184 72.31480 -18.49620 -21.04747 -3.16699 -21.22770 0.59865 1.88490 0.03742 1.92083 1.41219 0.45995 104.13123 3.38633 8.18484 0.55054 10.56776 1.08966 0.34327 -0.33874 1.63204 0.98562 1.38386 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17 H 1 0.2193 -0.3058 0.9265 -0.2071 0.9134 0.3505 0.9534 0.2688 -0.1369 -0.0014 -9.0E-4 0.0023 -0.741 -0.461 1.202 -0.264 -0.164 0.429 -0.247 -0.154 0.401 18 H 1 0.0596 0.849 -0.5251 0.8796 0.204 0.4297 -0.4719 0.4875 0.7346 -0.0044 -6.0E-4 0.005 -2.36 -0.309 2.669 -0.842 -0.11 0.953 -0.787 -0.103 0.89 19 H 1 0.6852 -0.4078 0.6035 0.5702 0.8159 -0.0961 -0.4532 0.4099 0.7916 -0.0894 0.0335 0.0559 -12.002 4.496 7.506 -4.283 1.604 2.678 -4.004 1.5 2.504 20 C 13 0.4436 0.893 -0.0757 -0.5165 0.3238 0.7927 0.7324 -0.3126 0.6048 -0.0062 6.0E-4 0.0056 -3.312 0.335 2.977 -1.182 0.119 1.062 -1.105 0.112 0.993 21 H 1 0.6936 0.6556 -0.2985 -0.2885 0.6324 0.7189 0.6601 -0.4125 0.6278 -0.0072 -0.0021 0.0094 -3.857 -1.142 4.999 -1.376 -0.407 1.784 -1.287 -0.381 1.667 22 H 1 -0.3226 0.6559 0.6824 0.7176 0.6396 -0.2756 0.6172 -0.4008 0.6771 -0.2141 -0.2067 0.4208 -28.73 -27.743 56.472 -10.251 -9.899 20.151 -9.583 -9.254 18.837 23 C 13 -0.5978 0.1708 0.7833 0.7098 -0.3413 0.6161 0.3726 0.9243 0.0828 -0.0277 -0.0012 0.0289 -14.764 -0.632 15.396 -5.268 -0.226 5.494 -4.925 -0.211 5.136 24 H 1 0.462 0.8158 0.3478 -0.0879 -0.3482 0.9333 0.8825 -0.4618 -0.0891 -0.018 -0.0145 0.0325 -2.417 -1.941 4.358 -0.863 -0.693 1.555 -0.806 -0.647 1.454 25 C 13 -0.0262 0.3576 0.9335 0.8619 0.4811 -0.1601 -0.5063 0.8004 -0.3208 -0.0362 -0.0245 0.0607 2.617 1.775 -4.392 0.934 0.633 -1.567 0.873 0.592 -1.465 26 O 17 0.5653 0.7686 -0.2994 0.1494 0.2615 0.9536 0.8112 -0.5838 0.033 -0.1768 -0.164 0.3408 12.791 11.87 -24.661 4.564 4.236 -8.8 4.267 3.96 -8.226 27 O 17 0.169 0.0793 0.9824 -0.5745 0.8178 0.0328 0.8008 0.57 -0.1838 -0.0021 -0.0014 0.0035 -0.28 -0.188 0.468 -0.1 -0.067 0.167 -0.093 -0.063 0.156 28 C 13 0.2816 0.2193 0.9341 -0.6237 0.7817 0.0045 0.7292 0.5838 -0.3569 -0.0017 -0.0012 0.003 -0.931 -0.647 1.578 -0.332 -0.231 0.563 -0.311 -0.216 0.527 29 H 1 -0.0644 0.1744 0.9826 -0.5026 0.845 -0.1829 0.8621 0.5056 -0.0333 -0.0013 -0.001 0.0023 -0.683 -0.555 1.238 -0.244 -0.198 0.442 -0.228 -0.185 0.413 30 H 1 -2.07519226e+00 -6.32676559e-01 -8.93265746e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 7 5 7 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 -0.002566451 -0.002473265 0.001928474 0.008230200 -0.006153848 0.016885033 -0.007202695 -0.016745854 -0.036970278 0.012066024 0.018956544 0.010781355 -0.010227974 -0.000198094 -0.004124922 0.002437835 -0.002615694 0.002048810 -0.016582937 0.006992988 0.026962934 0.002981437 0.006367395 -0.001220641 -0.001604962 -0.000002865 0.000155827 -0.000865483 0.000028916 0.000187457 0.001254470 -0.009207187 -0.000031832 0.000878030 0.000107499 0.000915594 0.003687537 0.005533800 -0.001231006 0.000184268 0.000702372 0.000591441 0.000759002 -0.000141618 -0.000269357 0.000029991 0.000914000 0.000783528 -0.000261365 0.000106087 -0.000077537 -0.000224558 -0.000062905 -0.000113275 0.002203203 0.000371183 -0.000518821 0.004428807 -0.015463598 -0.019087806 -0.000605843 -0.000853637 -0.000460354 -0.001082813 -0.000320775 0.004636074 0.000120836 0.013672465 0.000986609 0.000227072 0.000489440 -0.001377717 0.009069383 0.005268650 -0.008113057 -0.006889833 -0.002195189 0.001843041 -0.001781015 -0.002350862 0.004838164 0.002045206 -0.001578733 0.000955886 -0.000383520 0.000621835 -0.000390029 -0.000260130 -0.000006468 -0.000088562 -0.000063721 0.000237418 -0.000425032 0.036970278 0.007493989 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7692 0.7637 0.7589 0.7607 0.7591 0.7585 0.7563 0.7581 0.7574 0.7572 0.7574 0.7569 0.7570 0.7573 0.7560 0.7573 0.7574 0.7573 0.7574 0.7582 0.7577 0.7573 0.7579 0.7572 0.7575 0.7577 0.7575 0.7575 0.7575 0.7577 0.7575 0.7574 0.7575 0.7575 open 1 1 1 -782.984973643665 -782.985008946971 -0.000035303307 -782.985011030084 -0.000002083112 -782.985011238401 -0.000000208317 -782.985011328399 -0.000000089997 -782.985011341828 -0.000000013430 -782.985011352796 -0.000000010968 -782.985011358508 -0.000000005712 -782.985011360968 -0.000000002460 -782.985011361536 -0.000000000568 -782.985011361565 -0.000000000029 -782.985011361567 -0.000000000003 -782.985011361585 -0.000000000018 -782.985011362 13 0.7575 7.751215879267e+02 -4.279420315798e+03 1.492816986484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145508608 LenY= 3145402542 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. 0.7575 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.00077 0.01652 0.02250 -0.00632 0.01462 -0.00063 -0.00099 0.00626 0.00308 -0.00428 0.01784 -0.00025 -0.00111 -0.00125 -0.00029 -0.00041 -0.00042 0.00008 -0.00097 0.00719 -0.00058 0.00032 0.02777 -0.00179 0.00219 0.01486 0.03745 -0.00095 0.00080 -0.00002 0.00096 0.86034 5.33706 32.26656 -2.04169 16.43117 -0.70640 -1.10986 2.02187 3.45909 -4.81506 5.76443 -1.10252 -4.95490 -5.58253 -1.29933 -1.85033 -1.85582 0.36619 -4.34608 8.08065 -2.60203 1.44533 31.22086 -8.00134 2.46093 -9.00535 -22.70269 -1.06510 3.58000 -0.10469 4.27386 0.30699 1.90440 11.51351 -0.72853 5.86305 -0.25206 -0.39603 0.72145 1.23429 -1.71813 2.05689 -0.39341 -1.76803 -1.99199 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-0.010849 -0.064752 -0.005098 0.069552 0.075828 0.271390 -0.002121 -0.001647 -0.001514 -0.000729 0.005797 0.094834 0.063811 -0.072221 0.067687 0.013887 0.056525 0.069274 0.024181 -0.011623 0.126097 -0.000721 0.003867 -0.001231 -0.001538 0.000344 -0.001243 -0.001528 -0.002524 0.084292 -0.000775 0.008120 0.096252 -0.005029 -0.025855 -0.009370 -0.157194 -0.000629 0.000546 -0.001242 -0.001182 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 -0.000969 -0.036532 -0.016036 0.001487 -0.011757 0.000120 0.002874 -0.001853 0.001307 0.001923 -0.004443 0.000419 -0.004034 -0.001538 0.002885 -0.004561 0.002277 0.000413 -0.004877 -0.036759 0.009197 -0.008494 -0.081704 0.011265 -0.060345 -0.032860 -0.194872 -0.000816 -0.000350 -0.000364 -0.002051 0.006209 0.078043 0.039434 -0.022704 0.037022 0.004377 -0.014355 0.015609 0.003944 -0.002334 0.017675 -0.002553 -0.002074 0.001391 0.000080 0.003723 0.001042 0.000061 0.000036 0.105738 0.003428 -0.004900 0.149563 -0.003908 0.027244 0.014379 0.064093 -0.003311 -0.002974 -0.001502 -0.001883 -0.010540 -0.086270 -0.055003 0.023435 -0.034012 -0.008405 -0.052514 -0.026368 -0.008796 0.001348 -0.041129 -0.000763 0.002443 0.002132 -0.000532 0.003531 0.000713 0.000058 0.002713 -0.054194 -0.006239 0.002435 -0.118575 -0.012355 -0.068199 -0.100962 -0.143737 0.000709 0.000152 -0.000032 0.001293 -0.4666 0.6539 0.5956 0.8361 0.5458 0.0557 0.2887 -0.524 0.8013 -0.0106 -0.0043 0.0149 -1.427 -0.575 2.003 -0.509 -0.205 0.715 -0.476 -0.192 0.668 1 C 13 -0.466 0.703 0.5373 0.8066 0.5871 -0.0687 0.3638 -0.4014 0.8406 -0.0857 -0.0841 0.1698 -3.306 -3.243 6.549 -1.18 -1.157 2.337 -1.103 -1.082 2.184 2 N 14 -0.2724 0.8354 0.4773 0.9158 0.3774 -0.1378 0.2953 -0.3996 0.8678 -0.055 -0.0476 0.1026 -9.411 -8.148 17.558 -3.358 -2.907 6.265 -3.139 -2.718 5.857 3 B 11 0.2034 -0.1809 0.9622 0.9674 0.1886 -0.1691 -0.1509 0.9653 0.2133 -0.0814 0.0315 0.0499 -3.14 1.217 1.924 -1.121 0.434 0.686 -1.048 0.406 0.642 4 N 14 0.956 0.1114 -0.2713 -0.0243 0.952 0.3052 0.2923 -0.2852 0.9128 -0.0488 -0.0414 0.0902 -6.551 -5.549 12.099 -2.337 -1.98 4.317 -2.185 -1.851 4.036 5 C 13 0.8071 -0.499 -0.3156 0.5706 0.7965 0.1999 0.1516 -0.3415 0.9276 -0.0106 -0.0071 0.0177 -1.421 -0.953 2.375 -0.507 -0.34 0.847 -0.474 -0.318 0.792 6 C 13 0.6147 0.6657 0.423 0.7809 -0.5892 -0.2075 -0.1111 -0.4578 0.8821 -0.047 -0.0386 0.0856 -6.307 -5.178 11.485 -2.25 -1.848 4.098 -2.104 -1.727 3.831 7 C 13 -0.5934 0.7597 0.266 0.7934 0.6077 0.0343 0.1356 -0.2314 0.9634 -0.0408 -0.037 0.0778 -1.575 -1.426 3.001 -0.562 -0.509 1.071 -0.525 -0.476 1.001 8 N 14 -0.5821 0.7797 0.2305 0.8079 0.5866 0.0561 0.0915 -0.2189 0.9715 -0.0155 -0.011 0.0265 -2.085 -1.476 3.561 -0.744 -0.527 1.271 -0.695 -0.492 1.188 9 C 13 0.1314 -0.094 0.9869 -0.4655 0.873 0.1452 0.8752 0.4785 -0.0709 -0.0121 0.004 0.0081 -1.619 0.533 1.086 -0.578 0.19 0.387 -0.54 0.178 0.362 10 C 13 0.1365 0.9721 0.1907 0.9865 -0.1158 -0.1159 0.0906 -0.204 0.9748 -0.0709 -0.0655 0.1363 -2.733 -2.525 5.259 -0.975 -0.901 1.876 -0.912 -0.842 1.754 11 N 14 0.4399 0.3689 0.8188 -0.3181 0.9166 -0.2421 0.8398 0.1539 -0.5206 -0.0024 -0.0012 0.0036 -1.3 -0.633 1.933 -0.464 -0.226 0.69 -0.434 -0.211 0.645 12 H 1 0.9664 0.2364 0.101 0.0533 -0.5686 0.8209 -0.2515 0.7879 0.5621 -0.0103 0.002 0.0082 -5.474 1.088 4.385 -1.953 0.388 1.565 -1.826 0.363 1.463 13 H 1 0.9471 0.144 -0.2867 0.3095 -0.1754 0.9346 -0.0842 0.9739 0.2107 -0.0069 -0.0012 0.0081 -3.679 -0.624 4.303 -1.313 -0.223 1.536 -1.227 -0.208 1.435 14 H 1 0.6956 -0.5774 -0.4274 0.3772 -0.2128 0.9014 0.6114 0.7882 -0.0698 -0.0024 -0.0014 0.0038 -1.273 -0.736 2.009 -0.454 -0.263 0.717 -0.425 -0.245 0.67 15 H 1 0.4517 0.7464 -0.4887 -0.1631 0.6076 0.7773 0.8771 -0.2714 0.3962 -0.0085 0.0023 0.0062 -4.53 1.239 3.29 -1.616 0.442 1.174 -1.511 0.413 1.098 16 H 1 0.7718 -0.3341 -0.5411 0.3631 -0.4669 0.8063 0.522 0.8188 0.239 -0.0023 -0.0012 0.0035 -1.222 -0.633 1.854 -0.436 -0.226 0.662 -0.407 -0.211 0.619 17 H 1 -0.0119 -0.0478 0.9988 -0.168 0.9847 0.0452 0.9857 0.1673 0.0198 -0.0015 -5.0E-4 0.002 -0.817 -0.26 1.077 -0.292 -0.093 0.384 -0.273 -0.087 0.359 18 H 1 0.7953 0.4522 -0.4038 0.4615 -0.0196 0.8869 -0.3931 0.8917 0.2243 -0.0056 -0.0026 0.0082 -3.006 -1.369 4.374 -1.072 -0.488 1.561 -1.003 -0.456 1.459 19 H 1 0.835 0.3866 -0.3915 -0.2092 0.8812 0.4239 0.5089 -0.2721 0.8167 -0.0877 -0.0805 0.1682 -11.768 -10.807 22.576 -4.199 -3.856 8.056 -3.926 -3.605 7.53 20 C 13 -0.4705 0.737 0.4853 0.3222 -0.3685 0.872 0.8215 0.5666 -0.0641 -0.0136 0.0031 0.0104 -7.242 1.669 5.573 -2.584 0.595 1.989 -2.416 0.557 1.859 21 H 1 0.4326 0.9016 -0.0033 0.6752 -0.3216 0.6639 -0.5975 0.2894 0.7478 -0.0149 0.002 0.013 -7.968 1.044 6.924 -2.843 0.373 2.471 -2.658 0.348 2.31 22 H 1 0.8 0.5509 -0.2378 -0.3225 0.729 0.6038 0.506 -0.4063 0.7609 -0.1322 -0.1268 0.259 -17.743 -17.017 34.759 -6.331 -6.072 12.403 -5.918 -5.676 11.594 23 C 13 -0.2098 0.7511 0.626 0.6169 -0.395 0.6807 0.7586 0.529 -0.3804 -0.0185 -0.0014 0.0199 -9.893 -0.747 10.64 -3.53 -0.267 3.797 -3.3 -0.249 3.549 24 H 1 0.8705 0.4606 0.1736 -0.3406 0.3088 0.8881 -0.3554 0.8321 -0.4257 -0.0702 -0.06 0.1302 -9.419 -8.054 17.473 -3.361 -2.874 6.235 -3.142 -2.686 5.828 25 C 13 0.5768 0.5248 0.6261 0.8006 -0.2109 -0.5608 -0.1622 0.8247 -0.5418 -0.0807 -0.0679 0.1486 5.843 4.911 -10.754 2.085 1.752 -3.837 1.949 1.638 -3.587 26 O 17 -0.4791 0.0683 0.8751 0.795 0.4564 0.3996 -0.3721 0.8871 -0.273 -0.2035 -0.1939 0.3974 14.725 14.028 -28.753 5.254 5.005 -10.26 4.912 4.679 -9.591 27 O 17 0.4412 -0.3653 0.8197 0.3122 0.9188 0.2414 0.8414 -0.1494 -0.5194 -0.0027 -0.0022 0.0049 -0.366 -0.297 0.663 -0.131 -0.106 0.236 -0.122 -0.099 0.221 28 C 13 0.6656 0.2294 0.7102 -0.1072 0.9711 -0.2133 0.7386 -0.0658 -0.671 -0.0022 -0.0016 0.0038 -1.17 -0.876 2.046 -0.417 -0.313 0.73 -0.39 -0.292 0.682 29 H 1 0.31 0.4579 0.8332 -0.0856 0.8863 -0.4552 0.9469 -0.0698 -0.314 -0.0018 -0.0015 0.0033 -0.97 -0.78 1.75 -0.346 -0.278 0.625 -0.324 -0.26 0.584 30 H 1 PT61823.500S 2024-09-24T18:47:11.000 -19.27990 -19.21998 -14.52485 -14.51351 -14.45874 -14.39340 -10.39464 -10.36968 -10.36096 -10.35755 -10.34707 -10.34539 -10.32727 -10.28230 -10.27596 -10.26614 -6.85218 -1.17796 -1.15607 -1.07841 -1.02890 -1.01652 -0.95621 -0.88303 -0.85824 -0.83492 -0.79403 -0.76246 -0.73621 -0.71060 -0.70051 -0.69133 -0.65422 -0.63826 -0.62311 -0.60057 -0.57400 -0.56839 -0.56325 -0.55880 -0.55017 -0.54603 -0.54044 -0.53756 -0.50732 -0.50530 -0.48994 -0.48142 -0.47454 -0.46022 -0.44550 -0.43072 -0.42268 -0.41814 -0.39323 -0.37678 -0.37512 -0.34958 -0.32968 -0.31249 -0.29880 -0.16924 0.04102 0.04669 0.08392 0.12082 0.12126 0.13513 0.15137 0.16924 0.17446 0.17848 0.18558 0.19273 0.20490 0.20884 0.21803 0.22472 0.23261 0.24370 0.24861 0.25782 0.26203 0.27532 0.28281 0.29530 0.31141 0.31418 0.33477 0.36471 0.36809 0.37587 0.39838 0.41394 0.42322 0.43400 0.43725 0.43881 0.45485 0.47674 0.49516 0.50522 0.51869 0.53016 0.53089 0.54066 0.54639 0.55500 0.55732 0.57065 0.57325 0.58089 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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)|Beta|Orbitals: 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UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9436 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-3.0232,.8606,.1633;-1.7117,1.1976,.2264;-.7257,.128,.4007;-1.1125,-1.2202,.0707;-2.3815,-1.4565,-.0447;-3.4058,-.4475,.0719;.7985,.4635,.3494;1.4713,1.579,.6958;2.8285,1.3669,.5794;2.9981,.0918,.1338;1.736,-.4377,-.0067;-3.7528,1.6749,.1683;-1.4811,2.1827,.265;-2.7115,-2.4852,-.2662;-4.4614,-.7105,.0082;1.0214,2.4104,1.1338;3.558,2.1319,.8252;3.9004,-.4663,-.0941;1.4671,-1.373,-.2965;-.7671,.06,2.8337;-1.8499,.0055,2.6931;-.2657,-.88,3.0765;-.1512,1.2684,3.1108;.9283,1.2888,3.2819;-.7059,2.533,2.7261;-2.0318,2.6756,2.9405;-.0624,3.4301,2.1547;-2.6282,3.857,2.4601;-2.5547,3.9359,1.3617;-3.6843,3.8126,2.7525;-2.1559,4.7526,2.8896; 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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "79_COOME_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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 13 13 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 25 27 21 22 23 24 25 26 27 28 29 30 31 1.3556 1.366 1.0934 1.4651 1.0125 1.4409 1.5615 2.4344 1.296 1.4425 1.1028 1.0898 1.3479 1.3483 1.3786 1.0419 1.3613 1.0852 1.3759 1.0851 1.0153 2.604 2.672 1.0932 1.0928 1.3843 1.0931 1.4334 1.3507 1.2431 1.4079 1.1037 1.0967 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 2 2 3 3 3 21 21 22 20 20 24 13 13 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 12 12 2 2 12 12 1 1 1 13 13 13 1 1 3 3 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 2 2 3 3 21 21 22 22 20 20 20 24 24 24 13 23 27 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 13 13 13 13 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 25 25 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 28 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 25 27 25 27 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 23 26 24 25 24 25 24 25 13 26 27 13 26 27 28 28 28 29 30 31 -9.1985 178.1909 171.9928 -0.6177 -4.0191 -179.1889 174.7368 -0.433 19.7267 174.5344 -87.5325 -168.1297 -13.322 84.6111 107.3379 122.8171 -64.8585 -49.3793 -16.4089 -171.8798 88.507 30.6504 -153.9658 -174.2292 1.1546 -69.6706 105.7132 50.174 165.5633 -69.9279 -70.8156 44.5736 169.0825 170.7146 -73.8962 50.6127 3.1558 -178.1621 7.5027 -177.3543 -171.1988 3.9441 174.8931 4.1649 -1.0797 -171.8079 -175.3485 2.6391 1.0329 179.0204 0.7353 -178.9675 171.2216 -8.4812 -0.0854 179.5663 179.5837 -0.7646 -0.5939 -178.3682 179.7199 1.9457 29.5515 -84.9559 -93.8076 62.8183 177.857 -25.5171 18.439 175.0649 -44.9152 43.7467 -131.8233 112.7822 -158.5559 25.8741 -71.7027 -174.2885 1.4591 62.4907 -178.0897 -58.039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00566 0.00147 0.00241 0.00322 0.00680 0.00736 0.00817 0.00976 0.01135 0.01219 0.01249 0.01265 0.01468 0.01509 0.01786 0.01850 0.01946 0.02177 0.02278 0.02620 0.02835 0.03065 0.03315 0.03541 0.03729 0.04364 0.04429 0.05073 0.05441 0.05541 0.06366 0.08201 0.08505 0.08690 0.09414 0.09964 0.10544 0.10621 0.10740 0.10855 0.11376 0.11777 0.12729 0.13359 0.13870 0.14995 0.17515 0.18439 0.18807 0.19078 0.20647 0.21927 0.23937 0.24949 0.25560 0.25981 0.26238 0.30930 0.32910 0.33338 0.33664 0.34414 0.35274 0.35589 0.36042 0.36252 0.36348 0.36433 0.36586 0.37122 0.37342 0.38458 0.38558 0.39991 0.41609 0.43777 0.44528 0.45624 0.47330 0.47574 0.48639 0.49138 0.50001 0.53583 0.58352 0.64052 0.70388 R8 D23 D22 D13 D68 1 -0.69957 0.21152 0.20311 -0.19741 -0.19334 D20 D10 A37 A12 D9 Angle between quadratic step and forces= 79.37 degrees. 1 2 0.00020631 0.00000004 0.00000002 0.00000001 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 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 D82 2.56168 2.58134 2.06615 2.76862 1.91330 2.72290 2.95078 4.60033 2.44907 2.72593 2.08395 2.05940 2.54716 2.54796 2.60522 1.96893 2.57251 2.05076 2.60016 2.05059 1.91873 4.92090 5.04930 2.06586 2.06501 2.61601 2.06575 2.70878 2.55251 2.34918 2.66059 2.08576 2.07254 2.07840 2.10854 2.04909 2.12536 2.06590 2.05330 2.15620 2.06599 2.08992 1.69896 2.04377 1.77029 1.62626 2.04190 2.16583 2.07257 2.04457 2.06732 2.10171 2.11101 2.28710 2.14568 1.84827 1.92035 2.15661 2.19358 1.86953 2.13442 2.27922 1.85423 2.28371 2.14523 1.93219 2.10248 2.24787 1.80767 2.21689 1.46022 1.81137 1.73970 2.02658 2.10590 2.09710 2.07933 2.14625 1.99070 1.82368 1.44236 2.01568 2.16490 2.10002 2.03784 1.95117 1.85768 1.94787 1.90964 1.87742 1.92023 -0.16054 3.11002 3.00184 -0.01078 -0.07015 -3.12744 3.04973 -0.00756 0.34430 3.04620 -1.52773 -2.93442 -0.23251 1.47674 1.87340 2.14356 -1.13199 -0.86183 -0.28639 -2.99987 1.54474 0.53495 -2.68721 -3.04087 0.02015 -1.21598 1.84504 0.87570 2.88962 -1.22047 -1.23597 0.77796 2.95105 2.97953 -1.28973 0.88336 0.05508 -3.10951 0.13095 -3.09542 -2.98798 0.06884 3.05246 0.07269 -0.01884 -2.99861 -3.06041 0.04606 0.01803 3.12450 0.01283 -3.12357 2.98838 -0.14802 -0.00149 3.13402 3.13433 -0.01334 -0.01037 -3.11311 3.13670 0.03396 0.51577 -1.48276 -1.63725 1.09639 3.10419 -0.44536 0.32182 3.05546 -0.78392 0.76352 -2.30075 1.96842 -2.76732 0.45159 -1.25145 -3.04191 0.02547 1.09067 -3.10825 -1.01297 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00016 -0.00020 -0.00010 -0.00009 -0.00014 -0.00003 -0.00002 -0.00007 0.00004 0.00001 0.00001 -0.00007 -0.00008 -0.00008 -0.00009 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00005 0.00000 0.00001 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00002 0.00005 -0.00017 -0.00013 -0.00000 0.00001 0.00011 0.00012 -0.00001 -0.00000 0.00010 -0.00011 -0.00016 0.00012 -0.00009 -0.00014 -0.00022 -0.00011 -0.00006 0.00050 0.00048 0.00050 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00006 -0.00009 0.00059 -0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00005 0.00002 -0.00010 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00036 0.00079 -0.00001 -0.00000 -0.00009 -0.00000 0.00006 -0.00001 -0.00011 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00020 -0.00012 0.00002 -0.00013 -0.00025 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00004 0.00001 0.00006 -0.00007 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00002 -0.00014 -0.00008 0.00008 -0.00001 -0.00004 0.00009 0.00005 -0.00003 -0.00001 -0.00002 -0.00018 -0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00013 0.00025 0.00009 0.00020 -0.00000 0.00001 0.00005 0.00006 -0.00020 0.00035 0.00003 -0.00033 0.00022 -0.00010 -0.00008 -0.00007 0.00004 0.00005 0.00012 -0.00046 -0.00010 -0.00022 -0.00021 0.00032 0.00033 0.00004 0.00005 -0.00016 -0.00020 -0.00010 -0.00009 -0.00014 -0.00003 -0.00002 -0.00007 0.00004 0.00001 0.00001 -0.00007 -0.00008 -0.00008 -0.00009 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00005 0.00000 0.00001 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00002 0.00005 -0.00017 -0.00013 -0.00000 0.00001 0.00011 0.00012 -0.00001 -0.00000 0.00010 -0.00011 -0.00016 0.00012 -0.00009 -0.00014 -0.00022 -0.00011 -0.00006 0.00050 0.00048 0.00050 2.56170 2.58133 2.06614 2.76861 1.91331 2.72284 2.95069 4.60091 2.44907 2.72594 2.08395 2.05940 2.54722 2.54801 2.60523 1.96883 2.57250 2.05076 2.60016 2.05059 1.91872 4.92126 5.05009 2.06586 2.06501 2.61592 2.06575 2.70883 2.55250 2.34907 2.66060 2.08576 2.07254 2.07839 2.10855 2.04908 2.12537 2.06592 2.05325 2.15621 2.06600 2.09012 1.69884 2.04379 1.77016 1.62602 2.04195 2.16581 2.07258 2.04459 2.06731 2.10172 2.11101 2.28714 2.14568 1.84823 1.92036 2.15667 2.19351 1.86953 2.13442 2.27922 1.85425 2.28370 2.14522 1.93220 2.10248 2.24786 1.80779 2.21691 1.46008 1.81128 1.73978 2.02657 2.10587 2.09719 2.07937 2.14622 1.99069 1.82365 1.44218 2.01568 2.16492 2.10000 2.03784 1.95116 1.85768 1.94786 1.90963 1.87743 1.92025 -0.16041 3.11027 3.00193 -0.01058 -0.07015 -3.12743 3.04978 -0.00750 0.34410 3.04655 -1.52770 -2.93475 -0.23229 1.47664 1.87332 2.14349 -1.13195 -0.86178 -0.28627 -3.00033 1.54463 0.53473 -2.68742 -3.04055 0.02048 -1.21594 1.84509 0.87554 2.88942 -1.22057 -1.23606 0.77782 2.95101 2.97951 -1.28980 0.88339 0.05509 -3.10950 0.13087 -3.09550 -2.98806 0.06875 3.05246 0.07267 -0.01885 -2.99865 -3.06040 0.04600 0.01804 3.12445 0.01284 -3.12357 2.98842 -0.14798 -0.00148 3.13404 3.13433 -0.01333 -0.01038 -3.11306 3.13668 0.03401 0.51560 -1.48289 -1.63725 1.09639 3.10430 -0.44523 0.32181 3.05546 -0.78382 0.76341 -2.30091 1.96854 -2.76741 0.45145 -1.25167 -3.04202 0.02540 1.09117 -3.10777 -1.01248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.000874 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089539e-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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 13 13 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 25 27 21 22 23 24 25 26 27 28 29 30 31 1.3556 1.366 1.0934 1.4651 1.0125 1.4409 1.5615 2.4344 1.296 1.4425 1.1028 1.0898 1.3479 1.3483 1.3786 1.0419 1.3613 1.0852 1.3759 1.0851 1.0153 2.604 2.672 1.0932 1.0928 1.3843 1.0931 1.4334 1.3507 1.2431 1.4079 1.1037 1.0967 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 2 2 3 3 3 21 21 22 20 20 24 13 13 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 20 20 20 20 20 20 23 23 23 25 25 25 25 25 26 28 28 28 28 28 28 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 25 27 21 22 23 22 23 23 24 25 25 23 26 26 27 27 28 29 30 31 30 31 31 120.8104 117.404 121.7744 118.3675 117.6454 123.541 118.3725 119.7436 97.3433 117.0994 101.4303 93.178 116.9923 124.0927 118.7496 117.1453 118.4486 120.4191 120.9522 131.0414 122.9382 105.898 110.0281 123.5645 125.6826 107.1163 122.2934 130.5894 106.2395 130.8472 122.9124 110.7065 120.4633 128.7937 103.5721 127.0185 83.6643 103.7836 99.6775 116.1145 120.6594 120.1548 119.1367 122.9711 114.0587 104.4889 82.6413 115.4901 124.0394 120.322 116.7594 111.7937 106.4374 111.6045 109.4143 107.5683 110.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 12 12 2 2 12 12 1 1 1 13 13 13 1 1 3 3 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 2 2 3 3 21 21 22 22 20 20 20 24 24 24 13 23 27 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 13 13 13 13 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 25 25 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 25 27 25 27 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 23 26 24 25 24 25 24 25 13 26 27 13 26 27 28 28 28 29 30 -9.1985 178.1909 171.9928 -0.6177 -4.0191 -179.1889 174.7368 -0.433 19.7267 174.5344 -87.5325 -168.1297 -13.322 84.6111 107.3379 122.8171 -64.8585 -49.3793 -16.4089 -171.8798 88.507 30.6504 -153.9658 -174.2292 1.1546 -69.6706 105.7132 50.174 165.5633 -69.9279 -70.8156 44.5736 169.0825 170.7146 -73.8962 50.6127 3.1558 -178.1621 7.5027 -177.3543 -171.1988 3.9441 174.8931 4.1649 -1.0797 -171.8079 -175.3485 2.6391 1.0329 179.0204 0.7353 -178.9675 171.2216 -8.4812 -0.0854 179.5663 179.5837 -0.7646 -0.5939 -178.3682 179.7199 1.9457 29.5515 -84.9559 -93.8076 62.8183 177.857 -25.5171 18.439 175.0649 -44.9152 43.7467 -131.8233 112.7822 -158.5559 25.8741 -71.7027 -174.2885 1.4591 62.4907 -178.