Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 65 66 327 (5D, 7F) def2SVP 93 93 C1[X(C10H15BN5O2)] C1[X(C10H15BN5O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 232.95029999999997 0 2 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8879,-.0175,-.0977;2.5813,.5177,-.6448;1.8817,2.5295,-.6006;1.9952,2.8285,.8088;1.5099,2.0571,1.435;3.0563,2.8957,1.0908;1.5207,3.7979,1.0233;2.7671,1.5062,-1.1036;2.6433,1.4102,-2.1908;3.8138,1.7769,-.8947;.6802,2.7505,-1.2186;.6231,2.5226,-2.2849;.0731,3.571,-.8288;-2.4636,-.0597,.0585;-4.6405,-.3667,-.3961;-4.5528,.1745,.8467;-5.5046,-.6656,-.9802;-5.325,.4407,1.561;-3.3432,-.4995,-.8519;-3.2049,.3503,1.0975;-3.0298,-.9017,-1.7295;-2.778,.7038,1.9467;-.1125,-.1355,1.1936;-.3551,-1.0308,-1.0799;-.5362,1.2971,-.6474;.6963,-1.493,-.4929;.8544,-.9305,.8829;2.0129,-1.0702,1.8129;1.7304,-.9409,2.8884;1.51,-2.5627,-1.1348;1.2623,-2.6902,-2.2194;2.3086,-3.2647,-.5721;3.1574,-1.2102,1.4683; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=7_TS_TMA.log chk=7_TS_TMA.chk Mem=12000MB 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 32 33 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 12 1 12 1 16 16 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 1 2 3 3 3 4 4 4 8 8 11 11 11 14 14 15 15 15 16 16 19 20 23 24 26 26 27 28 28 30 30 14 23 24 25 8 4 8 11 5 6 7 9 10 12 13 25 19 20 16 17 19 18 20 21 22 27 26 27 30 28 29 33 31 32 1.584 1.5109 1.5084 1.4676 1.1056 1.4452 1.4436 1.3691 1.1058 1.1 1.1004 1.0984 1.1011 1.0919 1.0925 1.9795 1.3401 1.3406 1.3584 1.085 1.3814 1.085 1.3823 1.015 1.0141 1.2897 1.2898 1.4947 1.4895 1.4922 1.1194 1.2034 1.1197 1.203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 14 23 23 24 4 4 8 3 3 3 5 5 6 2 2 2 3 3 9 3 3 3 12 12 13 1 1 19 16 16 17 15 15 18 14 14 15 14 14 16 1 1 1 24 24 27 23 23 26 27 27 29 26 26 31 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 8 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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|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 23 23 24 24 25 25 14 24 25 14 23 25 14 23 24 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 12 13 1 1 20 20 1 1 19 19 17 17 19 19 16 16 17 17 15 15 18 18 1 1 1 1 24 24 30 30 24 24 27 27 23 23 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 23 23 24 24 26 26 26 26 26 26 26 26 27 27 27 27 14 14 14 14 14 14 23 23 23 24 24 24 25 25 25 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 25 25 25 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 27 27 26 26 27 27 27 27 30 30 30 30 28 28 28 28 19 20 19 20 19 20 27 27 27 26 26 26 11 11 11 5 6 7 5 6 7 2 9 10 2 9 10 12 13 25 12 13 25 1 1 1 15 21 15 21 16 22 16 22 18 20 18 20 14 21 14 21 14 22 14 22 26 28 27 30 23 28 23 28 31 32 31 32 29 33 29 33 -151.4655 29.8924 -25.2018 156.1561 91.4111 -87.231 138.1356 9.5472 -103.6606 -138.0807 -8.5676 104.3991 172.7639 49.5233 -65.7493 -76.7116 44.1069 162.9155 76.2068 -162.9746 -44.166 63.0514 -176.1878 -56.9327 -89.4995 31.2613 150.5164 179.6084 31.1941 -74.8878 -28.4951 -176.9095 77.0086 -19.2356 101.0979 -139.4548 -178.7274 3.4856 0.1662 -177.6207 178.7254 -3.3213 -0.1429 177.8105 0.0179 179.7831 -179.7297 0.0355 -0.1281 177.4696 -179.9005 -2.3029 0.0673 -177.7379 179.8557 2.0505 -6.8755 166.9749 4.4562 178.5881 1.7262 -171.4325 -171.8915 14.9498 14.7035 -162.356 -172.1746 10.766 31.5261 -143.3245 -155.7516 29.3979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 345 A 327 A 555 345 1279.1417173261 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01084 0.00027 0.00108 0.00114 0.00233 0.00311 0.00429 0.00541 0.00822 0.00889 0.00944 0.01031 0.01179 0.01287 0.01436 0.01735 0.01987 0.02054 0.02124 0.02262 0.02596 0.03489 0.03764 0.04504 0.04632 0.05213 0.05548 0.05633 0.05940 0.06045 0.06210 0.06301 0.07384 0.07688 0.08381 0.09758 0.09894 0.10477 0.10625 0.11131 0.12034 0.12051 0.12700 0.13007 0.13254 0.13433 0.15390 0.16434 0.17120 0.17288 0.17420 0.17474 0.18248 0.19415 0.20619 0.21088 0.21469 0.21855 0.23539 0.23989 0.24429 0.26188 0.27428 0.29389 0.30539 0.30641 0.31251 0.32212 0.32814 0.32952 0.34075 0.34346 0.34504 0.35001 0.36343 0.36490 0.36784 0.38479 0.38590 0.39370 0.39533 0.41142 0.42945 0.45990 0.47571 0.47992 0.48463 0.48892 0.60127 0.60208 0.67197 0.92310 0.93342 6.119889630e-10 -1.27562629e-08 Linear search 1 2 0.00031988 0.00000058 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.98926 2.84809 2.84231 2.43838 2.08847 2.73117 2.72954 2.58352 2.08905 2.07847 2.07932 2.07516 2.08136 2.06383 2.06528 3.68057 2.53337 2.53423 2.56688 2.05043 2.61059 2.05043 2.61220 1.91791 1.91626 2.44189 2.44239 2.81880 2.81194 2.81776 2.11565 2.27516 2.11648 2.27419 2.01572 1.98870 1.87528 1.90428 1.83025 1.83322 2.02520 2.06944 2.09489 1.95218 1.91572 1.91676 1.89759 1.89130 1.88901 1.96564 1.89076 1.87703 1.91509 1.92007 1.89349 2.03825 2.03200 1.87649 2.06109 1.66668 1.68833 2.20886 2.23679 1.83741 2.28317 1.85430 2.14570 2.28369 1.85430 2.14519 1.93990 2.11144 2.23093 1.93887 2.12035 2.22319 1.79708 1.80291 2.76462 1.94939 2.10117 2.22788 1.95433 2.07976 2.24339 1.97321 2.18071 2.12564 1.95675 2.19315 2.13232 -2.65670 0.50469 -0.43172 2.72967 1.59143 -1.53036 2.43890 0.17230 -1.78397 -2.43789 -0.15662 1.79769 3.06871 0.91535 -1.09107 -1.35191 0.75591 2.83067 1.33904 -2.83632 -0.76156 1.06537 -3.11018 -1.02828 -1.61861 0.48903 2.57092 3.11633 0.54851 -1.32084 -0.49428 -3.06210 1.35173 -0.38453 1.71572 -2.48722 -3.12379 0.06035 0.00167 -3.09738 3.12379 -0.05725 -0.00132 3.10083 0.00009 3.13748 -3.13686 0.00053 -0.00140 3.09402 -3.13880 -0.04339 0.00050 -3.09877 3.13830 0.03903 -0.12195 2.91473 0.08303 3.12785 0.02781 -2.99661 -3.00832 0.25045 0.23183 -2.86295 -3.02340 0.16500 0.56189 -2.48930 -2.70417 0.52783 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00022 -0.00021 -0.00023 -0.00008 -0.00007 -0.00009 0.00014 0.00012 0.00012 -0.00002 -0.00003 -0.00004 -0.00024 -0.00027 -0.00035 -0.00008 -0.00010 -0.00019 0.00192 0.00188 0.00189 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00006 0.00009 -0.00001 -0.00002 -0.00003 -0.00006 -0.00002 -0.00005 0.00004 0.00004 0.00003 0.00003 -0.00009 -0.00010 -0.00006 -0.00007 2.98926 2.84807 2.84230 2.43836 2.08847 2.73118 2.72954 2.58350 2.08904 2.07847 2.07932 2.07517 2.08136 2.06383 2.06527 3.68030 2.53337 2.53423 2.56688 2.05043 2.61059 2.05043 2.61220 1.91791 1.91625 2.44190 2.44240 2.81879 2.81194 2.81776 2.11565 2.27516 2.11648 2.27419 2.01573 1.98868 1.87519 1.90428 1.83036 1.83319 2.02524 2.06946 2.09488 1.95219 1.91571 1.91676 1.89760 1.89131 1.88900 1.96564 1.89075 1.87704 1.91509 1.92007 1.89349 2.03826 2.03200 1.87645 2.06109 1.66661 1.68842 2.20883 2.23682 1.83741 2.28317 1.85430 2.14570 2.28369 1.85430 2.14519 1.93990 2.11143 2.23094 1.93887 2.12035 2.22318 1.79709 1.80291 2.76468 1.94938 2.10116 2.22790 1.95433 2.07975 2.24340 1.97319 2.18073 2.12564 1.95674 2.19315 2.13231 -2.65672 0.50469 -0.43174 2.72967 1.59131 -1.53046 2.43883 0.17224 -1.78407 -2.43786 -0.15657 1.79786 3.06696 0.91356 -1.09290 -1.35213 0.75570 2.83044 1.33897 -2.83638 -0.76165 1.06551 -3.11005 -1.02816 -1.61863 0.48900 2.57089 3.11609 0.54825 -1.32119 -0.49436 -3.06220 1.35155 -0.38261 1.71760 -2.48533 -3.12376 0.06035 0.00168 -3.09740 3.12375 -0.05725 -0.00133 3.10085 0.00009 3.13746 -3.13685 0.00052 -0.00140 3.09404 -3.13880 -0.04335 0.00050 -3.09880 3.13829 0.03899 -0.12189 2.91481 0.08302 3.12783 0.02777 -2.99667 -3.00834 0.25040 0.23187 -2.86291 -3.02338 0.16504 0.56181 -2.48940 -2.70423 0.52776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001130 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.072137e-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 1 2 3 3 3 4 4 4 8 8 11 11 11 14 14 15 15 15 16 16 19 20 23 24 26 26 27 28 28 30 30 14 23 24 25 8 4 8 11 5 6 7 9 10 12 13 25 19 20 16 17 19 18 20 21 22 27 26 27 30 28 29 33 31 32 1.5819 1.5071 1.5041 1.2903 1.1052 1.4453 1.4444 1.3671 1.1055 1.0999 1.1003 1.0981 1.1014 1.0921 1.0929 1.9477 1.3406 1.3411 1.3583 1.085 1.3815 1.085 1.3823 1.0149 1.014 1.2922 1.2925 1.4916 1.488 1.4911 1.1196 1.204 1.12 1.