Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 63 64 317 (5D, 7F) def2SVP 87 87 C1[X(C10H13BN7)] C1[X(C10H13BN7)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 228.96489999999994 0 2 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-2.1692,-.9417,-.3296;-.8743,-1.3788,-.2721;-.8025,.6996,-1.4029;1.6852,-.6709,1.4222;3.2999,-1.0701,.1061;3.791,.2566,-.1519;2.9639,.9833,-.3019;4.4001,.6095,.6943;4.419,.2604,-1.0543;2.6319,-1.2445,1.3756;2.3879,-2.3037,1.5301;3.2871,-.9097,2.1945;2.8829,-1.8298,-.9687;2.4949,-2.8249,-.7368;3.4322,-1.6895,-1.9039;-.4518,2.033,-.4809;-.8052,3.533,1.1489;.4208,3.7873,.6181;-1.3457,4.0247,1.9514;1.1596,4.5436,.8637;-1.3056,2.4564,.4508;.6072,2.8509,-.3837;-2.1937,1.9521,.5294;1.4224,2.7722,-.9794;-.0056,-.5008,-.8674;-2.246,.311,-.9701;-3.3055,-1.5805,.2359;-.428,-2.5826,.3579;-4.258,-2.0769,.6756;-.0232,-3.5507,.8494;-.6299,.9863,-2.5878; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=5_p_TMA.log chk=5_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 1 12.0000000 12.0000000 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 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 10 10 13 13 16 16 17 17 17 18 18 21 22 27 28 2 26 27 25 28 16 25 26 31 10 6 10 13 7 8 9 24 11 12 14 15 21 22 18 19 21 20 22 23 24 29 30 1.3679 1.409 1.421 1.3711 1.4301 1.6587 1.5371 1.5563 1.2312 1.1078 1.438 1.4451 1.3807 1.1111 1.1008 1.0994 2.4566 1.0978 1.1009 1.0929 1.0936 1.3327 1.3416 1.36 1.0853 1.3772 1.0855 1.3838 1.0244 1.0127 1.1606 1.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 14 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 7 2 1 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 24 25 26 26 27 27 25 28 28 25 26 31 26 31 31 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 15 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 22 3 3 110.7846 126.6258 122.479 112.1387 125.6582 122.1799 108.9395 104.0223 108.5498 100.8929 116.3856 117.1138 115.2653 118.1049 118.5447 111.9268 110.291 110.2129 107.8183 108.193 108.2851 111.6882 107.6811 108.6526 110.0452 109.9769 108.7171 116.2954 116.3192 118.4612 120.5643 134.209 105.1527 130.7569 106.01 123.2331 130.9609 106.111 122.9278 111.7108 116.9157 131.3733 111.0145 123.0477 125.9377 113.5463 108.838 107.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 6 1 2 6 1 2 7 27 28 7 27 28 24 29 30 24 29 30 2 30 4 2 30 4 -1 -1 -1 -2 -2 -2 188.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0014 178.6046 188.0358 180.5267 181.9233 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 26 26 27 27 2 27 1 28 25 25 26 26 31 31 16 26 31 16 25 31 10 10 10 13 13 13 6 6 6 13 13 13 6 6 10 10 5 8 9 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 18 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 2 2 2 2 26 26 25 25 16 16 16 16 16 16 25 25 25 26 26 26 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 24 24 24 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 24 24 25 28 25 28 3 3 3 3 21 22 21 22 21 22 2 2 2 1 1 1 7 8 9 7 8 9 4 11 12 4 11 12 14 15 14 15 22 22 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 7 7 -1.0232 177.2499 -177.2482 1.0249 1.4296 177.8385 0.1424 -178.1999 -102.164 74.1927 4.7913 -178.852 130.193 -53.4503 109.7556 0.6745 -127.1731 -114.1108 -1.2348 126.1364 -68.6054 51.4288 170.9395 79.7234 -160.2423 -40.7317 66.4271 -174.032 -54.2904 -81.755 37.7858 157.5275 -178.7044 34.422 -31.4236 -178.2972 48.5552 -77.8405 168.4657 177.0472 -3.0948 -0.248 179.61 -176.4247 3.6867 0.3256 -179.5629 -0.1039 -179.9122 179.9286 0.1204 0.0789 -179.7524 -179.8916 0.2771 -0.2836 179.601 179.8889 -0.2265 -79.0102 101.1183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 335 A 317 A 541 335 1200.0861280896 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 73 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00182 0.00303 0.00518 0.00598 0.00809 0.00969 0.01139 0.01419 0.01543 0.02086 0.02169 0.02229 0.02332 0.02372 0.02992 0.03519 0.03856 0.04472 0.04596 0.04867 0.05094 0.05392 0.05547 0.05971 0.06107 0.07170 0.07319 0.07451 0.07605 0.08109 0.08512 0.10269 0.11103 0.13100 0.14810 0.15646 0.15779 0.15966 0.15978 0.16008 0.16024 0.16148 0.16264 0.18025 0.19351 0.20663 0.21448 0.22181 0.22450 0.22855 0.23480 0.24253 0.24809 0.25304 0.26790 0.27629 0.28828 0.32627 0.33480 0.33786 0.33848 0.34154 0.34360 0.34469 0.34640 0.35347 0.35364 0.36922 0.38956 0.39526 0.42232 0.42715 0.43230 0.44011 0.45860 0.47317 0.48672 0.50346 0.54399 0.56587 0.59273 0.69857 0.78929 1.16733 1.27707 1.29100 -2.62393924e-08 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 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 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 2.85447 2.40701 2.73916 2.40780 2.73955 3.03170 2.89988 2.90027 2.32090 2.09520 2.72932 2.71678 2.60384 2.09375 2.08151 2.07520 6.45952 2.07779 2.08074 2.06411 2.06330 2.52700 2.52947 2.56878 2.05046 2.60715 2.05050 2.60979 1.92080 1.91704 2.18567 2.18589 1.95638 2.15774 2.16894 1.96075 2.16121 2.16106 1.92530 1.88452 1.89603 1.87488 1.93711 1.94547 2.01990 2.07556 2.06779 1.95694 1.92066 1.91769 1.89522 1.87832 1.89345 1.96291 1.88339 1.88348 1.92102 1.92361 1.88726 2.03913 2.04174 2.06928 2.19291 2.24941 1.84087 2.28375 1.85320 2.14623 2.28437 1.85388 2.14494 1.93963 2.10744 2.23477 1.93720 2.12690 2.21810 1.76722 1.81290 1.81617 3.37509 3.13689 3.13630 2.47676 3.14694 3.13987 0.01435 3.13732 -3.11053 0.01245 0.03868 -3.11976 -0.05876 3.10145 -2.47814 0.66281 -0.43415 2.70681 1.67816 -1.46407 2.13028 0.08032 -2.05050 -2.14847 -0.07212 2.05349 -1.16199 0.94939 3.03322 1.46595 -2.70585 -0.62202 1.23561 -2.94699 -0.86688 -1.39473 0.70586 2.78597 -3.12155 0.55791 -0.50767 -3.11139 0.12148 -1.80869 2.27743 3.13910 0.04898 -0.00198 -3.09210 -3.13872 -0.04163 0.00234 3.09942 0.00047 3.13994 -3.13892 0.00055 0.00089 3.08631 -3.13872 -0.05330 -0.00183 -3.09603 3.13785 0.04365 -1.18672 1.90278 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00041 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00008 0.00000 -0.00004 -0.00002 0.00002 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00005 -0.00000 -0.00001 -0.00003 -0.00002 -0.00005 0.00002 -0.00005 -0.00006 -0.00004 -0.00002 -0.00011 -0.00009 -0.00001 0.00006 0.00007 0.00004 -0.00018 -0.00009 -0.00015 -0.00006 -0.00016 -0.00007 -0.00005 -0.00007 -0.00009 0.00005 0.00005 0.00008 -0.00026 -0.00027 -0.00033 0.00004 0.00004 -0.00002 -0.00028 -0.00028 -0.00027 -0.00057 -0.00056 -0.00056 -0.00004 -0.00017 0.00026 0.00014 0.00006 0.00010 0.00006 0.00008 0.00006 0.00001 -0.00002 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00006 0.00004 -0.00004 -0.00001 -0.00000 0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00002 -0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00002 0.00004 0.00005 -0.00000 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00009 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00010 0.00005 -0.00000 -0.00003 0.00001 0.00007 -0.00006 -0.00006 -0.00006 -0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00008 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00011 -0.00001 0.00001 0.00028 0.00002 0.00007 -0.00011 0.00004 0.00004 0.00003 -0.00007 0.00013 0.00004 0.00003 -0.00007 -0.00007 0.00003 0.00017 0.00016 0.00011 0.00011 0.00022 0.00022 0.00008 0.00009 0.00002 0.00003 -0.00007 -0.00004 -0.00002 -0.00004 0.00003 -0.00041 -0.00043 -0.00036 -0.00033 -0.00035 -0.00034 0.00006 0.00004 0.00005 -0.00011 0.00005 -0.00051 -0.00035 0.00005 0.00003 0.00017 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00006 0.00000 -0.00006 -0.00005 0.00000 -0.00013 -0.00007 0.00007 0.00004 0.00001 -0.00002 0.00004 0.00011 0.00009 0.00016 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00032 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00012 0.00008 -0.00003 -0.00001 0.00002 0.00006 -0.00002 -0.00004 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00011 -0.00010 -0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00025 -0.00000 0.00002 -0.00009 -0.00001 -0.00002 -0.00002 -0.00009 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00007 -0.00001 0.00008 -0.00004 0.00005 0.00006 0.00015 0.00004 0.00001 -0.00007 0.00008 -0.00002 0.00003 -0.00028 -0.00031 -0.00030 -0.00037 -0.00039 -0.00039 -0.00060 -0.00063 -0.00061 -0.00051 -0.00053 -0.00051 -0.00015 -0.00011 -0.00025 -0.00021 0.00011 0.00013 0.00022 0.00003 0.00003 -0.00004 -0.00003 -0.00005 -0.00011 0.00002 -0.00004 -0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00000 0.00007 0.00004 0.00010 0.00002 -0.00005 2.85446 2.40701 2.73917 2.40778 2.73956 3.03173 2.89991 2.90026 2.32090 2.09520 2.72935 2.71678 2.60385 2.09375 2.08151 2.07520 6.45920 2.07779 2.08075 2.06411 2.06330 2.52700 2.52946 2.56877 2.05046 2.60717 2.05050 2.60979 1.92080 1.91704 2.18567 2.18589 1.95638 2.15774 2.16893 1.96076 2.16117 2.16109 1.92518 1.88460 1.89599 1.87487 1.93713 1.94553 2.01988 2.07552 2.06780 1.95691 1.92066 1.91767 1.89522 1.87837 1.89346 1.96290 1.88338 1.88347 1.92102 1.92364 1.88727 2.03913 2.04171 2.06928 2.19301 2.24931 1.84086 2.28378 1.85320 2.14620 2.28438 1.85387 2.14493 1.93963 2.10746 2.23474 1.93721 2.12688 2.21811 1.76717 1.81290 1.81618 3.37534 3.13689 3.13631 2.47667 3.14693 3.13985 0.01433 3.13724 -3.11051 0.01240 0.03870 -3.11977 -0.05875 3.10153 -2.47815 0.66289 -0.43419 2.70685 1.67822 -1.46392 2.13032 0.08034 -2.05057 -2.14839 -0.07215 2.05353 -1.16227 0.94908 3.03291 1.46559 -2.70624 -0.62241 1.23500 -2.94762 -0.86749 -1.39523 0.70533 2.78546 -3.12170 0.55779 -0.50791 -3.11160 0.12158 -1.80856 2.27765 3.13913 0.04902 -0.00202 -3.09213 -3.13877 -0.04174 0.00236 3.09938 0.00045 3.13995 -3.13898 0.00053 0.00093 3.08634 -3.13871 -0.05330 -0.00183 -3.09597 3.13789 0.04375 -1.18670 1.90273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001199 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269688e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 10 10 13 13 16 16 17 17 17 18 18 21 22 27 28 2 26 27 25 28 16 25 26 31 10 6 10 13 7 8 9 24 11 12 14 15 21 22 18 19 21 20 22 23 24 29 30 1.5105 1.2737 1.4495 1.2742 1.4497 1.6043 1.5346 1.5348 1.2282 1.1087 1.4443 1.4377 1.3779 1.108 1.1015 1.0981 3.4182 1.0995 1.1011 1.0923 1.0919 1.3372 1.3385 1.3593 1.0851 1.3796 1.0851 1.381 1.0164 1.0145 1.1566 1.1567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 14 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 7 2 1 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 24 25 26 26 27 27 25 28 28 25 26 31 26 31 31 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 15 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 22 3 3 112.0924 123.6292 124.2709 112.3428 123.8283 123.8197 110.3113 107.9749 108.6344 107.4225 110.9883 111.4671 115.732 118.9206 118.4756 112.1244 110.046 109.8754 108.5883 107.62 108.4867 112.4665 107.9105 107.9152 110.0664 110.2149 108.1322 116.8337 116.9832 118.5608 125.6444 128.8818 105.4738 130.8495 106.1805 122.9699 130.8846 106.2194 122.8959 111.1328 120.7472 128.0426 110.9932 121.8623 127.088 101.2544 103.8716 104.0591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 6 1 2 6 1 7 27 28 7 27 24 29 30 24 29 2 30 4 2 30 -1 -1 -1 -2 -2 193.3781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7303 179.6965 141.9079 180.3064 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 26 26 27 27 2 27 1 28 25 25 26 26 31 31 16 26 31 16 25 31 10 10 10 13 13 13 6 6 6 13 13 13 6 6 10 10 5 8 9 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 2 2 2 2 26 26 25 25 16 16 16 16 16 16 25 25 25 26 26 26 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 24 24 24 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 24 25 28 25 28 3 3 3 3 21 22 21 22 21 22 2 2 2 1 1 1 7 8 9 7 8 9 4 11 12 4 11 12 14 15 14 15 22 22 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 7 0.8223 179.7555 -178.22 0.7132 2.2159 -178.7491 -3.3664 177.7003 -141.9871 37.9764 -24.8749 155.0886 96.1515 -83.885 122.0562 4.6022 -117.4849 -123.0983 -4.1323 117.6564 -66.577 54.3961 173.7906 83.993 -155.0338 -35.6394 70.7952 -168.8501 -49.6686 -79.9119 40.4428 159.6242 -178.8518 31.9656 -29.0871 -178.2697 6.9601 -103.6301 130.487 179.8571 2.8064 -0.1134 -177.1641 -179.8352 -2.3853 0.134 177.5839 0.0272 179.9055 -179.8468 0.0316 0.0511 176.8323 -179.8352 -3.054 -0.1049 -177.3897 179.7855 2.5007 -67.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0218390057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-2.1692,-.9417,-.3297;-.8743,-1.3788,-.2721;-.8025,.6996,-1.4029;1.6852,-.6709,1.4222;3.2999,-1.0701,.1061;3.791,.2566,-.1519;2.9639,.9833,-.3019;4.4001,.6095,.6943;4.419,.2604,-1.0543;2.6319,-1.2445,1.3756;2.3879,-2.3036,1.5301;3.2871,-.9097,2.1945;2.8829,-1.8298,-.9687;2.4949,-2.8249,-.7368;3.4322,-1.6895,-1.9038;-.4518,2.0331,-.4809;-.8052,3.533,1.1489;.4208,3.7873,.6181;-1.3457,4.0247,1.9514;1.1596,4.5436,.8637;-1.3056,2.4564,.4508;.6072,2.8509,-.3837;-2.1937,1.9521,.5294;1.4224,2.7722,-.9794;-.0056,-.5008,-.8674;-2.246,.311,-.9701;-3.3055,-1.5805,.2359;-.428,-2.5826,.3579;-4.258,-2.0769,.6756;-.0232,-3.5507,.8494;-.6299,.9863,-2.5878; 0.000000 1.367889 0.000000 2.390346 2.367252 0.000000 4.242509 3.150074 4.006036 0.000000 5.487939 4.202665 4.715798 2.121038 0.000000 6.082021 4.945073 4.781308 2.787905 1.438025 0.000000 5.482224 4.506894 3.934223 2.709967 2.120355 1.111144 0.000000 6.827166 5.718961 5.610090 3.088666 2.092237 1.100756 1.787411 0.000000 6.736080 5.596265 5.251538 3.804495 2.090255 1.099429 1.790590 1.783199 0.000000 5.103875 3.876335 4.826402 1.107830 1.445084 2.435173 2.808399 2.651039 3.370884 0.000000 5.106931 3.839945 5.272640 1.780812 2.093096 3.369366 3.806820 3.637829 4.168772 1.097830 0.000000 6.011925 4.860157 5.679426 1.794273 2.094586 2.668343 3.149615 2.407810 3.633898 1.100903 1.786866 0.000000 5.169166 3.847716 4.490901 2.914433 1.380665 2.417597 2.892163 3.319277 2.595357 2.429253 2.591039 3.318997 0.000000 5.046366 3.695747 4.872216 3.155400 2.106571 3.393710 3.861493 4.180016 3.649893 2.641692 2.328494 3.589948 1.092919 0.000000 5.866198 4.615702 4.887832 3.892558 2.107360 2.642943 3.151067 3.601726 2.344685 3.404864 3.641358 4.174378 1.093564 1.878700 0.000000 3.438254 3.444274 1.658651 3.936994 4.904022 4.611380 3.577809 5.191168 5.214978 4.868000 5.560111 5.458644 5.126333 5.687510 5.564798 0.000000 4.906072 5.113699 3.813104 4.893835 6.255255 5.792395 4.776182 5.987391 6.546531 5.889735 6.663911 6.130090 6.844387 7.407365 7.385723 2.242993 0.000000 5.474442 5.399831 3.887711 4.703255 5.669707 4.941299 3.895613 5.093013 5.587634 5.548055 6.465330 5.723856 6.334890 7.061006 6.739660 2.246418 1.360003 0.000000 5.526885 5.862081 4.754205 5.613816 7.137496 6.708780 5.735837 6.801323 7.512418 6.626950 7.359696 6.772759 7.789899 8.300177 8.387039 3.268292 1.085288 2.225908 0.000000 6.526377 6.364100 4.874775 5.270570 6.055446 5.131631 4.158077 5.099644 5.713880 5.994243 6.988361 6.002977 6.851794 7.657582 7.188520 3.272210 2.227840 1.085453 2.780098 0.000000 3.591933 3.926495 2.602978 4.434905 5.810814 5.583637 4.578726 6.002079 6.313391 5.482234 6.120835 5.955146 6.158668 6.614044 6.721500 1.332745 1.377249 2.186236 2.170946 3.256396 0.000000 4.700599 4.483109 2.766632 4.102024 4.781743 4.113437 3.008074 4.535618 4.657312 4.895548 5.779533 5.288784 5.237352 5.991883 5.559356 1.341602 2.192964 1.383825 3.262547 2.173978 2.123876 0.000000 3.018690 3.671255 2.690323 4.766924 6.284354 6.257436 5.313244 6.731157 7.007042 5.849824 6.332794 6.403294 6.505271 6.812174 7.129662 2.015336 2.193435 3.195573 2.652761 4.251213 1.024376 3.080106 0.000000 5.207163 4.796434 3.069992 4.206119 4.412072 3.552844 2.456648 4.042883 3.910805 4.810605 5.743990 5.206435 4.828129 5.704004 4.979942 2.075420 3.173481 2.141398 4.221475 2.569847 3.096298 1.012721 4.003176 0.000000 2.272610 1.371138 1.537136 2.851378 3.492607 3.936937 3.367514 4.804359 4.493509 3.541234 3.837615 4.514911 3.181134 3.416257 3.782220 2.601719 4.580026 4.558087 5.497439 5.458984 3.488935 3.441477 3.571506 3.572673 0.000000 1.409036 2.285696 1.556333 4.705559 5.815782 6.092435 5.295444 6.857878 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0.3305551 0.2871511 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= 334 334 334 334 334 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 31 MxSgA2= 31. 