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 325 A 308 A 308 523 325 62 61 1228.5225328438 31 31 31 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 -0.0258028175 0.000000 1.355582 0.000000 2.423085 1.465093 0.000000 2.826463 2.495803 1.440899 0.000000 2.413302 2.750766 2.334718 1.295995 0.000000 1.365984 2.366516 2.760836 2.419961 1.442500 0.000000 3.846696 2.618149 1.561486 2.562086 3.735527 4.310760 0.000000 4.582553 3.239902 2.649344 3.860285 4.960499 5.318057 1.347901 0.000000 5.888291 4.557052 3.768212 4.741690 5.958697 6.512801 2.233890 1.378622 0.000000 6.070229 4.838740 3.733536 4.315363 5.600863 6.426865 2.241234 2.204195 1.361316 0.000000 4.935961 3.822928 2.558465 2.954962 4.241807 5.142341 1.348320 2.151852 2.189529 1.375945 0.000000 1.093357 2.096992 3.407345 3.919450 3.425118 2.152727 4.713176 5.251537 6.601353 6.934126 5.883885 0.000000 2.033807 1.012473 2.193357 3.428334 3.761770 3.264956 2.856418 3.044140 4.397427 4.944946 4.158133 2.329789 0.000000 3.387615 3.847789 3.349191 2.066534 1.102779 2.179103 4.625330 5.910868 6.800427 6.276984 4.902971 4.310370 4.856504 0.000000 2.135649 3.354070 3.848761 3.388100 2.210314 1.089786 5.400121 6.396228 7.601699 7.503633 6.203413 2.493534 4.161628 2.507445 0.000000 4.438758 3.124737 2.966337 4.343386 5.284130 5.375466 2.110765 1.041913 2.159137 3.206722 3.150102 4.926096 2.658812 6.313610 6.408501 0.000000 6.735457 5.385260 4.748247 5.798205 6.993669 7.464272 3.259593 2.162614 1.085218 2.225595 3.258039 7.354494 5.070428 7.862264 8.547420 2.570436 0.000000 7.054246 5.862285 4.690275 5.071934 6.359676 7.308082 3.268514 3.272184 2.227775 1.085125 2.166394 7.951391 6.008869 6.915393 8.366030 4.251035 2.777139 0.000000 5.036158 4.121419 2.747275 2.610084 3.857774 4.973665 2.058406 3.114227 3.182402 2.162111 1.015347 6.062425 4.652994 4.324198 5.973245 4.069193 4.232486 2.604595 0.000000 3.586384 2.997411 2.434389 3.064755 3.631997 3.853327 2.964112 3.447992 4.440608 4.633303 3.818526 4.315844 3.407965 4.457413 4.714390 3.407808 5.199385 5.534876 4.104097 0.000000 2.916817 2.743119 2.556166 2.987146 3.148876 3.081704 3.566007 4.182726 5.311195 5.482711 4.510354 3.575242 3.282073 3.962766 3.813347 4.057017 6.103742 6.407527 4.673341 1.093207 0.000000 4.372703 3.811900 2.896200 3.141289 3.814534 4.367510 3.221000 3.838191 4.567145 4.500681 3.702453 5.210097 4.331575 4.442098 5.200738 4.032123 5.362896 5.251669 3.823941 1.092755 1.854958 0.000000 4.135531 3.280233 2.995936 4.044730 4.728301 4.772005 3.029107 2.926031 3.911149 4.490586 4.023858 4.668510 3.271611 5.661210 5.667501 2.566719 4.441643 5.449438 4.604993 1.384331 2.157522 2.151812 0.000000 5.052006 4.038966 3.519112 4.557533 5.436633 5.665924 3.049142 2.658373 3.304622 3.953089 3.800997 5.635208 3.963044 6.330834 6.615351 2.425076 3.696145 4.828101 4.492176 2.141251 3.116321 2.484246 1.093147 0.000000 3.838639 3.007237 3.345447 4.615525 5.138229 4.818524 3.492075 3.126125 4.296543 5.137972 4.717618 4.069728 2.604029 6.177293 5.657895 2.352482 4.685633 6.177918 5.395795 2.476061 2.774528 3.459097 1.433422 2.127738 0.000000 3.462615 3.106910 3.827064 4.925199 5.109533 4.457598 4.429143 4.302699 5.559722 6.312941 5.707400 3.412909 2.775686 6.113764 5.095732 3.557649 6.001373 7.366869 6.253884 2.907204 2.687640 3.972412 2.354920 3.286623 1.350729 0.000000 4.397043 3.379666 3.797393 5.202970 5.839047 5.527387 3.577832 2.812061 3.885381 4.959350 4.781843 4.543699 2.671977 6.918749 6.411171 1.804672 4.069504 5.995233 5.605132 3.509305 3.900345 4.412327 2.365375 2.614848 1.243133 2.250624 0.000000 3.796068 3.591922 4.665424 5.812466 5.879504 4.983717 5.264308 5.010840 6.286001 7.158476 6.601200 3.358409 2.989605 6.903882 5.498619 4.143872 6.627109 8.236334 7.191896 4.245035 3.936261 5.329276 3.641364 4.463135 2.349298 1.407923 2.618892 0.000000 3.333611 3.081792 4.332227 5.507389 5.575454 4.647800 4.932059 4.712419 6.015838 6.864229 6.277750 2.823429 2.329966 6.626060 5.201565 3.894531 6.395877 7.947681 6.863530 4.514911 4.209165 5.601169 3.993901 4.777551 2.692191 2.086709 2.663781 1.103735 0.000000 3.981966 4.136541 5.278350 6.255868 6.106203 5.041084 6.089898 5.983314 7.288441 8.084362 7.420120 3.354549 3.701175 7.051386 5.347337 5.170166 7.680566 9.161872 7.919871 4.753803 4.226452 5.814915 4.368518 5.284498 3.241813 2.014686 3.690744 1.096740 1.796054 0.000000 4.830427 4.464076 5.443072 6.686506 6.871273 6.045112 5.794577 5.295435 6.453259 7.475362 7.104550 4.407741 3.734746 7.915427 6.592701 4.320206 6.616563 8.533319 7.797451 4.894097 4.761019 5.944302 4.025799 4.654467 2.656320 2.081393 2.582937 1.099841 1.777840 1.799570 0.000000 C10H14BN4O2(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 0 218.9436 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:1.8241,1.7344,-.8694;.8102,.8367,-.9325;-.3999,1.0972,-.1487;-.6515,2.4448,.2949;.3463,3.2711,.2614;1.6542,2.9392,-.2486;-1.6357,.1541,-.2952;-1.7168,-1.1604,-.5823;-3.0258,-1.5836,-.4917;-3.7754,-.4981,-.1554;-2.8986,.5569,-.0488;2.7676,1.4623,-1.3501;.9799,-.0295,-1.4283;.194,4.3017,.6232;2.4696,3.6614,-.2131;-.8851,-1.7775,-.6963;-3.3153,-2.6146,-.6676;-4.8433,-.3962,.0079;-3.0908,1.5203,.2081;.3337,.0385,1.9171;1.2265,.6525,1.7726;-.3814,.397,2.6616;.3163,-1.287,1.5182;-.5772,-1.8879,1.7066;1.1552,-1.7986,.4745;2.4402,-1.3833,.5054;.7476,-2.5092,-.4605;3.257,-1.7685,-.5748;2.8951,-1.3524,-1.5309;4.2586,-1.3756,-.362;3.2967,-2.8623,-.6826; 0.5859272 0.4797817 0.3091077 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -782.985011361590 -782.985011362 1 0.7575 7.751215885669e+02 -4.279420316511e+03 1.492816986556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145508608 LenY= 3145402542 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. 0.7575 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9344 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.16D-14 1.04D-09 XBig12= 2.25D+02 6.