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 23 23 24 4 4 8 3 3 3 5 5 6 2 2 2 3 3 9 3 3 3 12 12 13 1 1 19 16 16 17 15 15 18 14 14 15 14 14 16 1 1 1 24 24 27 23 23 26 27 27 29 26 26 31 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 23 24 25 26 26 26 27 27 27 28 28 28 30 30 30 23 24 25 24 25 25 8 11 11 5 6 7 6 7 7 3 9 10 9 10 10 12 13 25 13 25 25 19 20 20 17 19 19 18 20 20 15 21 21 16 22 22 27 26 11 27 30 30 26 28 28 29 33 33 31 32 32 115.492 113.9439 107.4458 109.1069 104.8654 105.0357 116.0353 118.5699 120.0284 111.8516 109.7629 109.8225 108.7238 108.3635 108.2322 112.6231 108.3324 107.5457 109.7267 110.0119 108.4888 116.7832 116.4251 107.5147 118.0917 95.494 96.7342 126.5582 128.1588 105.2756 130.8162 106.2436 122.9397 130.8459 106.2436 122.9101 111.1479 120.9766 127.823 111.0892 121.487 127.3792 102.9654 103.299 158.4011 111.6916 120.3883 127.6482 111.9751 119.1615 128.5366 113.0566 124.9456 121.79 112.1135 125.658 122.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 25 25 14 24 25 14 23 25 14 23 24 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 12 13 1 1 20 20 1 1 19 19 17 17 19 19 16 16 17 17 15 15 18 18 1 1 1 1 24 24 30 30 24 24 27 27 23 23 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 23 23 24 24 26 26 26 26 26 26 26 26 27 27 27 14 14 14 14 14 14 23 23 23 24 24 24 25 25 25 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 25 25 25 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 27 27 26 26 27 27 27 27 30 30 30 30 28 28 28 19 20 19 20 19 20 27 27 27 26 26 26 11 11 11 5 6 7 5 6 7 2 9 10 2 9 10 12 13 25 12 13 25 1 1 1 15 21 15 21 16 22 16 22 18 20 18 20 14 21 14 21 14 22 14 22 26 28 27 30 23 28 23 28 31 32 31 32 29 33 29 -152.2174 28.9168 -24.7356 156.3987 91.1824 -87.6834 139.7387 9.8723 -102.214 -139.681 -8.9738 103.0001 175.8244 52.4455 -62.5136 -77.4588 43.3106 162.1857 76.7214 -162.5091 -43.634 61.0412 -178.2001 -58.9163 -92.7395 28.0192 147.3029 178.5528 31.4275 -75.6785 -28.3202 -175.4455 77.4486 -22.0318 98.3033 -142.5071 -178.9798 3.4575 0.0957 -177.467 178.9797 -3.2802 -0.0759 177.6642 0.0052 179.7641 -179.7288 0.0301 -0.08 177.2743 -179.8401 -2.4858 0.0284 -177.5463 179.8112 2.2365 -6.9874 167.0017 4.7574 179.2125 1.5932 -171.6932 -172.364 14.3496 13.283 -164.0349 -173.2281 9.454 32.1941 -142.6261 -154.9375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0243802142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.95029999999997 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8879,-.0175,-.0977;2.5813,.5177,-.6448;1.8817,2.5295,-.6006;1.9952,2.8285,.8088;1.5099,2.0571,1.435;3.0563,2.8957,1.0908;1.5207,3.7979,1.0233;2.7671,1.5062,-1.1036;2.6433,1.4102,-2.1908;3.8138,1.7769,-.8947;.6802,2.7505,-1.2186;.6231,2.5226,-2.2849;.0731,3.571,-.8288;-2.4636,-.0597,.0585;-4.6405,-.3667,-.3961;-4.5528,.1745,.8467;-5.5046,-.6657,-.9802;-5.3249,.4407,1.561;-3.3432,-.4995,-.8519;-3.2049,.3503,1.0975;-3.0298,-.9017,-1.7295;-2.778,.7038,1.9467;-.1125,-.1355,1.1936;-.3551,-1.0308,-1.0799;-.5362,1.2971,-.6474;.6963,-1.493,-.4929;.8544,-.9305,.8829;2.0129,-1.0702,1.8129;1.7304,-.9409,2.8884;1.51,-2.5627,-1.1349;1.2623,-2.6902,-2.2194;2.3086,-3.2647,-.5721;3.1574,-1.2102,1.4683; 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1.203965 2.030541 3.374155 4.419922 3.018444 0.000000 C10H15BN5O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.95029999999997 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8681,.0281,-.1116;2.6386,.5389,-.6057;1.7957,2.4947,-.6246;1.9404,2.849,.7691;1.5137,2.0776,1.4362;3.0056,2.9757,1.0119;1.4264,3.8015,.9673;2.724,1.5092,-1.1279;2.5433,1.3424,-2.1982;3.7582,1.8654,-.9996;.571,2.6446,-1.2135;.5004,2.3913,-2.2735;-.0539,3.4578,-.836;-2.4426,-.0196,.033;-4.6158,-.3384,-.4332;-4.5376,.2005,.8112;-5.4753,-.6417,-1.022;-5.315,.4601,1.5222;-3.3156,-.462,-.8832;-3.1921,.3843,1.0691;-2.9955,-.8627,-1.759;-2.7712,.736,1.922;-.095,-.0688,1.1786;-.3148,-.9684,-1.093;-.5589,1.183,-.5968;.7538,-1.4,-.508;.8963,-.8364,.8657;2.0549,-.9434,1.7982;1.7633,-.8366,2.8738;1.6011,-2.4366,-1.1575;1.3379,-2.5809,-2.2365;2.4439,-3.0982,-.6095;3.2064,-1.0368,1.4595; 0.5453341 0.2790762 0.2291266 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= 344 343 344 344 344 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 343 343 344 344 MxSgAt= 33 MxSgA2= 33. 1 0.7643 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9961 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 1.84D-01 1.10D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 2.35D-02 4.41D-02. 96 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 1.19D-03 1.12D-02. 96 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 3.12D-05 8.92D-04. 96 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 4.74D-07 7.67D-05. 96 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 4.82D-09 6.82D-06. 96 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 3.89D-11 5.10D-07. 76 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 3.26D-13 4.57D-08. 18 vectors produced by pass 8 Test12= 3.43D-14 1.00D-09 XBig12= 2.88D-15 3.47D-09. 2 vectors produced by pass 9 Test12= 3.43D-14 1.00D-09 XBig12= 3.50D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 768 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 222.236 -18.208 195.843 6.181 -2.368 171.948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 B H N C H H H C H H C H H C C C H H N N H H N N H C C C H C H O O 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 13 1 13 1 17 17 0.03993 0.00503 0.07596 -0.00705 0.00526 0.00076 0.00166 -0.00394 0.00067 0.00134 0.13283 -0.00491 -0.00437 -0.01516 -0.00073 -0.00046 -0.00006 -0.00008 0.00674 0.00646 -0.00037 -0.00036 -0.00185 -0.00262 -0.02321 0.00628 0.00559 -0.00432 -0.00008 -0.00507 -0.00002 0.00851 0.00932 57.27544 22.47575 24.54242 -7.92775 23.51051 3.40215 7.43345 -4.43420 2.99461 5.99418 149.32993 -21.96503 -19.51106 -17.03875 -0.82254 -0.52030 -0.27281 -0.35185 2.17819 2.08701 -1.63484 -1.60506 -0.59896 -0.84738 -103.74770 7.06299 6.28398 -4.85715 -0.34622 -5.69782 -0.07996 -5.16137 -5.64745 20.43730 8.01991 8.75735 -2.82882 8.38914 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-0.0029 -9.0E-4 0.0038 -0.383 -0.125 0.508 -0.137 -0.045 0.181 -0.128 -0.042 0.17 16 C 13 -0.3659 0.6483 0.6678 -0.0192 0.7121 -0.7018 0.9305 0.2696 0.2481 -7.0E-4 -6.0E-4 0.0012 -0.363 -0.299 0.662 -0.13 -0.107 0.236 -0.121 -0.1 0.221 17 H 1 0.4823 -0.0334 0.8753 0.0397 0.9991 0.0163 0.8751 -0.0269 -0.4832 -8.0E-4 -5.0E-4 0.0013 -0.405 -0.284 0.689 -0.144 -0.101 0.246 -0.135 -0.095 0.23 18 H 1 -0.133 0.353 0.9261 0.9909 0.0671 0.1168 -0.0209 0.9332 -0.3587 -0.0258 -0.0226 0.0484 -0.995 -0.872 1.866 -0.355 -0.311 0.666 -0.332 -0.291 0.623 19 N 14 0.2469 0.3928 0.8858 0.969 -0.1015 -0.2251 0.0015 0.914 -0.4057 -0.025 -0.022 0.0469 -0.964 -0.847 1.81 -0.344 -0.302 0.646 -0.321 -0.282 0.604 20 N 14 -0.3973 0.8277 -0.3964 0.9177 0.3575 -0.1732 0.0016 0.4326 0.9016 -0.0016 -1.0E-4 0.0017 -0.865 -0.057 0.923 -0.309 -0.02 0.329 -0.289 -0.019 0.308 21 H 1 -0.4752 0.8558 -0.2045 0.8682 0.4185 -0.2665 0.1425 0.3042 0.9419 -0.0017 0.0 0.0016 -0.886 0.013 0.873 -0.316 0.005 0.312 -0.296 0.004 0.291 22 H 1 0.5676 -0.3586 0.7411 -0.4798 0.5875 0.6517 0.6691 0.7255 -0.1614 -0.0469 -0.0318 0.0787 -1.809 -1.225 3.034 -0.645 -0.437 1.082 -0.603 -0.409 1.012 23 N 14 -0.6439 0.7566 0.1139 0.2611 0.0773 0.9622 0.7192 0.6493 -0.2473 -0.0434 -0.0351 0.0785 -1.674 -1.352 3.026 -0.597 -0.483 1.08 -0.558 -0.451 1.009 24 N 14 -0.0238 0.3612 0.9322 0.8367 -0.5032 0.2163 0.5472 0.7851 -0.2902 -0.027 -0.0242 0.0512 -14.415 -12.917 27.331 -5.143 -4.609 9.752 -4.808 -4.308 9.117 25 H 1 0.4169 0.0831 0.9051 -0.6738 0.6967 0.2463 0.6101 0.7125 -0.3465 -0.0306 -0.0272 0.0578 -4.111 -3.649 7.761 -1.467 -1.302 2.769 -1.371 -1.217 2.589 26 C 13 -0.1519 0.4524 0.8788 0.8261 -0.43 0.3642 0.5426 0.7813 -0.3084 -0.0268 -0.0239 0.0507 -3.598 -3.212 6.81 -1.284 -1.146 2.43 -1.2 -1.071 2.271 27 C 13 0.3238 0.9258 0.1949 -0.6309 0.0577 0.7738 0.7051 -0.3735 0.6028 -0.0071 0.002 0.005 -0.948 0.271 0.677 -0.338 0.097 0.241 -0.316 0.09 0.226 28 C 13 0.7581 -0.4372 -0.4839 0.5343 0.8418 0.0764 0.3739 -0.3165 0.8718 -0.0013 -8.0E-4 0.0021 -0.679 -0.44 1.119 -0.242 -0.157 0.399 -0.227 -0.147 0.373 29 H 1 0.724 0.6194 -0.3036 0.2603 0.1624 0.9518 -0.6388 0.7681 0.0437 -0.0075 0.0018 0.0057 -1.005 0.235 0.77 -0.359 0.084 0.275 -0.335 0.078 0.257 30 C 13 0.9703 0.1514 0.1885 -0.0642 -0.5901 0.8047 -0.2331 0.793 0.5629 -0.0014 -0.001 0.0025 -0.751 -0.557 1.308 -0.268 -0.199 0.467 -0.251 -0.186 0.436 31 H 1 0.281 0.0751 0.9568 -0.5571 0.8245 0.0989 0.7814 0.5608 -0.2736 -0.0468 -0.0451 0.0919 3.384 3.263 -6.647 1.208 1.164 -2.372 1.129 