1 0.7552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N C C N N H 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 1 -0.00046 -0.00014 -0.00055 0.00509 0.07010 0.00178 0.00493 0.00033 0.00149 -0.00401 0.00107 0.00084 0.22352 -0.00819 -0.00712 0.00103 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00280 -0.00000 -0.00004 0.04391 0.00346 0.00065 -0.00087 -0.00044 0.00072 0.00008 -0.51475 -0.15259 -0.78777 22.75748 22.65028 2.00057 22.03805 1.47991 6.66852 -4.50757 4.77294 3.76700 251.27530 -36.59849 -31.82740 1.15767 0.01772 0.02319 -0.01479 0.01663 0.00130 0.90362 -0.00082 -0.16677 14.18600 1.11927 0.73155 -0.98337 -0.14340 0.23355 0.34263 -0.18367 -0.05445 -0.28110 8.12043 8.08218 0.71385 7.86373 0.52807 2.37949 -1.60841 1.70310 1.34416 89.66127 -13.05925 -11.35681 0.41309 0.00632 0.00827 -0.00528 0.00593 0.00047 0.32243 -0.00029 -0.05951 5.06192 0.39938 0.26104 -0.35089 -0.05117 0.08334 0.12226 -0.17170 -0.05090 -0.26277 7.59108 7.55532 0.66732 7.35110 0.49365 2.22438 -1.50356 1.59208 1.25653 83.81642 -12.20794 -10.61648 0.38616 0.00591 0.00773 -0.00493 0.00555 0.00043 0.30142 -0.00027 -0.05563 4.73194 0.37335 0.24402 -0.32802 -0.04783 0.07790 0.11429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.004086 0.003622 0.001159 -0.001546 0.353879 -0.002076 -0.006406 -0.000377 0.001584 -0.007418 -0.004443 -0.005363 0.490879 0.001947 0.008401 -0.000026 -0.000132 -0.000463 -0.000066 -0.000459 0.000368 0.000206 0.000397 -0.000897 0.051821 0.009175 0.000472 0.002891 0.002210 0.001861 0.000695 -0.000753 0.002014 0.001065 -0.004385 -0.138226 0.009216 0.011595 0.004809 0.003900 -0.010450 -0.004789 -0.005376 -0.132417 0.047687 -0.041586 0.001560 0.000529 0.000951 0.000277 0.000909 0.000502 0.001878 0.000094 0.002471 -0.032761 -0.017153 -0.000949 -0.000518 0.001581 0.000740 -0.000031 -0.003333 -0.005636 -0.002224 0.005932 -0.215653 -0.007140 -0.005188 -0.004432 -0.005485 0.017868 0.009232 0.010739 -0.358462 -0.049633 0.033185 -0.001534 -0.000397 -0.000487 -0.000211 -0.000449 -0.000870 -0.002084 -0.000491 -0.001574 -0.019059 0.007978 0.000476 -0.002373 -0.003792 -0.002600 -0.000664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.001988 -0.001447 0.003212 0.001991 0.314311 -0.017987 -0.001965 -0.006589 -0.009370 -0.004001 -0.002022 0.000602 0.538340 -0.021250 0.015158 0.001942 0.000681 0.000638 0.000436 0.000326 0.001107 0.002335 0.000921 0.001337 -0.009373 -0.010065 0.000268 -0.001751 0.000233 -0.006256 0.001793 -0.003124 0.000601 0.001050 -0.006542 0.218972 0.000338 0.000670 0.003206 -0.002288 -0.007241 -0.004777 -0.000029 0.282709 -0.000180 -0.039327 -0.000236 -0.000245 -0.000171 -0.000206 -0.000080 -0.000159 -0.000292 -0.000348 -0.000106 0.061902 0.034314 0.000131 -0.002956 -0.002190 -0.002949 0.000959 0.004281 -0.003384 0.001361 -0.004252 0.103123 -0.000856 -0.001488 -0.004359 0.003285 0.000629 0.005723 -0.002029 0.169919 0.029291 0.021435 -0.000347 -0.000334 -0.000558 -0.000311 -0.000395 -0.000593 -0.000327 -0.000364 0.000295 0.020201 0.002872 -0.000162 0.001033 0.001314 -0.000491 0.001048 0.2998 -0.5626 0.7704 0.083 0.8199 0.5665 0.9504 0.1059 -0.2925 -0.0077 0.0024 0.0053 -1.03 0.323 0.707 -0.367 0.115 0.252 -0.344 0.108 0.236 1 C 13 -0.0048 0.3536 0.9354 0.6695 0.696 -0.2597 0.7428 -0.625 0.2401 -0.0069 0.0019 0.005 -0.928 0.253 0.675 -0.331 0.09 0.241 -0.31 0.084 0.225 2 C 13 0.0824 -0.3981 0.9136 0.7228 -0.6073 -0.3298 0.6861 0.6875 0.2378 -0.0027 -0.002 0.0047 -0.466 -0.346 0.812 -0.166 -0.123 0.29 -0.155 -0.115 0.271 3 B 11 0.3107 0.829 0.4649 0.8237 -0.4789 0.3035 -0.4743 -0.2886 0.8317 -0.006 -0.0051 0.0111 -3.214 -2.729 5.943 -1.147 -0.974 2.121 -1.072 -0.91 1.982 4 H 1 -0.5077 0.6593 0.5546 0.0401 -0.625 0.7796 0.8606 0.4181 0.2908 -0.2935 -0.287 0.5806 -11.32 -11.071 22.391 -4.039 -3.95 7.99 -3.776 -3.693 7.469 5 N 14 0.8053 0.5921 0.0288 -0.041 0.0072 0.9991 -0.5914 0.8058 -0.0301 -0.0153 -0.0072 0.0224 -2.052 -0.961 3.012 -0.732 -0.343 1.075 -0.684 -0.321 1.005 6 C 13 0.9428 0.0745 -0.325 0.315 0.1206 0.9414 -0.1093 0.9899 -0.0902 -0.0068 -0.0052 0.0119 -3.624 -2.75 6.374 -1.293 -0.981 2.275 -1.209 -0.917 2.126 7 H 1 -0.2861 0.1977 0.9376 0.7948 0.5955 0.117 -0.5352 0.7787 -0.3275 -0.0063 -0.0048 0.0112 -3.377 -2.583 5.96 -1.205 -0.922 2.127 -1.126 -0.862 1.988 8 H 1 0.545 0.6337 -0.549 0.537 0.239 0.809 -0.6439 0.7358 0.21 -0.007 -0.006 0.013 -3.738 -3.219 6.956 -1.334 -1.149 2.482 -1.247 -1.074 2.32 9 H 1 0.6362 0.7604 0.1308 0.7252 -0.6472 0.2351 -0.2634 0.0547 0.9631 -0.0137 -0.0062 0.0199 -1.837 -0.831 2.668 -0.655 -0.297 0.952 -0.613 -0.277 0.89 10 C 13 0.2875 0.9264 -0.2432 0.9137 -0.1891 0.3598 -0.2873 0.3257 0.9008 -0.0069 -0.0059 0.0128 -3.692 -3.151 6.842 -1.317 -1.124 2.442 -1.231 -1.051 2.282 11 H 1 -0.6259 0.7744 0.0922 0.7799 0.6205 0.082 -0.0063 -0.1232 0.9924 -0.0061 -0.0049 0.011 -3.257 -2.608 5.864 -1.162 -0.93 2.093 -1.086 -0.87 1.956 12 H 1 0.1339 -0.6341 0.7616 -0.5307 0.6032 0.5955 0.8369 0.4839 0.2557 -0.4502 -0.4383 0.8885 -60.415 -58.813 119.227 -21.557 -20.986 42.543 -20.152 -19.618 39.77 13 C 13 -0.097 -0.2831 0.9542 0.9422 0.2829 0.1797 -0.3208 0.9164 0.2393 -0.0583 -0.0045 0.0628 -31.11 -2.384 33.494 -11.101 -0.851 11.951 -10.377 -0.795 11.172 14 H 1 -0.4069 0.8352 -0.3699 0.7151 0.5433 0.4399 -0.5684 0.0855 0.8183 -0.0585 -0.0043 0.0627 -31.194 -2.281 33.476 -11.131 -0.814 11.945 -10.405 -0.761 11.166 15 H 1 0.0608 0.0725 0.9955 0.8295 -0.5584 -0.01 0.5552 0.8264 -0.0941 -0.0016 -0.0013 0.0029 -0.211 -0.179 0.39 -0.075 -0.064 0.139 -0.07 -0.06 0.13 16 C 13 0.8217 -0.3785 0.4262 -0.2439 0.4423 0.8631 0.5151 0.8131 -0.2711 -6.0E-4 -5.0E-4 0.0011 -0.077 -0.067 0.144 -0.027 -0.024 0.051 -0.026 -0.022 0.048 17 C 13 0.7411 -0.447 -0.5009 0.5806 0.0521 0.8125 0.3371 0.893 -0.2981 -7.0E-4 -6.0E-4 0.0014 -0.098 -0.087 0.185 -0.035 -0.031 0.066 -0.033 -0.029 0.062 18 C 13 -0.5523 0.6356 0.5394 0.6503 -0.0764 0.7558 0.5216 0.7682 -0.3711 -4.0E-4 -4.0E-4 7.0E-4 -0.195 -0.19 0.386 -0.07 -0.068 0.138 -0.065 -0.063 0.129 19 H 1 -0.2782 0.3069 