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.16D-14 1.04D-09 XBig12= 2.78D+01 8.70D-01. 93 vectors produced by pass 2 Test12= 3.16D-14 1.04D-09 XBig12= 8.61D-01 1.28D-01. 93 vectors produced by pass 3 Test12= 3.16D-14 1.04D-09 XBig12= 2.39D-02 2.47D-02. 93 vectors produced by pass 4 Test12= 3.16D-14 1.04D-09 XBig12= 3.05D-04 2.02D-03. 93 vectors produced by pass 5 Test12= 3.16D-14 1.04D-09 XBig12= 3.27D-06 1.66D-04. 93 vectors produced by pass 6 Test12= 3.16D-14 1.04D-09 XBig12= 3.53D-08 1.48D-05. 67 vectors produced by pass 7 Test12= 3.16D-14 1.04D-09 XBig12= 2.92D-10 1.33D-06. 16 vectors produced by pass 8 Test12= 3.16D-14 1.04D-09 XBig12= 2.35D-12 9.63D-08. 3 vectors produced by pass 9 Test12= 3.16D-14 1.04D-09 XBig12= 1.89D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 737 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.858 -8.706 204.756 13.041 -4.906 123.216 199.917 -0.563 213.464 0.821 14.264 143.107 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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 0.00077 0.01652 0.02250 -0.00632 0.01462 -0.00063 -0.00099 0.00626 0.00308 -0.00428 0.01784 -0.00025 -0.00111 -0.00125 -0.00029 -0.00041 -0.00042 0.00008 -0.00097 0.00719 -0.00058 0.00032 0.02777 -0.00179 0.00219 0.01486 0.03745 -0.00095 0.00080 -0.00002 0.00096 0.86037 5.33707 32.26655 -2.04168 16.43115 -0.70642 -1.10983 2.02188 3.45905 -4.81504 5.76444 -1.10253 -4.95490 -5.58252 -1.29933 -1.85034 -1.85581 0.36619 -4.34609 8.08093 -2.60213 1.44527 31.22062 -8.00129 2.46099 -9.00534 -22.70262 -1.06510 3.57999 -0.10469 4.27386 0.30700 1.90440 11.51351 -0.72852 5.86304 -0.25207 -0.39601 0.72146 1.23428 -1.71813 2.05690 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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) 0 2-A -782.9850114 0.757483 0. 0.75004 2.18E-9 7.861E-6 0.2489489 0.2644787 -782.7205326 -782.7195885 -782.7794424 13.399966,-3.5132525,-9.8867135,-7.1313605,-2.3283934,-0.2255481 C01 [X(C10H14B1N4O2)] 0.9054094 0.0695621 -1.1300098 0.3970613 0.5130184 -0.080163 -0.0097619 0.5174631 -0.1325379 0.0352665 0.0546032 0.0233163 -0.7758669 -0.7159577 -0.4543005 0.3163946 -0.1611799 0.5708894 -0.2386721 -0.0349134 -0.3144804 0.5130166 0.6833927 1.4679799 -0.1876619 0.2503998 -0.02734 0.7596008 0.1685676 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AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-3.0232,.8606,.1633;-1.7117,1.1976,.2264;-.7257,.128,.4007;-1.1125,-1.2202,.0707;-2.3815,-1.4565,-.0447;-3.4058,-.4475,.0719;.7985,.4635,.3494;1.4713,1.579,.6958;2.8285,1.3669,.5794;2.9981,.0918,.1338;1.736,-.4377,-.0067;-3.7528,1.6749,.1683;-1.4811,2.1827,.265;-2.7115,-2.4852,-.2662;-4.4614,-.7105,.0082;1.0214,2.4104,1.1338;3.558,2.1319,.8252;3.9004,-.4663,-.0941;1.4671,-1.373,-.2965;-.7671,.06,2.8337;-1.8499,.0055,2.6931;-.2657,-.88,3.0765;-.1512,1.2684,3.1108;.9283,1.2888,3.2819;-.7059,2.533,2.7261;-2.0318,2.6756,2.9405;-.0624,3.4301,2.1547;-2.6282,3.857,2.4601;-2.5547,3.9359,1.3617;-3.6843,3.8126,2.7525;-2.1559,4.7526,2.8896; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C10H14BN4O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9436 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-3.0232,.8606,.1633;-1.7117,1.1976,.2264;-.7257,.128,.4007;-1.1125,-1.2202,.0707;-2.3815,-1.4565,-.0447;-3.4058,-.4475,.0719;.7985,.4635,.3494;1.4713,1.579,.6958;2.8285,1.3669,.5794;2.9981,.0918,.1338;1.736,-.4377,-.0067;-3.7528,1.6749,.1683;-1.4811,2.1827,.265;-2.7115,-2.4852,-.2662;-4.4614,-.7105,.0082;1.0214,2.4104,1.1338;3.558,2.1319,.8252;3.9004,-.4663,-.0941;1.4671,-1.373,-.2965;-.7671,.06,2.8337;-1.8499,.0055,2.6931;-.2657,-.88,3.0765;-.1512,1.2684,3.1108;.9283,1.2888,3.2819;-.7059,2.533,2.7261;-2.0318,2.6756,2.9405;-.0624,3.4301,2.1547;-2.6282,3.857,2.4601;-2.5547,3.9359,1.3617;-3.6843,3.8126,2.7525;-2.1559,4.7526,2.8896; chk=79_COOME_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "79_COOME_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 822 A 723 A 723 1105 822 62 61 1228.5225328438 31 31 31 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 -0.0258028175 0.000000 1.355582 0.000000 2.423085 1.465093 0.000000 2.826463 2.495803 1.440899 0.000000 2.413302 2.750766 2.334718 1.295995 0.000000 1.365984 2.366516 2.760836 2.419961 1.442500 0.000000 3.846696 2.618149 1.561486 2.562086 3.735527 4.310760 0.000000 4.582553 3.239902 2.649344 3.860285 4.960499 5.318057 1.347901 0.000000 5.888291 4.557052 3.768212 4.741690 5.958697 6.512801 2.233890 1.378622 0.000000 6.070229 4.838740 3.733536 4.315363 5.600863 6.426865 2.241234 2.204195 1.361316 0.000000 4.935961 3.822928 2.558465 2.954962 4.241807 5.142341 1.348320 2.151852 2.189529 1.375945 0.000000 1.093357 2.096992 3.407345 3.919450 3.425118 2.152727 4.713176 5.251537 6.601353 6.934126 5.883885 0.000000 2.033807 1.012473 2.193357 3.428334 3.761770 3.264956 2.856418 3.044140 4.397427 4.944946 4.158133 2.329789 0.000000 3.387615 3.847789 3.349191 2.066534 1.102779 2.179103 4.625330 5.910868 6.800427 6.276984 4.902971 4.310370 4.856504 0.000000 2.135649 3.354070 3.848761 3.388100 2.210314 1.089786 5.400121 6.396228 7.601699 7.503633 6.203413 2.493534 4.161628 2.507445 0.000000 4.438758 3.124737 2.966337 4.343386 5.284130 5.375466 2.110765 1.041913 2.159137 3.206722 3.150102 4.926096 2.658812 6.313610 6.408501 0.000000 6.735457 5.385260 4.748247 5.798205 6.993669 7.464272 3.259593 2.162614 1.085218 2.225595 3.258039 7.354494 5.070428 7.862264 8.547420 2.570436 0.000000 7.054246 5.862285 4.690275 5.071934 6.359676 7.308082 3.268514 3.272184 2.227775 1.085125 2.166394 7.951391 6.008869 6.915393 8.366030 4.251035 2.777139 0.000000 5.036158 4.121419 2.747275 2.610084 3.857774 4.973665 2.058406 3.114227 3.182402 2.162111 1.015347 6.062425 4.652994 4.324198 5.973245 4.069193 4.232486 2.604595 0.000000 3.586384 