1.088 -2.217 32 O 17 -4.01871479e+00 1.74086684e+00 3.94941442e-03 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 32 33 5 1 7 6 1 1 1 6 1 1 6 1 1 6 6 6 1 1 7 7 1 1 7 7 1 6 6 6 1 6 1 8 8 0.007779512 0.019146268 -0.008486555 -0.000662399 -0.000130883 0.000452051 -0.004219486 0.000733700 -0.001998118 -0.000109671 0.000664635 0.000722163 -0.000141729 -0.000467552 -0.000480333 -0.000171880 -0.000066023 -0.000126447 0.000041983 -0.000142281 0.000009561 0.000601360 -0.000725376 -0.000695353 0.000022546 -0.000051022 0.000116216 -0.000219408 0.000165502 -0.000020331 -0.000201465 -0.006281949 0.004526786 0.000146307 0.000305708 0.000042464 0.000282484 0.000105018 -0.000248998 0.003006754 0.003183440 -0.001499026 0.000218855 -0.000098648 -0.000085708 0.000173524 -0.000029537 0.000121257 0.000012583 -0.000056793 0.000021676 0.000008458 -0.000049497 0.000018231 -0.000768368 -0.000543889 -0.000754822 -0.000642792 0.000173997 0.001034928 0.000072646 0.000057603 0.000042566 0.000025751 0.000006669 -0.000105345 -0.003742856 0.005363850 -0.002586714 -0.004007872 0.006059558 -0.000763696 -0.003787623 -0.024524306 0.010393946 0.004042260 -0.000776713 0.002200909 0.003304941 -0.002328280 -0.002000070 -0.001448076 -0.000101912 -0.000715163 0.000001979 0.000095389 0.000164428 -0.001290569 0.000887516 0.000967229 -0.000009703 -0.000002652 -0.000169290 0.000833176 -0.000642593 0.000009771 0.000848778 0.000071050 -0.000108212 0.024524306 0.003875069 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7629 0.7608 0.7604 0.7596 0.7598 0.7596 0.7599 0.7596 0.7596 open 1 1 1 -838.187849463478 -838.187851223581 -0.000001760104 -838.187851342033 -0.000000118452 -838.187851346590 -0.000000004557 -838.187851348686 -0.000000002095 -838.187851348956 -0.000000000271 -838.187851349099 -0.000000000142 -838.187851349119 -0.000000000020 -838.187851349142 -0.000000000023 -838.187851349151 -0.000000000009 -838.187851349 10 0.7596 8.300062575852e+02 -4.529527296513e+03 1.572476409589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617312 LenY= 1572497846 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. 0.7596 (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 32 33 B H N C H H H C H H C H H C C C H H N N H H N N H C C C H C H O O 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 13 1 13 1 17 17 0.03057 0.00488 0.07418 -0.00772 0.00540 0.00082 0.00170 -0.00478 0.00055 0.00150 0.15751 -0.00523 -0.00458 -0.01169 -0.00061 -0.00039 -0.00005 -0.00006 0.00525 0.00503 -0.00029 -0.00029 0.00068 -0.00019 -0.01788 0.00430 0.00380 -0.00354 -0.00008 -0.00404 -0.00002 0.00722 0.00842 43.85551 21.79443 23.96921 -8.67851 24.11748 3.64807 7.59143 -5.37288 2.45735 6.70339 177.06616 -23.38957 -20.45395 -13.14469 -0.68092 -0.44286 -0.20789 -0.27008 1.69573 1.62477 -1.29801 -1.27616 0.21971 -0.06213 -79.93807 4.83801 4.27000 -3.97750 -0.34348 -4.53948 -0.09817 -4.37973 -5.10167 15.64874 7.77679 8.55281 -3.09671 8.60572 1.30172 2.70881 -1.91718 0.87684 2.39194 63.18161 -8.34598 -7.29848 -4.69035 -0.24297 -0.15802 -0.07418 -0.09637 0.60508 0.57976 -0.46316 -0.45537 0.07840 -0.02217 -28.52389 1.72632 1.52364 -1.41927 -0.12256 -1.61980 -0.03503 -1.56280 -1.82040 14.62862 7.26984 7.99527 -2.89484 8.04472 1.21687 2.53223 -1.79220 0.81968 2.23601 59.06291 -7.80192 -6.82270 -4.38460 -0.22713 -0.14772 -0.06934 -0.09009 0.56563 0.54197 -0.43297 -0.42568 0.07329 -0.02072 -26.66447 1.61379 1.42432 -1.32675 -0.11457 -1.51421 -0.03275 -1.46092 -1.70173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.013477 0.001188 -0.057541 -0.004497 -0.004353 -0.000107 -0.004803 0.007810 0.001180 0.007781 -0.075918 -0.034315 -0.003202 -0.005168 0.000218 -0.000391 0.000932 0.000805 -0.017446 -0.017134 -0.000048 -0.000115 0.002199 0.006641 -0.005100 -0.000803 -0.004525 0.002275 -0.000710 -0.000419 -0.001099 0.024756 -0.030997 0.022864 0.004474 0.250290 -0.008869 -0.004094 -0.003848 -0.000834 -0.002424 -0.000550 -0.002816 0.267103 -0.011438 0.027867 0.005919 0.001095 0.001836 -0.000420 -0.000511 0.030222 0.026760 -0.000519 -0.001022 0.034462 0.021783 0.024823 0.015771 0.019417 -0.004718 -0.000513 0.000135 0.001282 0.004117 0.050243 -0.009387 -0.005662 -0.192749 0.013366 0.008446 0.003955 0.005638 -0.005386 -0.000630 -0.004965 -0.191185 0.045752 -0.024664 -0.000750 -0.001313 -0.001444 -0.000512 -0.000294 -0.012775 -0.009626 0.000567 0.001138 -0.036661 -0.028424 -0.019723 -0.014968 -0.014891 0.002443 0.001223 0.000284 -0.000182 -0.028873 -0.019245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.012390 -0.004870 0.365193 0.000971 0.000007 0.002278 0.001267 -0.009510 -0.005017 -0.004379 0.395098 0.017305 -0.022333 0.004012 0.000634 0.000546 0.000526 0.000057 -0.001209 -0.000643 0.000812 0.000778 0.053553 0.057179 0.032879 0.026677 0.022902 -0.002663 -0.000243 -0.005108 -0.000769 0.051501 -0.015834 -0.005674 0.000219 -0.161694 0.005360 0.002732 0.006912 0.001448 -0.004215 -0.006018 -0.002186 -0.193521 -0.001690 -0.028205 -0.001599 -0.000116 -0.000630 0.000336 -0.000788 0.000979 -0.000509 -0.000076 -0.000402 -0.017084 -0.020249 -0.013340 -0.013999 -0.008418 0.000790 0.001045 0.001442 -0.000488 -0.026547 0.005564 -0.018695 -0.000303 -0.246885 0.007163 -0.001250 0.002009 0.007390 0.006071 0.004734 0.000105 -0.290643 0.010520 0.011150 -0.003706 -0.001159 -0.001846 0.000055 -0.000020 -0.019934 -0.021825 0.001060 0.000447 -0.013128 -0.025248 -0.021585 -0.018181 -0.015787 -0.002412 -0.000967 0.001719 0.001428 -0.021467 -0.042975 -0.0018 0.4169 0.909 0.963 -0.2442 0.1138 0.2694 0.8756 -0.401 -0.018 -0.0173 0.0352 -3.073 -2.96 6.033 -1.097 -1.056 2.153 -1.025 -0.987 2.013 1 B 11 -0.0162 0.0221 0.9996 0.8123 0.5833 2.0E-4 -0.583 0.812 -0.0274 -0.0057 -0.0023 0.008 -3.027 -1.232 4.258 -1.08 -0.439 1.519 -1.01 -0.411 1.42 2 H 1 -0.214 0.5122 0.8318 0.8283 -0.3562 0.4325 0.5179 0.7815 -0.348 -0.3032 -0.299 0.6022 -11.693 -11.534 23.227 -4.172 -4.115 8.288 -3.9 -3.847 7.748 3 N 14 0.1064 0.9475 -0.3015 0.9634 -0.1732 -0.2046 0.2461 0.2687 0.9313 -0.011 -0.0058 0.0168 -1.481 -0.78 2.261 -0.529 -0.278 0.807 -0.494 -0.26 0.754 4 C 13 0.9263 -0.3079 -0.2169 0.3205 0.9469 0.0245 0.1978 -0.0923 0.9759 -0.005 -0.0041 0.0091 -2.665 -2.2 4.865 -0.951 -0.785 1.736 -0.889 -0.734 1.623 5 H 1 0.7599 -0.4683 -0.4508 0.2675 0.8574 -0.4397 0.5924 0.2136 0.7768 -0.0056 -0.0042 0.0098 -2.993 -2.224 5.217 -1.068 -0.793 1.862 -0.998 -0.742 1.74 6 H 1 -0.3421 0.8078 -0.4801 0.9317 0.2252 -0.2849 0.122 0.5448 0.8296 -0.0058 -0.0049 0.0107 -3.075 -2.636 5.711 -1.097 -0.94 2.038 -1.026 -0.879 1.905 7 H 1 0.2268 0.7291 -0.6458 0.5622 0.4434 0.6981 0.7953 -0.5214 -0.3093 -0.0108 -0.0049 0.0157 -1.444 -0.661 2.105 -0.515 -0.236 0.751 -0.482 -0.22 0.702 8 C 13 0.5431 -0.2107 0.8128 0.5456 0.8244 -0.1509 0.6382 -0.5254 -0.5627 -0.0059 -0.0047 0.0106 -3.137 -2.527 5.664 -1.119 -0.902 2.021 -1.046 -0.843 1.889 9 H 1 0.273 0.3968 0.8764 0.232 0.8569 -0.4603 0.9336 -0.329 -0.1419 -0.0056 -0.0041 0.0097 -2.987 -2.165 5.152 -1.066 -0.773 1.838 -0.996 -0.722 1.719 10 H 1 0.8162 -0.2951 0.4967 -0.2734 0.56 0.782 0.5089 0.7741 -0.3764 -0.3365 -0.3317 0.6682 -45.158 -44.505 89.664 -16.114 -15.881 31.994 -15.063 -14.845 29.909 11 C 13 0.8713 -0.4853 0.0732 0.4904 0.8556 -0.1657 0.0178 0.1803 0.9834 -0.0441 -0.0036 0.0477 -23.527 -1.897 25.424 -8.395 -0.677 9.072 -7.848 -0.633 8.481 12 H 1 0.5855 0.0562 0.8087 0.6159 0.6178 -0.4888 -0.5271 0.7843 0.3271 -0.0443 -0.0032 0.0475 -23.641 -1.717 25.358 -8.436 -0.613 9.048 -7.886 -0.573 8.458 13 H 1 0.9553 -0.284 0.0826 0.0371 0.3919 0.9193 0.2934 0.8751 -0.3849 -0.0065 -0.0024 0.0089 -0.872 -0.321 1.193 -0.311 -0.115 0.426 -0.291 -0.107 0.398 14 C 13 -0.0684 0.385 0.9204 0.927 -0.3166 0.2013 0.3689 0.8669 -0.3352 -0.0018 -0.0 0.0018 -0.24 -0.003 0.243 -0.086 -0.001 0.087 -0.08 -0.001 0.081 15 C 13 0.1876 0.3765 0.9072 0.9551 -0.2856 -0.0789 0.2294 0.8813 -0.4131 -0.0023 -5.0E-4 0.0028 -0.314 -0.067 0.382 -0.112 -0.024 0.136 -0.105 -0.022 0.127 16 C 13 -0.3636 0.6944 0.621 0.0587 -0.6482 0.7592 0.9297 0.3125 0.1949 -6.0E-4 -5.0E-4 0.0012 -0.345 -0.284 0.629 -0.123 -0.101 0.225 -0.115 -0.095 0.21 17 H 1 0.4633 -0.0433 0.8851 -0.0106 0.9985 0.0544 0.8861 0.0346 -0.4622 -7.0E-4 -5.0E-4 0.0012 -0.377 -0.273 0.65 -0.134 -0.098 0.232 -0.126 -0.091 0.217 18 H 1 -0.1461 0.3578 0.9223 0.9889 0.078 0.1264 -0.0267 0.9305 -0.3653 -0.0207 -0.0174 0.0381 -0.797 -0.672 1.469 -0.284 -0.24 0.524 -0.266 -0.224 0.49 19 N 14 0.2456 0.4125 0.8772 0.9694 -0.0982 -0.2252 -0.0068 0.9056 -0.424 -0.02 -0.017 0.037 -0.773 -0.654 1.426 -0.276 -0.233 0.509 -0.258 -0.218 0.476 20 N 14 -0.4514 0.7903 -0.4144 0.8423 0.2241 -0.4902 0.2945 0.5703 0.7668 -0.0015 2.0E-4 0.0013 -0.821 0.114 0.707 -0.293 0.041 0.252 -0.274 0.038 0.236 21 H 1 -0.4989 0.8407 -0.2107 0.8396 0.5291 0.1232 -0.2151 0.1154 0.9698 -0.0016 3.0E-4 0.0013 -0.852 0.169 0.683 -0.304 0.06 0.244 -0.284 0.056 0.228 22 H 1 0.5767 -0.2609 0.7742 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-0.659 -0.438 1.098 -0.235 -0.156 0.392 -0.22 -0.146 0.366 29 H 1 0.6793 0.6542 -0.3325 0.2836 0.1838 0.9412 -0.6768 0.7337 0.0606 -0.006 0.0011 0.005 -0.811 0.142 0.669 -0.289 0.051 0.239 -0.271 0.047 0.223 30 C 13 0.9663 0.1879 0.1759 -0.0502 -0.533 0.8447 -0.2524 0.825 0.5056 -0.0013 -0.0011 0.0024 -0.714 -0.563 1.276 -0.255 -0.201 0.455 -0.238 -0.188 0.426 31 H 1 0.3111 0.0972 0.9454 -0.5999 0.7916 0.116 0.7371 0.6033 -0.3046 -0.0398 -0.0381 0.0779 2.881 2.754 -5.635 1.028 0.983 -2.011 0.961 0.919 -1.88 32 O 17 PT23452S 2024-09-26T10:46:35.000 -19.23553 -19.23132 -14.54821 -14.54695 -14.46233 -14.40188 -14.40120 -10.39551 -10.38278 -10.38212 -10.36435 -10.35989 -10.31671 -10.31332 -10.31212 -10.31030 -10.31026 -6.80582 -1.18348 -1.12015 -1.11405 -1.04354 -1.03484 -1.01694 -0.92084 -0.90561 -0.80245 -0.79651 -0.79200 -0.76850 -0.75879 -0.71275 -0.70037 -0.66564 -0.65555 -0.62540 -0.59520 -0.59026 -0.58219 -0.57077 -0.57013 -0.56729 -0.56280 -0.55141 -0.54576 -0.52006 -0.50731 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2.84797 2.86077 2.87505 2.89119 2.89840 2.90749 2.93429 2.93905 2.95342 2.96485 2.98061 2.99666 3.01591 3.04868 3.10004 3.10747 3.13730 3.15269 3.16249 3.22919 3.26085 3.28738 3.29991 3.31440 3.36667 3.39971 3.43176 3.52134 3.59707 3.64807 3.67818 3.71566 3.74847 -19.23513 -19.23085 -14.54791 -14.54663 -14.45778 -14.40148 -14.40076 -10.39563 -10.38276 -10.38211 -10.36444 -10.35999 -10.31691 -10.31352 -10.31176 -10.30986 -10.30291 -6.80500 -1.18308 -1.11935 -1.11317 -1.04285 -1.02394 -1.01521 -0.91953 -0.90537 -0.80116 -0.79163 -0.78465 -0.76622 -0.75864 -0.71180 -0.69990 -0.65457 -0.65391 -0.62515 -0.59386 -0.58915 -0.58193 -0.57018 -0.56959 -0.56308 -0.55496 -0.54721 -0.53940 -0.51890 -0.50642 -0.49121 -0.47303 -0.46940 -0.46794 -0.46237 -0.45400 -0.45288 -0.45017 -0.44694 -0.43243 -0.37938 -0.36657 -0.36171 -0.34112 -0.31888 -0.31393 -0.30665 -0.30003 0.00689 0.04202 0.04488 0.06295 0.09183 0.10643 0.11964 0.14414 0.14866 0.15701 0.16464 0.18803 0.19062 0.20083 0.20743 0.21260 0.21790 0.21965 0.23161 0.23447 0.23994 0.24673 0.25983 0.26174 0.26881 0.29018 0.29681 0.30165 0.33255 0.34221 0.34439 0.36590 0.38904 0.39775 0.39882 0.40754 0.41270 0.42486 0.43839 0.44114 0.45181 0.49022 0.49642 0.51054 0.51387 0.51756 0.51993 0.52837 0.53884 0.55049 0.55620 0.56380 0.58543 0.60429 0.61245 0.62038 0.62977 0.63589 0.64878 0.65629 0.67107 0.68173 0.69129 0.70302 0.70777 0.71579 0.71738 0.73531 0.74209 0.74265 0.74793 0.75318 0.75622 0.76359 0.77052 0.77242 0.77967 0.78647 0.79086 0.80173 0.80451 0.80598 0.81072 0.81629 0.82684 0.82807 0.83096 0.85051 0.86737 0.88433 0.89027 0.90263 0.92421 0.93385 0.93953 0.96218 0.98615 0.99606 1.00822 1.02132 1.03436 1.05341 1.06556 1.08151 1.08941 1.09759 1.10762 1.11891 1.12812 1.14384 1.16129 1.17310 1.18158 1.20093 1.20949 1.22075 1.22701 1.24778 1.25328 1.28355 1.30115 1.31033 1.31986 1.34362 1.34611 1.35337 1.35440 1.38592 1.38979 1.40035 1.42122 1.44647 1.45882 1.50552 1.52025 1.52332 1.54220 1.54745 1.55876 1.57854 1.59598 1.60145 1.61834 1.63048 1.63805 1.64780 1.66618 1.67727 1.69045 1.70160 1.72118 1.75372 1.76451 1.77128 1.78485 1.79361 1.80702 1.83110 1.85612 1.85995 1.86331 1.86722 1.87847 1.89350 1.89952 1.90271 1.91519 1.91930 1.92472 1.93702 1.94644 1.94973 1.95778 1.97677 1.98167 1.98486 2.00286 2.00700 2.04188 2.05139 2.07235 2.08040 2.08849 2.09775 2.09942 2.12108 2.13220 2.13801 2.16479 2.18654 2.20594 2.24124 2.24898 2.25930 2.28237 2.29176 2.30546 2.36097 2.38122 2.38384 2.38587 2.40244 2.40870 2.42685 2.43044 2.46977 2.48447 2.49571 2.50079 2.53056 2.54264 2.55296 2.61551 2.62901 2.64254 2.68487 2.70295 2.71003 2.72331 2.72883 2.74659 2.76125 2.76455 2.78406 2.78810 2.79117 2.80472 2.82618 2.83524 2.84941 2.86313 2.87647 2.89282 2.90358 2.90904 2.93569 2.94017 2.95717 2.96585 2.98171 2.99960 3.01994 3.05756 3.10077 3.10811 3.14219 3.15791 3.16315 3.22993 3.26201 3.28810 3.30555 3.31616 3.37319 3.40010 3.43231 3.52161 3.59736 3.64844 3.67835 3.71618 3.74896 2-A. -4.17319719e+00 1.51301920e+00 -7.09301229e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.6072 3.8457 -0.0180 11.2828 -83.4009 -113.1631 -97.8639 13.5578 -4.5941 4.6371 14.7417 -15.0205 0.2787 13.5578 -4.5941 4.6371 -202.2989 24.8849 4.9276 -25.4719 36.0840 -10.2649 -22.7976 -3.2621 11.9144 -11.6552 -3334.5415 -1900.8554 -760.7864 159.3413 -72.5362 66.6133 29.8923 -12.5036 14.3855 -1060.6758 -688.3259 -425.2207 83.4143 30.9303 -12.0512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -838.1878513 0.759626 0. 0.750047 8.776E-9 2.21E-6 11.2456002,-11.5076372,0.262037,9.7894042,-3.2732944,3.4012859 C01 [X(C10H15B1N5O2)] -4.1514001 1.5718519 0.0033791 0.000004461 0.000009887 0.000000849 0.000000104 -0.000000918 0.000001116 -0.000004677 -0.000003668 0.000002442 0.000000276 0.000000496 0.000003163 -0.000001519 0.000000807 -0.000000224 -0.000000365 0.000000579 0.000000450 -0.000000164 0.000000498 0.000000224 0.000002160 -0.000000327 -0.000001424 0.000000135 -0.000000511 0.000000245 0.000000358 0.000000595 0.000000056 0.000002759 0.000003869 0.000000500 -0.000000229 -0.000000075 0.000000240 0.000000568 0.000000065 0.000000328 -0.000000614 0.000000778 -0.000000568 0.000000702 0.000000044 -0.000001627 -0.000000539 0.000000014 -0.000001969 0.000000315 -0.000000270 -0.000001465 -0.000000477 -0.000000101 -0.000001463 0.000000636 -0.000000279 -0.000000145 -0.000000287 -0.000000452 -0.000000412 0.000000432 0.000000072 -0.000000898 -0.000000688 0.000000384 -0.000000906 0.000000645 0.000001673 0.000000607 0.000000507 0.000001645 0.000000480 -0.000004070 -0.000013801 -0.000005586 -0.000000151 0.000000525 0.000000692 0.000000925 -0.000001333 -0.000000520 -0.000001223 0.000000077 0.000001666 -0.000000617 0.000000066 0.000000443 -0.000000166 0.000000111 0.000000351 0.000001096 0.000000050 0.000000526 0.000000091 -0.000000087 0.000001251 -0.000000382 -0.000000415 0.000001580 232.95029999999997 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8731,.0067,-.0939;2.6408,.4723,-.5813;1.8256,2.4398,-.5838;1.9743,2.7799,.813;1.5362,2.0089,1.4731;3.041,2.8895,1.0576;1.4736,3.7378,1.0191;2.7403,1.4457,-1.0951;2.5581,1.2908,-2.1669;3.7794,1.7862,-.963;.6036,2.6122,-1.1722;.5302,2.3691,-2.2344;-.0101,3.4308,-.788;-2.4483,-.0199,.0492;-4.6254,-.3039,-.4212;-4.5406,.223,.8279;-5.4886,-.5899,-1.0131;-5.3148,.4874,1.5407;-3.3267,-.442,-.8713;-3.1928,.3855,1.0883;-3.0116,-.8396,-1.7504;-2.7676,.7238,1.9445;-.1025,-.1122,1.1958;-.3332,-.9889,-1.0837;-.5473,1.1614,-.569;.7287,-1.4407,-.5017;.8781,-.891,.8769;2.0343,-1.0225,1.8092;1.7435,-.9209,2.8855;1.5618,-2.4834,-1.1596;1.2974,-2.6146,-2.24;2.3947,-3.1615,-.6169;3.1847,-1.1292,1.4704; Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 93 C1[X(C10H15BN5O2)] 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 0 0 232.95029999999997 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8731,.0067,-.0939;2.6408,.4723,-.5813;1.8256,2.4398,-.5838;1.9743,2.7799,.813;1.5362,2.0089,1.4731;3.041,2.8895,1.0576;1.4736,3.7378,1.0191;2.7403,1.4457,-1.0951;2.5581,1.2908,-2.1669;3.7794,1.7862,-.963;.6036,2.6122,-1.1722;.5302,2.3691,-2.2344;-.0101,3.4308,-.788;-2.4483,-.0199,.0492;-4.6254,-.3039,-.4212;-4.5406,.223,.8279;-5.4886,-.5899,-1.0131;-5.3148,.4874,1.5407;-3.3267,-.442,-.8713;-3.1928,.3855,1.0883;-3.0116,-.8396,-1.7504;-2.7676,.7238,1.9445;-.1025,-.1122,1.1958;-.3332,-.9889,-1.0837;-.5473,1.1614,-.569;.7287,-1.4407,-.5017;.8781,-.891,.8769;2.0343,-1.0225,1.8092;1.7435,-.9209,2.8855;1.5618,-2.4834,-1.1596;1.2974,-2.6146,-2.24;2.3947,-3.1615,-.6169;3.1847,-1.1292,1.4704; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 12 1 12 1 16 16 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 0 1 0 1 0 0 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "7_TS_TMA.