0.9102 0.9368 -0.1225 0.3277 0.2121 0.9438 -0.2534 -6.0E-4 -5.0E-4 0.0011 -0.298 -0.283 0.581 -0.106 -0.101 0.207 -0.099 -0.094 0.194 20 H 1 -0.2557 0.4728 0.8432 0.7151 -0.4945 0.4941 0.6506 0.7294 -0.2117 -0.0012 -5.0E-4 0.0017 -0.045 -0.02 0.064 -0.016 -0.007 0.023 -0.015 -0.007 0.021 21 N 14 0.104 0.0206 0.9944 0.8117 -0.5795 -0.0729 0.5747 0.8147 -0.077 -0.0021 -0.0014 0.0036 -0.082 -0.055 0.137 -0.029 -0.02 0.049 -0.027 -0.018 0.046 22 N 14 -0.462 0.7422 0.4855 0.5035 -0.2312 0.8325 0.7301 0.629 -0.2669 -7.0E-4 -6.0E-4 0.0013 -0.383 -0.32 0.703 -0.137 -0.114 0.251 -0.128 -0.107 0.235 23 H 1 0.4603 -0.2085 0.8629 0.8255 -0.257 -0.5024 0.3266 0.9436 0.0538 -0.0017 -0.0012 0.003 -0.908 -0.666 1.574 -0.324 -0.238 0.562 -0.303 -0.222 0.525 24 H 1 -0.4207 -0.5258 0.7392 -0.2777 0.8504 0.4469 0.8636 0.0173 0.5038 -0.0687 -0.0191 0.0877 -2.648 -0.736 3.384 -0.945 -0.263 1.208 -0.883 -0.246 1.129 25 N 14 0.6153 0.5419 -0.5725 -0.3242 0.836 0.4427 0.7185 -0.0868 0.6901 -0.0316 -0.0117 0.0433 -1.219 -0.452 1.672 -0.435 -0.161 0.597 -0.407 -0.151 0.558 26 N 14 -0.1857 0.9751 0.1216 -0.6373 -0.2137 0.7404 0.7479 0.06 0.6611 -0.001 4.0E-4 6.0E-4 -0.137 0.055 0.082 -0.049 0.02 0.029 -0.046 0.018 0.027 27 C 13 0.3883 -0.0838 0.9177 0.3505 0.9344 -0.063 0.8523 -0.3462 -0.3922 -0.0037 -0.0012 0.005 -0.499 -0.167 0.666 -0.178 -0.06 0.238 -0.166 -0.056 0.222 28 C 13 0.2989 -0.2035 0.9323 0.2178 0.9658 0.141 0.9291 -0.1609 -0.333 -0.0048 0.0018 0.003 -0.184 0.07 0.114 -0.066 0.025 0.041 -0.061 0.023 0.038 29 N 14 0.6182 0.5712 0.54 -0.2425 -0.5149 0.8222 0.7477 -0.6393 -0.1798 -0.0065 -0.0014 0.0079 -0.251 -0.055 0.305 -0.089 -0.02 0.109 -0.084 -0.018 0.102 30 N 14 -1.63702863e+00 4.56989907e+00 -7.32489201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 5 1 7 6 1 1 1 6 1 1 6 1 1 6 6 6 1 1 7 7 1 1 7 7 6 6 7 7 1 -0.060771709 0.132519303 -0.059015488 0.123521329 0.041953117 -0.043694026 -0.012832889 -0.021807734 0.026575434 -0.000957196 0.000272952 0.000754932 0.003205798 0.002453484 0.005013258 -0.002647784 -0.003376278 0.001234268 -0.000530136 0.001297423 -0.000791507 0.000498972 0.000359217 0.000421177 0.000013921 0.000039335 -0.000265837 0.001131906 0.001634577 -0.004521949 0.000240397 -0.000239164 0.000029128 0.000145032 0.000101107 0.000734394 0.002149792 -0.005330433 -0.002905795 -0.000599486 0.000974368 -0.000334715 -0.000571969 0.000408266 0.000031228 -0.001337145 -0.012619214 -0.002764692 -0.000585995 -0.000376907 0.000303579 -0.001251948 -0.002293406 -0.001897827 -0.000241570 -0.000133616 -0.000270315 0.000008939 -0.000271712 -0.000405315 -0.004809611 -0.002282601 0.000834125 -0.000032108 -0.001221254 -0.002490332 -0.000004190 0.005314362 0.002509711 0.001323333 -0.001106262 0.000291420 -0.017217225 -0.050843201 0.035392239 -0.019735597 -0.071776324 0.039702131 -0.020952334 -0.004358055 0.003499762 0.010687660 -0.009598826 0.001675673 0.008719326 0.002872283 -0.001893798 -0.003782792 0.003697152 -0.000790811 -0.002784722 -0.006261956 0.003039948 0.132519303 0.024865972 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7538 0.7837 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7540 0.7541 0.7543 0.7564 0.7544 0.7544 0.7544 0.7544 0.7543 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 open 1 1 1 -796.069373714783 -796.069374542076 -0.000000827292 -796.069374588421 -0.000000046345 -796.069374589950 -0.000000001530 -796.069374591657 -0.000000001707 -796.069374591749 -0.000000000091 -796.069374591779 -0.000000000030 -796.069374591787 -0.000000000008 -796.069374592 8 0.7545 7.879755377189e+02 -4.346203947608e+03 1.512809949198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631216 LenY= 1572518550 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. 0.7545 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N C C N N H 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 1 0.00534 0.00339 -0.00158 0.00575 0.08145 -0.00509 0.00580 0.00109 0.00115 -0.00482 0.00157 0.00084 0.16981 -0.00660 -0.00612 0.00573 -0.00003 -0.00002 0.00002 0.00003 0.00058 0.00094 0.00002 0.00002 0.00879 0.00937 0.00239 0.00209 0.00329 0.00131 0.00241 5.99890 3.81214 -2.26526 25.72330 26.31836 -5.72240 25.94238 4.86552 5.15562 -5.42206 7.00385 3.75308 190.90177 -29.47901 -27.35806 6.44348 -0.03245 -0.02223 0.09818 0.11640 0.18765 0.30260 0.07660 0.08466 2.84166 3.02634 2.69195 2.35053 1.06364 0.42476 10.79056 2.14056 1.36027 -0.80830 9.17871 9.39105 -2.04189 9.25689 1.73614 1.83965 -1.93473 2.49915 1.33919 68.11850 -10.51885 -9.76204 2.29920 -0.01158 -0.00793 0.03503 0.04154 0.06696 0.10798 0.02733 0.03021 1.01398 1.07987 0.96056 0.83873 0.37953 0.15156 3.85034 2.00102 1.27159 -0.75561 8.58037 8.77886 -1.90879 8.65345 1.62296 1.71973 -1.80861 2.33623 1.25189 63.67798 -9.83314 -9.12567 2.14931 -0.01083 -0.00741 0.03275 0.03883 0.06259 0.10094 0.02555 0.02824 0.94788 1.00948 0.89794 0.78405 0.35479 0.14168 3.59935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.004821 0.003630 -0.000640 0.010984 -0.295667 -0.009710 -0.004354 -0.005107 -0.004783 0.015555 0.006114 0.008630 -0.330870 -0.046392 0.042209 0.003964 0.001624 0.001564 0.001153 0.001145 0.001511 0.001772 0.001096 0.000782 -0.024064 -0.026399 -0.000105 -0.000603 -0.012266 -0.004418 -0.000740 -0.003378 -0.007754 0.000797 -0.004888 0.439672 -0.003857 -0.004694 0.002073 -0.001346 -0.008900 -0.005590 -0.002829 0.455388 -0.003953 -0.017067 -0.001123 -0.000603 -0.000779 -0.000506 -0.000624 0.000722 -0.001558 0.000141 -0.000942 0.040018 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2.77902 2.79128 2.81057 2.83621 2.84550 2.88910 2.89259 2.89631 2.90091 2.94254 2.95252 2.96460 2.97986 3.01316 3.01959 3.04298 3.08183 3.08764 3.13210 3.14225 3.14575 3.14967 3.15516 3.15868 3.29030 3.29946 3.34451 3.36289 3.38046 3.51629 3.55855 3.58149 3.66247 3.70423 2-A. 5.07409626e+00 1.35991285e+00 -2.32143807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.8971 3.4566 -0.5901 13.3653 -101.9738 -109.3492 -108.9781 0.7508 -3.6179 0.2606 4.7933 -2.5822 -2.2111 0.7508 -3.6179 0.2606 201.0783 38.5549 -11.5765 20.6094 21.8167 -2.9718 65.3580 13.7642 8.9678 32.3280 -3215.6763 -1634.6400 -967.7354 28.7613 -37.2442 -1.7849 24.5877 -16.9228 1.0571 -816.7014 -732.2766 -449.4340 -30.4501 -45.2440 -20.8444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -796.0693746 0.754506 0. 