2.997411 2.434389 3.064755 3.631997 3.853327 2.964112 3.447992 4.440608 4.633303 3.818526 4.315844 3.407965 4.457413 4.714390 3.407808 5.199385 5.534876 4.104097 0.000000 2.916817 2.743119 2.556166 2.987146 3.148876 3.081704 3.566007 4.182726 5.311195 5.482711 4.510354 3.575242 3.282073 3.962766 3.813347 4.057017 6.103742 6.407527 4.673341 1.093207 0.000000 4.372703 3.811900 2.896200 3.141289 3.814534 4.367510 3.221000 3.838191 4.567145 4.500681 3.702453 5.210097 4.331575 4.442098 5.200738 4.032123 5.362896 5.251669 3.823941 1.092755 1.854958 0.000000 4.135531 3.280233 2.995936 4.044730 4.728301 4.772005 3.029107 2.926031 3.911149 4.490586 4.023858 4.668510 3.271611 5.661210 5.667501 2.566719 4.441643 5.449438 4.604993 1.384331 2.157522 2.151812 0.000000 5.052006 4.038966 3.519112 4.557533 5.436633 5.665924 3.049142 2.658373 3.304622 3.953089 3.800997 5.635208 3.963044 6.330834 6.615351 2.425076 3.696145 4.828101 4.492176 2.141251 3.116321 2.484246 1.093147 0.000000 3.838639 3.007237 3.345447 4.615525 5.138229 4.818524 3.492075 3.126125 4.296543 5.137972 4.717618 4.069728 2.604029 6.177293 5.657895 2.352482 4.685633 6.177918 5.395795 2.476061 2.774528 3.459097 1.433422 2.127738 0.000000 3.462615 3.106910 3.827064 4.925199 5.109533 4.457598 4.429143 4.302699 5.559722 6.312941 5.707400 3.412909 2.775686 6.113764 5.095732 3.557649 6.001373 7.366869 6.253884 2.907204 2.687640 3.972412 2.354920 3.286623 1.350729 0.000000 4.397043 3.379666 3.797393 5.202970 5.839047 5.527387 3.577832 2.812061 3.885381 4.959350 4.781843 4.543699 2.671977 6.918749 6.411171 1.804672 4.069504 5.995233 5.605132 3.509305 3.900345 4.412327 2.365375 2.614848 1.243133 2.250624 0.000000 3.796068 3.591922 4.665424 5.812466 5.879504 4.983717 5.264308 5.010840 6.286001 7.158476 6.601200 3.358409 2.989605 6.903882 5.498619 4.143872 6.627109 8.236334 7.191896 4.245035 3.936261 5.329276 3.641364 4.463135 2.349298 1.407923 2.618892 0.000000 3.333611 3.081792 4.332227 5.507389 5.575454 4.647800 4.932059 4.712419 6.015838 6.864229 6.277750 2.823429 2.329966 6.626060 5.201565 3.894531 6.395877 7.947681 6.863530 4.514911 4.209165 5.601169 3.993901 4.777551 2.692191 2.086709 2.663781 1.103735 0.000000 3.981966 4.136541 5.278350 6.255868 6.106203 5.041084 6.089898 5.983314 7.288441 8.084362 7.420120 3.354549 3.701175 7.051386 5.347337 5.170166 7.680566 9.161872 7.919871 4.753803 4.226452 5.814915 4.368518 5.284498 3.241813 2.014686 3.690744 1.096740 1.796054 0.000000 4.830427 4.464076 5.443072 6.686506 6.871273 6.045112 5.794577 5.295435 6.453259 7.475362 7.104550 4.407741 3.734746 7.915427 6.592701 4.320206 6.616563 8.533319 7.797451 4.894097 4.761019 5.944302 4.025799 4.654467 2.656320 2.081393 2.582937 1.099841 1.777840 1.799570 0.000000 C10H14BN4O2(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 0 218.9436 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;20,28,23,25,27,26/E:(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2;1.3,3.3,4.3,5.1/rA:31nC3NBN2C3C3C3NC3C3NHHHHHHHHC3HHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:1.8241,1.7344,-.8694;.8102,.8367,-.9325;-.3999,1.0972,-.1487;-.6515,2.4448,.2949;.3463,3.2711,.2614;1.6542,2.9392,-.2486;-1.6357,.1541,-.2952;-1.7168,-1.1604,-.5823;-3.0258,-1.5836,-.4917;-3.7754,-.4981,-.1554;-2.8986,.5569,-.0488;2.7676,1.4623,-1.3501;.9799,-.0295,-1.4283;.194,4.3017,.6232;2.4696,3.6614,-.2131;-.8851,-1.7775,-.6963;-3.3153,-2.6146,-.6676;-4.8433,-.3962,.0079;-3.0908,1.5203,.2081;.3337,.0385,1.9171;1.2265,.6525,1.7726;-.3814,.397,2.6616;.3163,-1.287,1.5182;-.5772,-1.8879,1.7066;1.1552,-1.7986,.4745;2.4402,-1.3833,.5054;.7476,-2.5092,-.4605;3.257,-1.7685,-.5748;2.8951,-1.3524,-1.5309;4.2586,-1.3756,-.362;3.2967,-2.8623,-.6826; 0.5859272 0.4797817 0.3091077 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 814 814 814 814 814 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -783.437731154781 -783.637211235583 -0.199480080802 -783.843734710751 -0.206523475168 -783.844028430705 -0.000293719954 -783.844082987945 -0.000054557240 -783.844097217162 -0.000014229218 -783.844098812955 -0.000001595792 -783.844099618669 -0.000000805715 -783.844100121530 -0.000000502861 -783.844100418699 -0.000000297169 -783.844100546444 -0.000000127745 -783.844100577836 -0.000000031392 -783.844100583933 -0.000000006097 -783.844100585749 -0.000000001816 -783.844100586419 -0.000000000670 -783.844100586583 -0.000000000163 -783.844100586676 -0.000000000094 -783.844100586731 -0.000000000055 -783.844100586741 -0.000000000009 -783.844100586747 -0.000000000007 -783.844100587 20 0.7578 7.798810860105e+02 -4.285645935220e+03 1.493424018597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144359002 LenY= 3143682496 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. 0.7578 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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00051 0.00541 0.00717 0.00177 0.00453 -0.00139 -0.00436 0.00101 0.00056 -0.00248 0.00742 -0.00022 -0.00111 -0.00117 -0.00031 -0.00043 -0.00042 0.00008 -0.00095 -0.00409 -0.00047 0.00044 0.00367 -0.00149 -0.00753 0.00727 0.01469 -0.00063 0.00087 -0.00002 0.00099 -0.57532 1.74652 10.27868 0.57119 5.09780 -1.55979 -4.89730 0.32526 0.62842 -2.78658 2.39780 -0.98148 -4.95873 -5.23176 -1.37903 -1.90668 -1.87708 0.36854 -4.23507 -4.60041 -2.10816 1.98543 4.12016 -6.63826 -8.45995 -4.40533 -8.90796 -0.70848 3.87541 -0.10621 4.44046 -0.20529 0.62320 3.66769 0.20382 1.81902 -0.55657 -1.74748 0.11606 0.22423 -0.99432 0.85559 -0.35022 -1.76940 -1.86682 -0.49207 -0.68035 -0.66979 0.13150 -1.51118 -1.64154 -0.75224 0.70845 1.47018 -2.36870 -3.01872 -1.57193 -3.17858 -0.25280 1.38284 -0.03790 1.58447 -0.19191 0.58258 3.42860 0.19053 1.70044 -0.52029 -1.63356 0.10849 0.20962 -0.92950 0.79982 -0.32739 -1.65405 -1.74513 -0.46000 -0.63600 -0.62613 0.12293 -1.41267 -1.53453 -0.70321 0.66227 1.37434 -2.21429 -2.82194 -1.46946 -2.97137 -0.23632 1.29270 -0.03543 1.48118 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 -0.003728 -0.052932 -0.035725 0.026113 -0.035832 -0.009479 -0.040446 -0.035506 -0.012422 0.006861 -0.065368 0.001771 -0.008998 -0.005963 -0.000092 0.002561 -0.000644 0.001897 -0.002744 -0.022585 0.004180 0.003323 -0.034645 0.009083 -0.048033 -0.073576 -0.112052 0.002697 0.001102 0.002789 0.001887 -0.001402 -0.044520 -0.029422 0.045845 -0.030587 -0.005861 -0.015736 -0.032166 -0.012112 0.004860 -0.063851 -0.001173 0.004688 0.007114 0.001502 -0.003787 0.001688 -0.000375 0.004876 -0.069245 -0.004045 -0.011575 -0.065304 -0.005321 0.077728 0.084118 0.277074 -0.002141 -0.001678 -0.001557 -0.000730 0.005130 0.097452 0.065147 -0.071958 0.066419 0.015340 0.056182 0.067672 0.024534 -0.011721 0.129219 -0.000598 0.004310 -0.001150 -0.001411 0.001226 -0.001045 -0.001522 -0.002132 0.091831 -0.000134 0.008252 0.099949 -0.003762 -0.029696 -0.010541 -0.165022 -0.000556 0.000576 -0.001232 -0.001157 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 -0.000819 -0.036823 -0.016718 0.000441 -0.011349 -0.000069 0.003733 -0.001711 0.001269 0.001882 -0.004159 0.000457 -0.003948 -0.001406 0.002848 -0.004129 0.002171 0.000353 -0.004657 -0.040834 0.009345 -0.009164 -0.084361 0.010732 -0.065428 -0.037195 -0.206423 -0.000798 -0.000346 -0.000352 -0.002099 0.005684 0.078246 0.041009 -0.022392 0.036783 0.004935 -0.016152 0.015072 0.003777 -0.002315 0.017105 -0.002416 -0.001814 0.001507 0.000165 0.003745 0.001052 0.000074 0.000187 0.116926 0.003611 -0.004266 0.153330 -0.003706 0.029327 0.016577 0.066184 -0.003417 -0.002994 -0.001538 -0.001904 -0.010100 -0.088878 -0.056231 0.021810 -0.033342 -0.009276 -0.053789 -0.026603 -0.009066 0.001401 -0.041337 -0.000806 0.001858 0.001811 -0.000607 0.003403 0.000727 0.000039 0.002419 -0.060159 -0.006987 0.002121 -0.122639 -0.013074 -0.075768 -0.111506 -0.143510 0.000725 0.000184 -0.000054 0.001381 -0.4525 0.6566 0.6035 0.8466 0.529 0.0592 0.2804 -0.5376 0.7952 -0.0101 -0.0038 0.014 -1.358 -0.516 1.874 -0.485 -0.184 0.669 -0.453 -0.172 0.625 1 C 13 -0.3729 0.7649 0.5251 0.8564 0.5016 -0.1225 0.3571 -0.4041 0.8422 -0.0876 -0.0857 0.1733 -3.378 -3.305 6.683 -1.205 -1.179 2.385 -1.127 -1.102 2.229 2 N 14 -0.2835 0.83 0.4803 0.911 0.3895 -0.1354 0.2995 -0.3991 0.8666 -0.0562 -0.049 0.1052 -9.63 -8.384 18.015 -3.436 -2.992 6.428 -3.212 -2.797 6.009 3 B 11 0.2034 -0.1673 0.9647 0.9642 0.2053 -0.1677 -0.17 0.9643 0.2031 -0.0805 0.0301 0.0504 -3.103 1.161 1.942 -1.107 0.414 0.693 -1.035 0.387 0.648 4 N 14 0.9553 0.0781 -0.285 0.0095 0.9559 0.2936 0.2954 -0.2832 0.9124 -0.0477 -0.0409 0.0887 -6.405 -5.494 11.899 -2.286 -1.96 4.246 -2.137 -1.833 3.969 5 C 13 0.7832 -0.5289 -0.3269 0.6013 0.7782 0.1815 0.1584 -0.3387 0.9275 -0.0115 -0.0081 0.0196 -1.542 -1.084 2.626 -0.55 -0.387 0.937 -0.514 -0.362 0.876 6 C 13 0.6161 0.6566 0.435 0.7777 -0.5946 -0.2039 -0.1248 -0.464 0.877 -0.0479 -0.0391 0.0869 -6.424 -5.242 11.666 -2.292 -1.871 4.163 -2.143 -1.749 3.891 7 C 13 -0.5827 0.7664 0.2703 0.8017 0.5966 0.0365 0.1333 -0.238 0.9621 -0.0402 -0.0361 0.0763 -1.552 -1.392 2.944 -0.554 -0.497 1.051 -0.518 -0.464 0.982 8 N 14 -0.5718 0.7872 0.2311 0.8159 0.5751 0.0596 0.086 -0.2226 0.9711 -0.0157 -0.0113 0.0269 -2.106 -1.51 3.616 -0.752 -0.539 1.29 -0.703 -0.504 1.206 9 C 13 0.1296 -0.0956 0.987 -0.4687 0.8712 0.1459 0.8738 0.4815 -0.0681 -0.0122 0.0041 0.0081 -1.632 0.548 1.084 -0.582 0.195 0.387 -0.544 0.183 0.362 10 C 13 0.1139 0.9751 0.1903 0.9898 -0.0948 -0.1064 0.0857 -0.2004 0.976 -0.0724 -0.0668 0.1392 -2.792 -2.577 5.369 -0.996 -0.919 1.916 -0.931 -0.859 1.791 11 N 14 0.4339 0.4011 0.8067 -0.3555 0.899 -0.2558 0.8279 0.1757 -0.5327 -0.0023 -0.0011 0.0034 -1.226 -0.6 1.826 -0.438 -0.214 0.652 -0.409 -0.2 0.609 12 H 1 0.9653 0.2453 0.0895 0.0784 -0.5992 0.7968 -0.2491 0.7621 0.5976 -0.0102 0.0027 0.0074 -5.426 1.459 3.967 -1.936 0.521 1.415 -1.81 0.487 1.323 13 H 1 0.9431 0.1362 -0.3032 0.3225 -0.1539 0.934 -0.0806 0.9786 0.1891 -0.0067 -9.0E-4 0.0076 -3.548 -0.495 4.044 -1.266 -0.177 1.443 -1.184 -0.165 1.349 14 H 1 0.7037 -0.5673 -0.4276 0.3843 -0.2022 0.9008 0.5975 0.7983 -0.0757 -0.0025 -0.0012 0.0037 -1.327 -0.642 1.97 -0.474 -0.229 0.703 -0.443 -0.214 0.657 15 H 1 0.4515 0.7676 -0.4549 -0.3488 0.6211 0.7018 0.8213 -0.1582 0.5482 -0.0082 0.0024 0.0059 -4.393 1.268 3.124 -1.567 0.453 1.115 -1.465 0.423 1.042 16 H 1 0.7986 -0.3507 -0.4892 0.3067 -0.4622 0.832 0.5179 0.8145 0.2616 -0.0022 -0.0011 0.0033 -1.196 -0.566 1.762 -0.427 -0.202 0.629 -0.399 -0.189 0.588 17 H 1 -0.0186 -0.0283 0.9994 -0.151 0.9882 0.0252 0.9884 0.1505 0.0226 -0.0015 -4.0E-4 0.002 -0.814 -0.228 1.042 -0.29 -0.081 0.372 -0.271 -0.076 0.347 18 H 1 0.808 0.453 -0.3767 0.4331 -0.0233 0.901 -0.3994 0.8912 0.215 -0.0054 -0.0021 0.0075 -2.904 -1.123 4.027 -1.036 -0.401 1.437 -0.969 -0.375 1.343 19 H 1 0.8399 0.3602 -0.4061 -0.182 0.8916 0.4146 0.5114 -0.2743 0.8144 -0.0966 -0.0889 0.1855 -12.967 -11.927 24.894 -4.627 -4.256 8.883 -4.325 -3.978 8.304 20 C 13 -0.4662 0.7427 0.4807 0.3552 -0.3405 0.8706 0.8103 0.5766 -0.1051 -0.0144 0.0041 0.0104 -7.7 2.172 5.528 -2.748 0.775 1.973 -2.569 0.725 1.844 21 H 1 0.429 0.9033 -0.0035 0.6585 -0.3101 0.6857 -0.6183 0.2965 0.7279 -0.0159 0.0032 0.0127 -8.503 1.705 6.797 -3.034 0.608 2.425 -2.836 0.569 2.267 22 H 1 0.821 0.5022 -0.2714 -0.2717 0.7619 0.5879 0.5021 -0.409 0.762 -0.1369 -0.1299 0.2668 -18.376 -17.425 35.801 -6.557 -6.218 12.775 -6.129 -5.812 11.942 23 C 13 -0.2124 0.7625 0.6111 0.6549 -0.3531 0.6682 0.7253 0.5421 -0.4244 -0.0188 -5.0E-4 0.0193 -10.024 -0.259 10.283 -3.577 -0.092 3.669 -3.344 -0.086 3.43 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON215 GRUFOR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-783.8441006 S2=0.757834 S2-1=0. 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