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 1 2 3 3 3 4 4 4 8 8 11 11 11 14 14 15 15 15 16 16 19 20 23 24 26 26 27 28 28 30 30 14 23 24 25 8 4 8 11 5 6 7 9 10 12 13 25 19 20 16 17 19 18 20 21 22 27 26 27 30 28 29 33 31 32 1.5819 1.5071 1.5041 1.2903 1.1052 1.4453 1.4444 1.3671 1.1055 1.0999 1.1003 1.0981 1.1014 1.0921 1.0929 1.9477 1.3406 1.3411 1.3583 1.085 1.3815 1.085 1.3823 1.0149 1.014 1.2922 1.2925 1.4916 1.488 1.4911 1.1196 1.204 1.12 1.2035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 14 23 23 24 4 4 8 3 3 3 5 5 6 2 2 2 3 3 9 3 3 3 12 12 13 1 1 19 16 16 17 15 15 18 14 14 15 14 14 16 1 1 1 24 24 27 23 23 26 27 27 29 26 26 31 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 23 24 25 26 26 26 27 27 27 28 28 28 30 30 30 23 24 25 24 25 25 8 11 11 5 6 7 6 7 7 3 9 10 9 10 10 12 13 25 13 25 25 19 20 20 17 19 19 18 20 20 15 21 21 16 22 22 27 26 11 27 30 30 26 28 28 29 33 33 31 32 32 115.492 113.9439 107.4458 109.1069 104.8654 105.0357 116.0353 118.5699 120.0284 111.8516 109.7629 109.8225 108.7238 108.3635 108.2322 112.6231 108.3324 107.5457 109.7267 110.0119 108.4888 116.7832 116.4251 107.5147 118.0917 95.494 96.7342 126.5582 128.1588 105.2756 130.8162 106.2436 122.9397 130.8459 106.2436 122.9101 111.1479 120.9766 127.823 111.0892 121.487 127.3792 102.9654 103.299 158.4011 111.6916 120.3883 127.6482 111.9751 119.1615 128.5366 113.0566 124.9456 121.79 112.1135 125.658 122.1727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 24 24 25 25 14 24 25 14 23 25 14 23 24 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 12 13 1 1 20 20 1 1 19 19 17 17 19 19 16 16 17 17 15 15 18 18 1 1 1 1 24 24 30 30 24 24 27 27 23 23 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 23 23 24 24 26 26 26 26 26 26 26 26 27 27 27 27 14 14 14 14 14 14 23 23 23 24 24 24 25 25 25 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 25 25 25 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 27 27 26 26 27 27 27 27 30 30 30 30 28 28 28 28 19 20 19 20 19 20 27 27 27 26 26 26 11 11 11 5 6 7 5 6 7 2 9 10 2 9 10 12 13 25 12 13 25 1 1 1 15 21 15 21 16 22 16 22 18 20 18 20 14 21 14 21 14 22 14 22 26 28 27 30 23 28 23 28 31 32 31 32 29 33 29 33 -152.2174 28.9168 -24.7356 156.3987 91.1824 -87.6834 139.7387 9.8723 -102.214 -139.681 -8.9738 103.0001 175.8244 52.4455 -62.5136 -77.4588 43.3106 162.1857 76.7214 -162.5091 -43.634 61.0412 -178.2001 -58.9163 -92.7395 28.0192 147.3029 178.5528 31.4275 -75.6785 -28.3202 -175.4455 77.4486 -22.0318 98.3033 -142.5071 -178.9798 3.4575 0.0957 -177.467 178.9797 -3.2802 -0.0759 177.6642 0.0052 179.7641 -179.7288 0.0301 -0.08 177.2743 -179.8401 -2.4858 0.0284 -177.5463 179.8112 2.2365 -6.9874 167.0017 4.7574 179.2125 1.5932 -171.6932 -172.364 14.3496 13.283 -164.0349 -173.2281 9.454 32.1941 -142.6261 -154.9375 30.2423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00991 0.00039 0.00096 0.00157 0.00201 0.00320 0.00382 0.00541 0.00803 0.00872 0.00915 0.00993 0.01149 0.01290 0.01439 0.01614 0.01978 0.02082 0.02164 0.02284 0.02697 0.03652 0.03789 0.04528 0.04998 0.05589 0.05625 0.05861 0.05950 0.06065 0.06276 0.06341 0.07366 0.07669 0.08413 0.09764 0.10006 0.10503 0.10691 0.11146 0.12169 0.12792 0.12941 0.13063 0.13413 0.14431 0.15478 0.16435 0.17164 0.17347 0.17401 0.17644 0.18722 0.19412 0.20698 0.21135 0.21666 0.21895 0.22817 0.23942 0.24452 0.26145 0.27744 0.29477 0.30514 0.30641 0.31514 0.31946 0.32509 0.33050 0.33952 0.34347 0.34518 0.35061 0.36166 0.36592 0.36628 0.38478 0.38588 0.39272 0.39543 0.42949 0.43790 0.46073 0.47552 0.47990 0.48758 0.49505 0.59497 0.60181 0.66366 0.92048 0.93084 R16 R4 D10 D7 A45 1 0.92140 -0.17020 0.12404 -0.11868 -0.11547 A24 D3 D2 D12 D9 Angle between quadratic step and forces= 78.96 degrees. 1 2 0.00034690 0.00000052 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.98926 2.84809 2.84231 2.43838 2.08847 2.73117 2.72954 2.58352 2.08905 2.07847 2.07932 2.07516 2.08136 2.06383 2.06528 3.68057 2.53337 2.53423 2.56688 2.05043 2.61059 2.05043 2.61220 1.91791 1.91626 2.44189 2.44239 2.81880 2.81194 2.81776 2.11565 2.27516 2.11648 2.27419 2.01572 1.98870 1.87528 1.90428 1.83025 1.83322 2.02520 2.06944 2.09489 1.95218 1.91572 1.91676 1.89759 1.89130 1.88901 1.96564 1.89076 1.87703 1.91509 1.92007 1.89349 2.03825 2.03200 1.87649 2.06109 1.66668 1.68833 2.20886 2.23679 1.83741 2.28317 1.85430 2.14570 2.28369 1.85430 2.14519 1.93990 2.11144 2.23093 1.93887 2.12035 2.22319 1.79708 1.80291 2.76462 1.94939 2.10117 2.22788 1.95433 2.07976 2.24339 1.97321 2.18071 2.12564 1.95675 2.19315 2.13232 -2.65670 0.50469 -0.43172 2.72967 1.59143 -1.53036 2.43890 0.17230 -1.78397 -2.43789 -0.15662 1.79769 3.06871 0.91535 -1.09107 -1.35191 0.75591 2.83067 1.33904 -2.83632 -0.76156 1.06537 -3.11018 -1.02828 -1.61861 0.48903 2.57092 3.11633 0.54851 -1.32084 -0.49428 -3.06210 1.35173 -0.38453 1.71572 -2.48722 -3.12379 0.06035 0.00167 -3.09738 3.12379 -0.05725 -0.00132 3.10083 0.00009 3.13748 -3.13686 0.00053 -0.00140 3.09402 -3.13880 -0.04339 0.00050 -3.09877 3.13830 0.03903 -0.12195 2.91473 0.08303 3.12785 0.02781 -2.99661 -3.00832 0.25045 0.23183 -2.86295 -3.02340 0.16500 0.56189 -2.48930 -2.70417 0.52783 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00006 0.00005 0.00005 0.00004 -0.00003 -0.00004 -0.00008 -0.00006 -0.00008 0.00004 0.00004 0.00013 -0.00154 -0.00159 -0.00162 -0.00042 -0.00041 -0.00043 -0.00013 -0.00012 -0.00014 -0.00028 -0.00032 -0.00030 -0.00058 -0.00061 -0.00060 -0.00037 -0.00039 -0.00052 -0.00006 -0.00008 -0.00022 0.00192 0.00187 0.00189 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00007 0.00007 0.00007 0.00007 0.00006 0.00005 0.00007 0.00006 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00005 0.00000 0.00009 -0.00002 0.00005 0.00004 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00012 -0.00000 -0.00007 0.00017 -0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00006 0.00005 0.00005 0.00004 -0.00003 -0.00004 -0.00008 -0.00006 -0.00008 0.00004 0.00004 0.00013 -0.00154 -0.00159 -0.00162 -0.00042 -0.00041 -0.00043 -0.00013 -0.00012 -0.00014 -0.00028 -0.00032 -0.00030 -0.00058 -0.00061 -0.00060 -0.00037 -0.00039 -0.00052 -0.00006 -0.00008 -0.00022 0.00192 0.00187 0.00189 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00007 0.00007 0.00007 0.00007 0.00006 0.00005 0.00007 0.00006 2.98926 2.84808 2.84230 2.43836 2.08847 2.73117 2.72955 2.58349 2.08904 2.07847 2.07932 2.07516 2.08136 2.06383 2.06527 3.68031 2.53337 2.53423 2.56688 2.05043 2.61059 2.05043 2.61220 1.91791 1.91625 2.44190 2.44240 2.81878 2.81193 2.81776 2.11565 2.27517 2.11648 2.27419 2.01573 1.98866 1.87523 1.90428 1.83034 1.83320 2.02525 2.06948 2.09492 1.95218 1.91571 1.91676 1.89760 1.89131 1.88900 1.96562 1.89074 1.87704 1.91509 1.92009 1.89349 2.03827 2.03200 1.87637 2.06109 1.66661 1.68850 2.20882 2.23683 1.83741 2.28317 1.85430 2.14570 2.28369 1.85430 2.14519 1.93990 2.11143 2.23094 1.93887 2.12036 2.22318 1.79709 1.80291 2.76468 1.94938 2.10118 2.22788 1.95434 2.07976 2.24339 1.97321 2.18071 2.12563 1.95676 2.19314 2.13231 -2.65664 0.50475 -0.43167 2.72971 1.59140 -1.53040 2.43882 0.17225 -1.78405 -2.43785 -0.15658 1.79782 3.06717 0.91376 -1.09269 -1.35233 0.75550 2.83024 1.33891 -2.83644 -0.76170 1.06509 -3.11050 -1.02858 -1.61919 0.48841 2.57033 3.11597 0.54812 -1.32136 -0.49435 -3.06219 1.35152 -0.38261 1.71759 -2.48533 -3.12379 0.06034 0.00167 -3.09739 3.12378 -0.05724 -0.00133 3.10083 0.00009 3.13747 -3.13685 0.00053 -0.00140 3.09402 -3.13880 -0.04338 0.00050 -3.09878 3.13829 0.03902 -0.12190 2.91479 0.08302 3.12784 0.02778 -2.99665 -3.00835 0.25041 0.23191 -2.86288 -3.02333 0.16507 0.56195 -2.48924 -2.70410 0.52789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001489 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.217683e-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 1 2 3 3 3 4 4 4 8 8 11 11 11 14 14 15 15 15 16 16 19 20 23 24 26 26 27 28 28 30 30 14 23 24 25 8 4 8 11 5 6 7 9 10 12 13 25 19 20 16 17 19 18 20 21 22 27 26 27 30 28 29 33 31 32 1.5819 1.5071 1.5041 1.2903 1.1052 1.4453 1.4444 1.3671 1.1055 1.0999 1.1003 1.0981 1.1014 1.0921 1.0929 1.9477 1.3406 1.3411 1.3583 1.085 1.3815 1.085 1.3823 1.0149 1.014 1.2922 1.2925 1.4916 1.488 1.4911 1.1196 1.204 1.12 1.