0.750015 8.058E-9 4.006E-6 -1.8763106,1.7773587,0.098952,0.0962623,-0.3129448,3.6981434 C01 [X(C10H13B1N7)] 1.123657 4.8248262 1.7629956 0.000008105 -0.000003437 -0.000013797 -0.000004915 0.000008100 0.000002100 -0.000012337 0.000002425 -0.000001016 -0.000004093 0.000003559 -0.000002742 0.000001226 -0.000001207 0.000003047 0.000009599 -0.000001396 -0.000000092 -0.000004037 -0.000000292 -0.000000640 -0.000000644 0.000003862 -0.000000626 -0.000000996 0.000001023 0.000003413 -0.000000890 0.000005369 0.000002615 -0.000004178 0.000000086 0.000001623 -0.000001376 0.000000650 0.000003089 -0.000008581 -0.000002186 0.000000342 0.000002413 -0.000001079 0.000002089 0.000001453 0.000002411 -0.000000618 0.000007776 -0.000000054 -0.000007119 0.000007729 -0.000001726 -0.000002931 -0.000000411 -0.000000234 0.000003346 -0.000004298 -0.000001951 0.000000117 -0.000003889 0.000002276 -0.000001166 -0.000005065 0.000003994 0.000002035 -0.000003056 -0.000005240 0.000002640 -0.000001978 -0.000000574 -0.000001745 -0.000002399 0.000000178 0.000004372 0.000008213 -0.000002830 0.000004322 0.000004709 -0.000004995 -0.000000226 -0.000000319 -0.000002908 0.000002721 0.000004270 -0.000006275 -0.000000659 0.000001165 -0.000000438 -0.000001519 0.000003472 0.000002619 -0.000000468 0.000003333 0.000000269 -0.000002509 228.96489999999994 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-1.2105,-1.3455,-.4556;-.2609,-1.0797,-1.5999;-1.3016,.7951,-1.0363;1.518,.9453,1.092;2.5238,-.8821,.6878;3.1613,-.6481,-.5869;2.5203,-.0588,-1.2721;4.1096,-.1071,-.4411;3.3789,-1.6063,-1.0771;2.308,.2835,1.5011;2.0071,-.0149,2.5157;3.236,.8711,1.5778;1.6502,-1.9405,.8115;1.1728,-2.0745,1.7848;1.8536,-2.8244,.2037;-.647,1.9683,-.1594;-.2031,3.3168,1.5745;.5863,3.7049,.5382;-.2915,3.7055,2.5837;1.3227,4.4985,.4648;-.947,2.2505,1.1128;.2888,2.8583,-.5115;-1.6114,1.6801,1.6288;.7229,2.8445,-1.4283;-.2412,.1487,-1.9376;-1.8094,-.2879,-.0746;-1.3958,-2.6507,.1471;.5541,-2.1019,-2.2264;-1.5444,-3.6953,.6207;1.2087,-2.917,-2.7217;-2.2173,1.2684,-1.704; Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 87 C1[X(C10H13BN7)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-1.2105,-1.3455,-.4556;-.2609,-1.0797,-1.5999;-1.3016,.7951,-1.0363;1.518,.9453,1.092;2.5238,-.8821,.6878;3.1613,-.6481,-.5869;2.5203,-.0588,-1.2721;4.1096,-.1071,-.4411;3.3788,-1.6063,-1.0771;2.308,.2835,1.5011;2.0071,-.0149,2.5157;3.236,.8711,1.5778;1.6502,-1.9405,.8115;1.1728,-2.0745,1.7848;1.8536,-2.8244,.2037;-.647,1.9683,-.1594;-.2031,3.3168,1.5745;.5863,3.7049,.5382;-.2915,3.7055,2.5837;1.3227,4.4985,.4648;-.947,2.2505,1.1128;.2888,2.8583,-.5115;-1.6114,1.6801,1.6288;.7229,2.8445,-1.4283;-.2412,.1487,-1.9376;-1.8094,-.2879,-.0746;-1.3958,-2.6507,.1471;.5541,-2.1019,-2.2264;-1.5444,-3.6953,.6207;1.2087,-2.917,-2.7217;-2.2173,1.2684,-1.704; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 1 12.0000000 12.0000000 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 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 1 3.6000000 3.6000000 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 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_p_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 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 10 10 13 13 16 16 17 17 17 18 18 21 22 27 28 2 26 27 25 28 16 25 26 31 10 6 10 13 7 8 9 24 11 12 14 15 21 22 18 19 21 20 22 23 24 29 30 1.5105 1.2737 1.4495 1.2742 1.4497 1.6043 1.5346 1.5348 1.2282 1.1087 1.4443 1.4377 1.3779 1.108 1.1015 1.0981 3.4182 1.0995 1.1011 1.0923 1.0919 1.3372 1.3385 1.3593 1.0851 1.3796 1.0851 1.381 1.0164 1.0145 1.1566 1.1567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 14 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 7 2 1 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 24 25 26 26 27 27 25 28 28 25 26 31 26 31 31 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 15 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 22 3 3 112.0924 123.6292 124.2709 112.3428 123.8283 123.8197 110.3113 107.9749 108.6344 107.4225 110.9883 111.4671 115.732 118.9206 118.4756 112.1244 110.046 109.8754 108.5883 107.62 108.4867 112.4665 107.9105 107.9152 110.0664 110.2149 108.1322 116.8337 116.9832 118.5608 125.6444 128.8818 105.4738 130.8495 106.1805 122.9699 130.8846 106.2194 122.8959 111.1328 120.7472 128.0426 110.9932 121.8623 127.088 101.2544 103.8716 104.0591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 6 1 2 6 1 2 7 27 28 7 27 28 24 29 30 24 29 30 2 30 4 2 30 4 -1 -1 -1 -2 -2 -2 193.3781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7303 179.6965 141.9079 180.3064 179.9013 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 26 26 27 27 2 27 1 28 25 25 26 26 31 31 16 26 31 16 25 31 10 10 10 13 13 13 6 6 6 13 13 13 6 6 10 10 5 8 9 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 