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 23 23 24 4 4 8 3 3 3 5 5 6 2 2 2 3 3 9 3 3 3 12 12 13 1 1 19 16 16 17 15 15 18 14 14 15 14 14 16 1 1 1 24 24 27 23 23 26 27 27 29 26 26 31 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 23 24 25 26 26 26 27 27 27 28 28 28 30 30 30 23 24 25 24 25 25 8 11 11 5 6 7 6 7 7 3 9 10 9 10 10 12 13 25 13 25 25 19 20 20 17 19 19 18 20 20 15 21 21 16 22 22 27 26 11 27 30 30 26 28 28 29 33 33 31 32 32 115.492 113.9439 107.4458 109.1069 104.8654 105.0357 116.0353 118.5699 120.0284 111.8516 109.7629 109.8225 108.7238 108.3635 108.2322 112.6231 108.3324 107.5457 109.7267 110.0119 108.4888 116.7832 116.4251 107.5147 118.0917 95.494 96.7342 126.5582 128.1588 105.2756 130.8162 106.2436 122.9397 130.8459 106.2436 122.9101 111.1479 120.9766 127.823 111.0892 121.487 127.3792 102.9654 103.299 158.4011 111.6916 120.3883 127.6482 111.9751 119.1615 128.5366 113.0566 124.9456 121.79 112.1135 125.658 122.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 25 25 14 24 25 14 23 25 14 23 24 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 12 13 1 1 20 20 1 1 19 19 17 17 19 19 16 16 17 17 15 15 18 18 1 1 1 1 24 24 30 30 24 24 27 27 23 23 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 23 23 24 24 26 26 26 26 26 26 26 26 27 27 27 14 14 14 14 14 14 23 23 23 24 24 24 25 25 25 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 25 25 25 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 27 27 26 26 27 27 27 27 30 30 30 30 28 28 28 19 20 19 20 19 20 27 27 27 26 26 26 11 11 11 5 6 7 5 6 7 2 9 10 2 9 10 12 13 25 12 13 25 1 1 1 15 21 15 21 16 22 16 22 18 20 18 20 14 21 14 21 14 22 14 22 26 28 27 30 23 28 23 28 31 32 31 32 29 33 29 -152.2174 28.9168 -24.7356 156.3987 91.1824 -87.6834 139.7387 9.8723 -102.214 -139.681 -8.9738 103.0001 175.8244 52.4455 -62.5136 -77.4588 43.3106 162.1857 76.7214 -162.5091 -43.634 61.0412 -178.2001 -58.9163 -92.7395 28.0192 147.3029 178.5528 31.4275 -75.6785 -28.3202 -175.4455 77.4486 -22.0318 98.3033 -142.5071 -178.9798 3.4575 0.0957 -177.467 178.9797 -3.2802 -0.0759 177.6642 0.0052 179.7641 -179.7288 0.0301 -0.08 177.2743 -179.8401 -2.4858 0.0284 -177.5463 179.8112 2.2365 -6.9874 167.0017 4.7574 179.2125 1.5932 -171.6932 -172.364 14.3496 13.283 -164.0349 -173.2281 9.454 32.1941 -142.6261 -154.9375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 345 A 327 A 327 555 345 66 65 1288.8819965319 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0252185418 0.000000 3.577977 0.000000 3.666430 2.129747 0.000000 4.076835 2.777360 1.445271 0.000000 3.502741 2.793230 2.121377 1.105478 0.000000 4.995646 2.947748 2.091300 1.099878 1.792326 0.000000 4.546123 3.819388 2.092384 1.100327 1.788640 1.782621 0.000000 4.016141 1.105168 1.444411 2.451061 2.891807 2.609401 3.365727 0.000000 4.209411 1.786260 2.088773 3.382011 3.848296 3.631266 4.161086 1.098130 0.000000 5.056409 1.780001 2.094819 2.720318 3.319040 2.417710 3.613052 1.101406 1.784962 0.000000 3.183045 3.013041 1.367138 2.418209 2.869021 3.315034 2.612633 2.435527 2.560355 3.288034 0.000000 3.483083 3.284092 2.099392 3.397152 3.858424 4.172749 3.653601 2.652360 2.297756 3.537373 1.092133 0.000000 3.598748 3.977797 2.096034 2.631409 3.086317 3.606653 2.358217 3.405774 3.616154 4.134616 1.092897 1.873836 0.000000 1.581850 5.151535 4.971559 5.289697 4.692495 6.293892 5.517469 5.511625 5.629612 6.562747 4.211136 4.449006 4.307343 0.000000 3.779336 7.309323 7.012118 7.388427 6.848585 8.435536 7.457115 7.600566 7.562656 8.677699 6.034130 6.083896 5.948486 2.245434 0.000000 3.787734 7.322600 6.887308 6.998641 6.366557 8.040080 6.968586 7.629127 7.778200 8.652881 6.014280 6.300541 5.781598 2.245724 1.358336 0.000000 4.743803 8.209875 7.928474 8.389559 7.891976 9.441818 8.445831 8.477302 8.343729 9.567835 6.884332 6.817165 6.799372 3.270662 1.085043 2.224661 0.000000 4.757249 8.233743 7.701294 7.675617 7.018231 8.707588 7.544522 8.529319 8.739213 9.521485 6.848511 7.208081 6.498200 3.270914 2.224918 1.085039 2.777203 0.000000 2.612610 6.044084 5.910426 6.427875 5.928836 7.440878 6.639858 6.357769 6.269905 7.447750 4.986561 4.963467 5.099566 1.340602 1.381465 2.191646 2.171609 3.261013 0.000000 2.630971 6.068434 5.674489 5.701497 5.014652 6.717924 5.746139 6.410310 6.669961 7.401380 4.947792 5.369909 4.787911 1.341057 2.192329 1.382314 3.261655 2.172079 2.131424 0.000000 2.834328 5.919281 5.959356 6.673143 6.260018 7.643622 6.981438 6.223850 5.977799 7.323408 5.031806 4.803622 5.307727 2.056169 2.158255 3.180330 2.596384 4.230430 1.014915 3.097084 0.000000 2.873761 5.974440 5.516713 5.290840 4.516242 6.262298 5.284760 6.332194 6.751887 7.241887 4.964371 5.571896 4.732704 2.060887 3.178691 2.154298 4.228163 2.589801 3.098495 1.014039 4.019454 0.000000 1.507144 3.320463 3.660212 3.581028 2.694687 4.348644 4.163917 3.969438 4.511623 4.830441 3.678091 4.280624 4.061663 2.612638 4.807113 4.465921 5.841063 5.257992 3.844142 3.131963 4.203868 2.891764 0.000000 1.504087 3.351406 4.082384 4.808880 4.361009 5.568813 5.479777 3.920880 3.837933 4.962717 3.721948 3.653173 4.441328 2.587608 4.396730 4.777544 5.171304 5.820889 3.050431 3.844944 2.764221 4.246099 2.453121 0.000000 1.290336 3.261764 2.695404 3.299666 3.037998 4.302080 3.639283 3.341522 3.494811 4.389273 1.947673 2.322389 2.342450 2.321872 4.335885 4.333360 5.261240 5.256769 3.222899 3.216670 3.387103 3.382103 2.221325 2.221307 0.000000 2.197061 2.705856 4.033328 4.592718 4.056043 5.150555 5.448358 3.567821 3.685115 4.464495 4.109812 4.189976 4.935483 3.523518 5.474071 5.683424 6.296067 6.664285 4.192885 4.608820 3.988841 4.784679 2.310261 1.292458 2.898834 0.000000 2.194343 2.663077 3.758385 3.831608 3.032825 4.359226 4.669151 3.579996 4.104504 4.355441 4.067706 4.519894 4.715793 3.536728 5.684916 5.532224 6.648140 6.379051 4.575822 4.271554 4.694188 4.127771 1.292191 2.306640 2.886936 1.491644 0.000000 3.624147 2.883842 4.213942 3.931194 3.090383 4.108758 4.857917 3.876194 4.629724 4.314951 4.913885 5.487793 5.545884 4.918979 7.059972 6.763418 8.046576 7.507427 6.021866 5.461219 6.177871 5.111415 2.402260 3.738305 4.133964 2.686961 1.491095 0.000000 4.072366 3.842516 4.830839 4.247889 3.259079 4.420851 5.025943 4.737011 5.575072 5.126810 5.499708 6.205614 5.958771 5.140728 7.202617 6.710569 8.222663 7.321952 6.328507 5.413256 6.641503 4.892902 2.629948 4.480129 4.638627 3.573959 2.187312 1.119552 0.000000 3.642143 3.199197 4.963800 5.635977 5.207024 5.997710 6.592333 4.102554 4.031349 4.815187 5.184902 5.076046 6.130823 4.859054 6.601270 6.965187 7.301680 7.962685 5.305422 5.990803 4.895643 6.218152 3.733706 2.414613 4.252236 1.488014 2.674076 3.342385 4.340241 0.000000 4.023456 3.752973 5.344999 6.235382 5.934759 6.649027 7.141887 4.458556 4.104470 5.211324 5.379646 5.042400 6.353333 5.099299 6.612652 7.179579 7.187094 8.224174 5.289196 6.343515 4.685961 6.721570 4.475126 2.576630 4.522525 2.173316 3.586349 4.412951 5.416539 1.119993 0.000000 4.581505 3.642289 5.630272 6.125535 5.642566 6.311614 7.150260 4.644843 4.717226 5.149467 6.070591 6.056470 7.019361 5.811023 7.582006 7.851193 8.301649 8.798087 6.339984 6.834433 5.992114 6.950266 4.338237 3.518528 5.229275 2.397978 3.112369 3.254389 4.208458 1.203450 2.034225 0.000000 4.494828 2.658955 4.336443 4.144720 3.544773 4.042420 5.178774 3.661861 4.413442 3.843776 5.257677 5.745436 6.008390 5.914447 8.078201 7.869027 9.037994 8.652159 6.953735 6.566036 6.989444 6.252088 3.451868 4.349554 4.830494 3.165143 2.393637 1.203965 2.030541 3.374155 4.419922 3.018444 0.000000 C10H15BN5O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.95029999999997 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8681,.0281,-.1116;2.6386,.5389,-.6057;1.7957,2.4947,-.6246;1.9404,2.849,.7691;1.5137,2.0776,1.4362;3.0056,2.9757,1.0119;1.4264,3.8015,.9673;2.724,1.5092,-1.1279;2.5433,1.3424,-2.1982;3.7582,1.8654,-.9996;.571,2.6446,-1.2135;.5004,2.3913,-2.2735;-.0539,3.4578,-.836;-2.4426,-.0196,.033;-4.6158,-.3384,-.4332;-4.5376,.2005,.8112;-5.4753,-.6417,-1.022;-5.315,.4601,1.5222;-3.3156,-.462,-.8832;-3.1921,.3843,1.0691;-2.9955,-.8627,-1.759;-2.7712,.736,1.922;-.095,-.0688,1.1786;-.3148,-.9684,-1.093;-.5589,1.183,-.5968;.7538,-1.4,-.508;.8963,-.8364,.8657;2.0549,-.9434,1.7982;1.7633,-.8366,2.8738;1.6011,-2.4366,-1.1575;1.3379,-2.5809,-2.2365;2.4439,-3.0982,-.6095;3.2064,-1.0368,1.4595; 0.5453341 0.2790762 0.2291266 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= 344 343 343 344 344 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -838.187851349144 -838.187851349 1 0.7596 8.300062564569e+02 -4.529527300377e+03 1.572476414581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617312 LenY= 1572497846 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. 0.7596 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9961 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 2.13D+02 9.01D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 4.00D+01 1.22D+00. 99 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 1.56D+00 2.15D-01. 99 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 4.05D-02 3.22D-02. 99 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 6.15D-04 2.78D-03. 99 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 6.50D-06 3.17D-04. 99 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 6.72D-08 2.29D-05. 74 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 6.43D-10 2.00D-06. 14 vectors produced by pass 8 Test12= 3.43D-14 1.00D-09 XBig12= 5.83D-12 1.74D-07. 3 vectors produced by pass 9 Test12= 3.43D-14 1.00D-09 XBig12= 5.10D-14 1.54D-08. 1 vectors produced by pass 10 Test12= 3.43D-14 1.00D-09 XBig12= 5.08D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 785 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.100 -1.500 194.478 1.597 -5.479 143.433 219.864 -19.651 183.475 7.223 0.575 170.233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 B H N C H H H C H H C H H C C C H H N N H H N N H C C C H C H O O 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 13 1 13 1 17 17 0.03057 0.00488 0.07418 -0.00772 0.00540 0.00082 0.00170 -0.00478 0.00055 0.00150 0.15751 -0.00523 -0.00458 -0.01169 -0.00061 -0.00039 -0.00005 -0.00006 0.00525 0.00503 -0.00029 -0.00029 0.00068 -0.00019 -0.01788 0.00430 0.00380 -0.00354 -0.00008 -0.00404 -0.00002 0.00723 0.00842 43.85547 21.79442 23.96922 -8.67851 24.11748 3.64808 7.59142 -5.37286 2.45734 6.70340 177.06587 -23.38951 -20.45391 -13.14473 -0.68093 -0.44286 -0.20789 -0.27008 1.69573 1.62478 -1.29802 -1.27617 0.21974 -0.06212 -79.93831 4.83806 4.27000 -3.97753 -0.34348 -4.53955 -0.09817 -4.37979 -5.10171 15.64872 7.77679 8.55281 -3.09671 8.60572 1.30173 2.70881 -1.91717 0.87684 2.39194 63.18151 -8.34596 -7.29846 -4.69037 -0.24297 -0.15802 -0.07418 -0.09637 0.60508 0.57976 -0.46316 -0.45537 0.07841 -0.02217 -28.52398 1.72634 1.52364 -1.41928 -0.12256 -1.61982 -0.03503 -1.56282 -1.82042 14.62861 7.26984 7.99527 -2.89484 8.04473 1.21687 2.53223 -1.79219 0.81968 2.23601 59.06282 -7.80190 -6.82269 -4.38461 -0.22713 -0.14772 -0.06934 -0.09009 0.56564 0.54197 -0.43297 -0.42568 0.07330 -0.02072 -26.66455 1.61380 1.42432 -1.32676 -0.11457 -1.51423 -0.03275 -1.46094 -1.70175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.013477 0.001188 -0.057541 -0.004497 -0.004353 -0.000107 -0.004803 0.007810 0.001180 0.007781 -0.075918 -0.034315 -0.003202 -0.005168 0.000218 -0.000391 0.000932 0.000805 -0.017446 -0.017134 -0.000048 -0.000115 0.002199 0.006642 -0.005100 -0.000803 -0.004525 0.002275 -0.000710 -0.000419 -0.001099 0.024756 -0.030998 0.022863 0.004474 0.250290 -0.008869 -0.004094 -0.003848 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Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C10H15BN5O2)] 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 0 0 232.95029999999997 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chk=7_TS_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 12 1 12 1 16 16 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 0 1 0 1 0 0 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "7_TS_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 873 A 768 A 768 1173 873 66 65 1288.8819965319 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0252185418 0.000000 3.577977 0.000000 3.666430 2.129747 0.000000 4.076835 2.777360 1.445271 0.000000 3.502741 2.793230 2.121377 1.105478 0.000000 4.995646 2.947748 2.091300 1.099878 1.792326 0.000000 4.546123 3.819388 2.092384 1.100327 1.788640 1.782621 0.000000 4.016141 1.105168 1.444411 2.451061 2.891807 2.609401 3.365727 0.000000 4.209411 1.786260 2.088773 3.382011 3.848296 3.631266 4.161086 1.098130 0.000000 5.056409 1.780001 2.094819 2.720318 3.319040 2.417710 3.613052 1.101406 1.784962 0.000000 3.183045 3.013041 1.367138 2.418209 2.869021 3.315034 2.612633 2.435527 2.560355 3.288034 0.000000 3.483083 3.284092 2.099392 3.397152 3.858424 4.172749 3.653601 2.652360 2.297756 3.537373 1.092133 0.000000 3.598748 3.977797 2.096034 2.631409 3.086317 3.606653 2.358217 3.405774 3.616154 4.134616 1.092897 1.873836 0.000000 1.581850 5.151535 4.971559 5.289697 4.692495 6.293892 5.517469 5.511625 5.629612 6.562747 4.211136 4.449006 4.307343 0.000000 3.779336 7.309323 7.012118 7.388427 6.848585 8.435536 7.457115 7.600566 7.562656 8.677699 6.034130 6.083896 5.948486 2.245434 0.000000 3.787734 7.322600 6.887308 6.998641 6.366557 8.040080 6.968586 7.629127 7.778200 8.652881 6.014280 6.300541 5.781598 2.245724 1.358336 0.000000 4.743803 8.209875 7.928474 8.389559 7.891976 9.441818 8.445831 8.477302 8.343729 9.567835 6.884332 6.817165 6.799372 3.270662 1.085043 2.224661 0.000000 4.757249 8.233743 7.701294 7.675617 7.018231 8.707588 7.544522 8.529319 8.739213 9.521485 6.848511 7.208081 6.498200 3.270914 2.224918 1.085039 2.777203 0.000000 2.612610 6.044084 5.910426 6.427875 5.928836 7.440878 6.639858 6.357769 6.269905 7.447750 4.986561 4.963467 5.099566 1.340602 1.381465 2.191646 2.171609 3.261013 0.000000 2.630971 6.068434 5.674489 5.701497 5.014652 6.717924 5.746139 6.410310 6.669961 7.401380 4.947792 5.369909 4.787911 1.341057 2.192329 1.382314 3.261655 2.172079 2.131424 0.000000 2.834328 5.919281 5.959356 6.673143 6.260018 7.643622 6.981438 6.223850 5.977799 7.323408 5.031806 4.803622 5.307727 2.056169 2.158255 3.180330 2.596384 4.230430 1.014915 3.097084 0.000000 2.873761 5.974440 5.516713 5.290840 4.516242 6.262298 5.284760 6.332194 6.751887 7.241887 4.964371 5.571896 4.732704 2.060887 3.178691 2.154298 4.228163 2.589801 3.098495 1.014039 4.019454 0.000000 1.507144 3.320463 3.660212 3.581028 2.694687 4.348644 4.163917 3.969438 4.511623 4.830441 3.678091 4.280624 4.061663 2.612638 4.807113 4.465921 5.841063 5.257992 3.844142 3.131963 4.203868 2.891764 0.000000 1.504087 3.351406 4.082384 4.808880 4.361009 5.568813 5.479777 3.920880 3.837933 4.962717 3.721948 3.653173 4.441328 2.587608 4.396730 4.777544 5.171304 5.820889 3.050431 3.844944 2.764221 4.246099 2.453121 0.000000 1.290336 3.261764 2.695404 3.299666 3.037998 4.302080 3.639283 3.341522 3.494811 4.389273 1.947673 2.322389 2.342450 2.321872 4.335885 4.333360 5.261240 5.256769 3.222899 3.216670 3.387103 3.382103 2.221325 2.221307 0.000000 2.197061 2.705856 4.033328 4.592718 4.056043 5.150555 5.448358 3.567821 3.685115 4.464495 4.109812 4.189976 4.935483 3.523518 5.474071 5.683424 6.296067 6.664285 4.192885 4.608820 3.988841 4.784679 2.310261 1.292458 2.898834 0.000000 2.194343 2.663077 3.758385 3.831608 3.032825 4.359226 4.669151 3.579996 4.104504 4.355441 4.067706 4.519894 4.715793 3.536728 5.684916 5.532224 6.648140 6.379051 4.575822 4.271554 4.694188 4.127771 1.292191 2.306640 2.886936 1.491644 0.000000 3.624147 2.883842 4.213942 3.931194 3.090383 4.108758 4.857917 3.876194 4.629724 4.314951 4.913885 5.487793 5.545884 4.918979 7.059972 6.763418 8.046576 7.507427 6.021866 5.461219 6.177871 5.111415 2.402260 3.738305 4.133964 2.686961 1.491095 0.000000 4.072366 3.842516 4.830839 4.247889 3.259079 4.420851 5.025943 4.737011 5.575072 5.126810 5.499708 6.205614 5.958771 5.140728 7.202617 6.710569 8.222663 7.321952 6.328507 5.413256 6.641503 4.892902 2.629948 4.480129 4.638627 3.573959 2.187312 1.119552 0.000000 3.642143 3.199197 4.963800 5.635977 5.207024 5.997710 6.592333 4.102554 4.031349 4.815187 5.184902 5.076046 6.130823 4.859054 6.601270 6.965187 7.301680 7.962685 5.305422 5.990803 4.895643 6.218152 3.733706 2.414613 4.252236 1.488014 2.674076 3.342385 4.340241 0.000000 4.023456 3.752973 5.344999 6.235382 5.934759 6.649027 7.141887 4.458556 4.104470 5.211324 5.379646 5.042400 6.353333 5.099299 6.612652 7.179579 7.187094 8.224174 5.289196 6.343515 4.685961 6.721570 4.475126 2.576630 4.522525 2.173316 3.586349 4.412951 5.416539 1.119993 0.000000 4.581505 3.642289 5.630272 6.125535 5.642566 6.311614 7.150260 4.644843 4.717226 5.149467 6.070591 6.056470 7.019361 5.811023 7.582006 7.851193 8.301649 8.798087 6.339984 6.834433 5.992114 6.950266 4.338237 3.518528 5.229275 2.397978 3.112369 3.254389 4.208458 1.203450 2.034225 0.000000 4.494828 2.658955 4.336443 4.144720 3.544773 4.042420 5.178774 3.661861 4.413442 3.843776 5.257677 5.745436 6.008390 5.914447 8.078201 7.869027 9.037994 8.652159 6.953735 6.566036 6.989444 6.252088 3.451868 4.349554 4.830494 3.165143 2.393637 1.203965 2.030541 3.374155 4.419922 3.018444 0.000000 C10H15BN5O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.95029999999997 AuxInfo=1/0/N:15,16,28,30,27,26,14,1,19,20,23,24,33,32;11,4,8,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.2,12.2,13.1,14.1;1.3/rA:33nB4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC3C3C3HC3HO1O1/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s1;;s15;s15;s16;s14s15;s14s16;s19;s20;s1;s1;s1;s24;s23s26;s27;s28;s26;s30;s30;s28;/rC:-.8681,.0281,-.1116;2.6386,.5389,-.6057;1.7957,2.4947,-.6246;1.9404,2.849,.7691;1.5137,2.0776,1.4362;3.0056,2.9757,1.0119;1.4264,3.8015,.9673;2.724,1.5092,-1.1279;2.5433,1.3424,-2.1982;3.7582,1.8654,-.9996;.571,2.6446,-1.2135;.5004,2.3913,-2.2735;-.0539,3.4578,-.836;-2.4426,-.0196,.033;-4.6158,-.3384,-.4332;-4.5376,.2005,.8112;-5.4753,-.6417,-1.022;-5.315,.4601,1.5222;-3.3156,-.462,-.8832;-3.1921,.3843,1.0691;-2.9955,-.8627,-1.759;-2.7712,.736,1.922;-.095,-.0688,1.1786;-.3148,-.9684,-1.093;-.5589,1.183,-.5968;.7538,-1.4,-.508;.8963,-.8364,.8657;2.0549,-.9434,1.7982;1.7633,-.8366,2.8738;1.6011,-2.4366,-1.1575;1.3379,-2.5809,-2.2365;2.4439,-3.0982,-.6095;3.2064,-1.0368,1.4595; 0.5453341 0.2790762 0.2291266 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= 864 864 864 864 864 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -838.677756817594 -838.891137398430 -0.213380580835 -839.112453227472 -0.221315829042 -839.112794761829 -0.000341534357 -839.112864587433 -0.000069825604 -839.112882021778 -0.000017434345 -839.112883522338 -0.000001500560 -839.112884114062 -0.000000591724 -839.112884295778 -0.000000181716 -839.112884398881 -0.000000103104 -839.112884449057 -0.000000050176 -839.112884464441 -0.000000015384 -839.112884466960 -0.000000002518 -839.112884467465 -0.000000000505 -839.112884467545 -0.000000000080 -839.112884467575 -0.000000000029 -839.112884468 16 0.7603 8.349336702522e+02 -4.535904401090e+03 1.573001068380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571321024 LenY= 1570558022 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. 0.7603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 B H N C H H H C H H C H H C C C H H N N H H N N H C C C H C H O O 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 13 1 13 1 17 17 0.02168 0.00503 0.03457 -0.00504 0.00572 0.00082 0.00162 -0.00229 0.00046 0.00154 0.07567 -0.00496 -0.00428 -0.00992 -0.00061 -0.00050 -0.00005 -0.00007 0.00217 0.00200 -0.00027 -0.00027 -0.00210 -0.00290 -0.02008 0.00008 0.00042 -0.00243 -0.00010 -0.00277 -0.00003 0.00241 0.00389 31.09460 22.47144 11.17069 -5.66109 25.55914 3.68199 7.24788 -2.57195 2.05155 6.86742 85.06841 -22.18781 -19.11551 -11.15353 -0.68443 -0.55959 -0.21979 -0.29755 0.70019 0.64543 -1.22605 -1.19415 -0.67915 -0.93769 -89.76345 0.08694 0.47766 -2.73180 -0.46313 -3.11239 -0.12549 -1.46291 -2.35850 11.09533 8.01837 3.98598 -2.02002 9.12014 1.31383 2.58622 -0.91774 0.73205 2.45047 30.35452 -7.91716 -6.82089 -3.97986 -0.24422 -0.19968 -0.07843 -0.10617 0.24985 0.23030 -0.43748 -0.42610 -0.24234 -0.33459 -32.02983 0.03102 0.17044 -0.97478 -0.16526 -1.11058 -0.04478 -0.52200 -0.84157 10.37204 7.49566 3.72614 -1.88833 8.52561 1.22818 2.41763 -0.85791 0.68432 2.29072 28.37577 -7.40106 -6.37625 -3.72042 -0.22830 -0.18666 -0.07332 -0.09925 0.23356 0.21529 -0.40897 -0.39833 -0.22654 -0.31278 -29.94186 0.02900 0.15933 -0.91123 -0.15448 -1.03818 -0.04186 -0.48797 -0.78671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.014306 0.001131 -0.055485 -0.004384 -0.004167 -0.000127 -0.004607 0.007696 0.001072 0.007815 -0.074900 -0.034211 -0.002508 -0.005521 0.000219 -0.000532 0.000885 0.000754 -0.017308 -0.016820 0.000040 -0.000068 0.003482 0.006998 -0.006025 -0.000993 -0.004868 0.001978 -0.000780 -0.000658 -0.001141 0.026230 -0.033053 0.023559 0.004436 0.262155 -0.008975 -0.004163 -0.003753 -0.000870 -0.002585 -0.000516 -0.002934 0.274699 -0.008421 0.026275 0.005965 0.001078 0.001986 -0.000389 -0.000467 0.030389 0.026065 -0.000483 -0.000920 0.037367 0.020992 0.025806 0.016463 0.021214 -0.004471 -0.000525 0.000477 0.001257 0.005094 0.053089 -0.009253 -0.005567 -0.206670 0.013359 0.008330 0.003880 0.005477 -0.005111 -0.000556 -0.004881 -0.199798 0.042632 -0.023767 -0.000443 -0.001297 -0.001455 -0.000496 -0.000288 -0.013081 -0.009245 0.000443 0.000987 -0.040849 -0.027989 -0.019780 -0.015469 -0.016346 0.002493 0.001305 0.000181 -0.000115 -0.031324 -0.020036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.012052 -0.004629 0.390710 0.000802 -0.000208 0.002235 0.001212 -0.009362 -0.004817 -0.004335 0.410009 0.018896 -0.019955 0.004363 0.000663 0.000534 0.000518 0.000055 -0.000957 -0.000621 0.000864 0.000753 0.058157 0.062051 0.033169 0.027925 0.024923 -0.003038 -0.000222 -0.004830 -0.000739 0.055977 -0.018301 -0.005558 0.000265 -0.171850 0.005032 0.002757 0.006951 0.001401 -0.004194 -0.005881 -0.002234 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2.74053 2.74673 2.75246 2.75824 2.77101 2.77663 2.79593 2.80322 2.81415 2.82151 2.84696 2.85239 2.86370 2.87214 2.87886 2.88461 2.90220 2.90476 2.90984 2.91869 2.93021 2.93201 2.93654 2.94919 2.95459 2.95645 2.97535 2.97943 2.98706 2.99975 3.00300 3.00700 3.01575 3.02152 3.03093 3.03283 3.03713 3.03985 3.05602 3.06143 3.06783 3.07537 3.08238 3.08999 3.09787 3.10414 3.10731 3.12300 3.12519 3.13339 3.13933 3.15080 3.15586 3.17201 3.17440 3.18054 3.18407 3.18706 3.19513 3.20017 3.20138 3.20458 3.22239 3.22559 3.23542 3.24502 3.25656 3.26401 3.27020 3.27056 3.28897 3.29587 3.30105 3.31095 3.31608 3.33363 3.34928 3.35639 3.36347 3.38157 3.39765 3.40968 3.41405 3.41989 3.42905 3.43721 3.44082 3.45175 3.45678 3.46476 3.46926 3.47612 3.48685 3.49247 3.49298 3.50225 3.51311 3.51441 3.51916 3.52630 3.53275 3.53799 3.54919 3.55478 3.56699 3.58744 3.58964 3.59557 3.60293 3.60461 3.61116 3.61819 3.62787 3.63442 3.63960 3.64878 3.65464 3.66064 3.67527 3.68695 3.69768 3.70197 3.71610 3.72655 3.73308 3.74355 3.75237 3.75367 3.76099 3.77297 3.78930 3.79247 3.79432 3.80470 3.81969 3.82352 3.83117 3.84288 3.85098 3.85463 3.86416 3.87825 3.88380 3.88439 3.89145 3.89617 3.91769 3.92078 3.93376 3.94286 3.95161 3.95381 3.96107 3.96989 3.97751 3.98566 3.98777 3.99554 4.01739 4.03390 4.04113 4.04484 4.05440 4.05952 4.07066 4.08667 4.09105 4.10387 4.10917 4.12374 4.13382 4.14134 4.14499 4.16298 4.16750 4.17073 4.18857 4.20095 4.20923 4.21715 4.22603 4.23705 4.25051 4.25520 4.27129 4.27453 4.29397 4.29558 4.30360 4.32138 4.33164 4.33480 4.34919 4.35473 4.36172 4.38216 4.38883 4.39500 4.39956 4.40965 4.41954 4.43731 4.44425 4.47000 4.47745 4.49433 4.50158 4.50936 4.52441 4.53937 4.55020 4.57718 4.61774 4.64520 4.65082 4.66058 4.67291 4.68389 4.69069 4.70061 4.70790 4.71410 4.73001 4.74775 4.75070 4.75422 4.76318 4.77204 4.78034 4.78626 4.79165 4.80501 4.82251 4.83739 4.84307 4.86109 4.86747 4.89894 4.91770 4.92301 4.94364 4.95197 4.95883 4.96698 4.97558 4.98947 4.99905 5.02331 5.02627 5.04018 5.05103 5.05770 5.06421 5.07389 5.08992 5.09812 5.11293 5.12547 5.12692 5.13585 5.14796 5.14891 5.16337 5.17450 5.17729 5.19281 5.21889 5.22436 5.25353 5.25750 5.26324 5.27315 5.28818 5.29281 5.30386 5.31786 5.32615 5.32778 5.33383 5.34544 5.35363 5.36005 5.37042 5.38203 5.39656 5.40416 5.41523 5.41782 5.42574 5.43114 5.43631 5.44693 5.49013 5.50106 5.50649 5.51412 5.53606 5.54047 5.54890 5.55239 5.57667 5.58293 5.59852 5.60323 5.62155 5.63506 5.65901 5.66679 5.68343 5.69960 5.71842 5.73359 5.73980 5.76161 5.76956 5.77593 5.78277 5.79150 5.79767 5.80769 5.82326 5.84416 5.86349 5.90342 5.91504 5.94330 5.94446 5.95601 6.04321 6.06747 6.10501 6.16157 6.22197 6.22874 6.27635 6.30674 6.32491 6.48231 6.49029 6.49200 6.52029 6.53874 6.66618 6.67267 6.73533 6.88604 6.90530 6.92212 6.94989 6.97978 7.00346 7.18072 7.19360 7.20219 7.23323 16.16354 22.96413 23.22761 23.31189 23.43212 23.54599 23.55714 23.58990 23.61941 23.71509 23.75238 32.52636 32.60032 32.99743 33.01632 33.04621 44.00970 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON212 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-839.1128845 S2=0.760321 S2-1=0. 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