18 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 22 22 2 2 2 2 26 26 25 25 16 16 16 16 16 16 25 25 25 26 26 26 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 24 24 24 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 24 24 25 28 25 28 3 3 3 3 21 22 21 22 21 22 2 2 2 1 1 1 7 8 9 7 8 9 4 11 12 4 11 12 14 15 14 15 22 22 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 7 7 0.8223 179.7555 -178.22 0.7132 2.2159 -178.7491 -3.3664 177.7003 -141.9871 37.9764 -24.8749 155.0886 96.1515 -83.885 122.0562 4.6022 -117.4849 -123.0983 -4.1323 117.6564 -66.577 54.3961 173.7906 83.993 -155.0338 -35.6394 70.7952 -168.8501 -49.6686 -79.9119 40.4428 159.6242 -178.8518 31.9656 -29.0871 -178.2697 6.9601 -103.6301 130.487 179.8571 2.8064 -0.1134 -177.1641 -179.8352 -2.3853 0.134 177.5839 0.0272 179.9055 -179.8468 0.0316 0.0511 176.8323 -179.8352 -3.054 -0.1049 -177.3897 179.7855 2.5007 -67.9939 109.0211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00194 0.00317 0.00426 0.00543 0.00662 0.00822 0.00976 0.01086 0.01090 0.01279 0.01340 0.01936 0.02102 0.02203 0.02989 0.03784 0.04264 0.04474 0.04561 0.04944 0.05056 0.05322 0.05483 0.05582 0.06034 0.06080 0.06537 0.06630 0.07331 0.08137 0.08771 0.09032 0.09823 0.10483 0.10629 0.10963 0.11387 0.12289 0.12971 0.13009 0.15073 0.15450 0.15546 0.16254 0.16553 0.17026 0.17887 0.19159 0.19543 0.19628 0.20652 0.21437 0.23453 0.23892 0.25666 0.26644 0.27226 0.28760 0.31791 0.32304 0.33962 0.34128 0.34639 0.34918 0.35124 0.36502 0.36886 0.37061 0.37155 0.38505 0.38612 0.39569 0.41115 0.43687 0.46312 0.47148 0.47376 0.48203 0.49290 0.60648 0.64893 0.69909 0.74454 0.91257 1.30306 1.30403 Angle between quadratic step and forces= 86.54 degrees. 1 2 0.00096601 0.00000083 0.00000048 0.00000002 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 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 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 2.85447 2.40701 2.73916 2.40780 2.73955 3.03170 2.89988 2.90027 2.32090 2.09520 2.72932 2.71678 2.60384 2.09375 2.08151 2.07520 6.45952 2.07779 2.08074 2.06411 2.06330 2.52700 2.52947 2.56878 2.05046 2.60715 2.05050 2.60979 1.92080 1.91704 2.18567 2.18589 1.95638 2.15774 2.16894 1.96075 2.16121 2.16106 1.92530 1.88452 1.89603 1.87488 1.93711 1.94547 2.01990 2.07556 2.06779 1.95694 1.92066 1.91769 1.89522 1.87832 1.89345 1.96291 1.88339 1.88348 1.92102 1.92361 1.88726 2.03913 2.04174 2.06928 2.19291 2.24941 1.84087 2.28375 1.85320 2.14623 2.28437 1.85388 2.14494 1.93963 2.10744 2.23477 1.93720 2.12690 2.21810 1.76722 1.81290 1.81617 3.37509 3.13689 3.13630 2.47676 3.14694 3.13987 0.01435 3.13732 -3.11053 0.01245 0.03868 -3.11976 -0.05876 3.10145 -2.47814 0.66281 -0.43415 2.70681 1.67816 -1.46407 2.13028 0.08032 -2.05050 -2.14847 -0.07212 2.05349 -1.16199 0.94939 3.03322 1.46595 -2.70585 -0.62202 1.23561 -2.94699 -0.86688 -1.39473 0.70586 2.78597 -3.12155 0.55791 -0.50767 -3.11139 0.12148 -1.80869 2.27743 3.13910 0.04898 -0.00198 -3.09210 -3.13872 -0.04163 0.00234 3.09942 0.00047 3.13994 -3.13892 0.00055 0.00089 3.08631 -3.13872 -0.05330 -0.00183 -3.09603 3.13785 0.04365 -1.18672 1.90278 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00522 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00006 -0.00008 -0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00034 -0.00001 0.00001 -0.00042 0.00002 -0.00001 -0.00115 -0.00002 -0.00001 0.00003 0.00002 0.00006 0.00005 0.00003 -0.00001 -0.00007 -0.00005 0.00061 0.00062 0.00058 0.00060 0.00066 0.00068 0.00009 0.00008 0.00004 -0.00005 -0.00006 -0.00008 -0.00011 -0.00017 -0.00011 -0.00015 -0.00021 -0.00015 -0.00127 -0.00126 -0.00122 -0.00121 -0.00120 -0.00115 -0.00033 -0.00017 -0.00042 -0.00026 -0.00020 -0.00009 -0.00086 -0.00003 -0.00006 -0.00005 -0.00008 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00004 -0.00011 -0.00003 0.00005 0.00008 -0.00001 0.00002 0.00000 0.00004 0.00008 0.00012 0.00028 0.00024 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00522 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00006 -0.00008 -0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00034 -0.00001 0.00001 -0.00042 0.00002 -0.00001 -0.00115 -0.00002 -0.00001 0.00003 0.00002 0.00006 0.00005 0.00003 -0.00001 -0.00007 -0.00005 0.00061 0.00062 0.00058 0.00060 0.00066 0.00068 0.00009 0.00008 0.00004 -0.00005 -0.00006 -0.00008 -0.00011 -0.00017 -0.00011 -0.00015 -0.00021 -0.00015 -0.00127 -0.00126 -0.00122 -0.00121 -0.00120 -0.00115 -0.00033 -0.00017 -0.00042 -0.00026 -0.00020 -0.00009 -0.00086 -0.00003 -0.00006 -0.00005 -0.00008 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00004 -0.00011 -0.00003 0.00005 0.00008 -0.00001 0.00002 0.00000 0.00004 0.00008 0.00012 0.00028 0.00024 2.85444 2.40702 2.73917 2.40779 2.73956 3.03172 2.89993 2.90027 2.32090 2.09519 2.72934 2.71679 2.60385 2.09376 2.08151 2.07519 6.46474 2.07778 2.08075 2.06412 2.06330 2.52700 2.52946 2.56877 2.05046 2.60715 2.05050 2.60980 1.92081 1.91703 2.18567 2.18589 1.95638 2.15777 2.16890 1.96076 2.16117 2.16109 1.92528 1.88454 1.89601 1.87485 1.93708 1.94553 2.01982 2.07554 2.06785 1.95689 1.92068 1.91769 1.89519 1.87835 1.89349 1.96285 1.88344 1.88344 1.92102 1.92365 1.88728 2.03912 2.04169 2.06925 2.19291 2.24943 1.84085 2.28377 1.85320 2.14621 2.28438 1.85387 2.14493 1.93964 2.10742 2.23478 1.93721 2.12691 2.21808 1.76688 1.81289 1.81618 3.37466 3.13690 3.13628 2.47561 3.14692 3.13986 0.01438 3.13734 -3.11046 0.01250 0.03870 -3.11977 -0.05882 3.10140 -2.47754 0.66344 -0.43356 2.70741 1.67882 -1.46339 2.13037 0.08040 -2.05046 -2.14852 -0.07219 2.05341 -1.16210 0.94922 3.03311 1.46581 -2.70606 -0.62217 1.23434 -2.94825 -0.86810 -1.39594 0.70466 2.78481 -3.12189 0.55773 -0.50808 -3.11165 0.12128 -1.80878 2.27657 3.13906 0.04892 -0.00203 -3.09217 -3.13870 -0.04166 0.00237 3.09941 0.00043 3.13998 -3.13903 0.00052 0.00094 3.08639 -3.13873 -0.05328 -0.00183 -3.09599 3.13792 0.04376 -1.18643 1.90302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.004543 0.000966 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.849097e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 335 A 317 A 317 541 335 64 63 1249.3750523437 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0259662440 0.000000 1.510522 0.000000 2.219831 2.217169 0.000000 3.884289 3.809388 3.535923 0.000000 3.932771 3.609235 4.518767 2.124710 0.000000 4.428962 3.594908 4.711913 2.838614 1.444295 0.000000 4.029958 2.980671 3.923217 2.757091 2.125778 1.107965 0.000000 5.462339 4.624915 5.518134 3.189694 2.095207 1.101490 1.794134 0.000000 4.638535 3.714573 5.260749 3.831244 2.090539 1.098147 1.780483 1.785020 0.000000 4.343034 4.251287 4.441766 1.108730 1.437657 2.440458 2.802300 2.677817 3.371282 0.000000 4.577401 4.818292 4.921453 1.785506 2.088188 3.370360 3.822658 3.629283 4.162065 1.099520 0.000000 5.368327 5.111839 5.237245 1.786819 2.091221 2.645600 3.081950 2.407444 3.634060 1.101081 1.781815 0.000000 3.184841 3.195003 4.428467 2.902395 1.377894 2.430921 2.939275 3.313485 2.582013 2.419588 2.596106 3.317681 0.000000 3.351204 3.807967 4.723931 3.117420 2.109605 3.407901 3.901696 4.177360 3.643657 2.632384 2.339382 3.602305 1.092281 0.000000 3.465636 3.281477 4.959270 3.887478 2.110916 2.659275 3.204896 3.590179 2.334663 3.398384 3.641788 4.178044 1.091853 1.877651 0.000000 3.374429 3.393315 1.604306 2.701916 4.347068 4.640180 3.921580 5.197331 5.461496 3.785250 4.258437 4.393107 4.636720 4.841105 5.418107 0.000000 5.183918 5.423014 3.792309 2.969701 5.084593 5.631214 5.187877 5.863870 6.640659 3.938474 4.107425 4.220018 5.626355 5.568059 6.619943 2.240960 0.000000 5.451868 5.308647 3.809230 2.964876 4.981695 5.181180 4.602458 5.282425 6.214243 3.949358 4.445928 4.016444 5.751300 5.941367 6.659619 2.241316 1.359338 0.000000 5.966097 6.356188 4.753376 3.621901 5.706707 6.397459 6.078031 6.561604 7.422135 4.431593 4.373707 4.635579 6.227988 6.015872 7.273618 3.266315 1.085059 2.225898 0.000000 6.435557 6.155231 4.780704 3.613481 5.517612 5.565410 5.021932 5.458879 6.623787 4.450997 5.004584 4.249434 6.456680 6.705961 7.346833 3.266649 2.226220 1.085076 2.779270 0.000000 3.932004 4.349673 2.619613 2.789326 4.694702 5.307375 4.800214 5.791528 6.195441 3.822891 3.978308 4.428990 4.939704 4.863195 5.867263 1.337230 1.379647 2.190079 2.170278 3.259558 0.000000 4.463472 4.122410 2.657333 2.782449 4.519308 4.533324 3.750594 4.837033 5.459019 3.841522 4.513538 4.123074 5.160640 5.512423 5.937464 1.338537 2.191759 1.381044 3.261132 2.170811 2.129546 0.000000 3.695966 4.457049 2.825234 3.259106 4.954872 5.754004 5.339469 6.341060 6.559398 4.162752 4.093118 4.914722 4.941173 4.676894 5.859056 2.052110 2.159852 3.181106 2.599235 4.231711 1.016445 3.095185 0.000000 4.715978 4.049317 2.907327 3.254504 4.648591 4.341893 3.418232 4.599654 5.194988 4.201578 5.037990 4.387101 5.364116 5.892678 6.006640 2.062621 3.177660 2.150845 4.226881 2.584402 3.098162 1.014456 4.018859 0.000000 2.316986 1.274151 1.534551 3.592840 3.949767 3.746490 2.848122 4.608129 4.114061 4.282720 4.991440 4.997077 3.937037 4.560516 4.220592 2.576390 4.730050 4.411499 5.752884 5.209431 3.771058 3.107486 4.116136 2.908003 0.000000 1.273736 2.313293 1.534757 3.735457 4.439681 5.009950 4.498034 5.933097 5.446193 4.445461 4.620648 5.434099 3.935126 3.942398 4.464208 2.539481 4.277079 4.696549 5.031662 5.745473 2.932103 3.806795 2.610373 4.249372 2.473999 0.000000 1.449501 2.609194 3.644509 4.723798 4.333974 5.031528 4.905877 6.093079 5.038526 4.915361 4.913044 5.991938 3.197521 3.100240 3.254583 4.689328 6.250614 6.668967 6.896145 7.655176 5.015513 5.798270 4.582312 6.096562 3.676357 2.408893 0.000000 2.611798 1.449705 3.640483 4.607222 3.722863 3.405704 2.991808 4.450644 3.089579 4.760314 5.380958 5.522931 3.233630 4.058647 2.848881 4.720394 6.662019 6.431444 7.588004 7.169301 5.687450 5.254967 5.818612 5.013288 2.404429 3.675186 3.120376 0.000000 2.606090 3.663335 4.792540 5.579938 4.946572 5.734769 5.773103 6.780180 5.611144 5.607740 5.454358 6.679836 3.649835 3.371172 3.532546 5.787135 7.202629 7.701305 7.758500 8.682348 5.995970 6.898698 5.469536 7.218656 4.797923 3.487712 1.156604 3.879281 0.000000 3.668328 2.606421 4.787664 5.436623 4.182614 3.676646 3.462773 4.638092 3.021913 5.411415 6.040698 6.078194 3.692145 4.584629 2.997079 5.820201 7.701273 7.406976 8.617071 8.071902 6.786204 6.251723 6.929142 5.924833 3.480676 4.798703 3.883834 1.156725 4.399673 0.000000 3.066737 3.058163 1.228169 4.677090 5.729186 5.818070 4.938891 6.596742 6.322520 5.632154 6.107302 6.377002 5.619878 5.902498 6.079773 2.311140 4.359053 4.338688 5.294551 5.260059 3.242316 3.198454 3.412403 3.347351 2.283276 2.289876 4.411428 4.394673 5.522328 5.503685 0.000000 C10H13BN7(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 0 228.96489999999994 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-1.2571,-1.5133,-.2629;-1.3455,-.7201,1.0195;.6505,-1.6723,.8611;1.2585,1.4013,-.7779;-.6477,2.3396,-.763;-.7897,2.8063,.5964;-.3821,2.0834,1.3304;-.2665,3.7673,.7223;-1.8522,2.9549,.8311;.7011,2.2356,-1.2496;.6983,2.0686,-2.3363;1.2514,3.1676,-1.0475;-1.5994,1.4862,-1.2774;-1.4483,1.1392,-2.3021;-2.6213,1.6057,-.9121;1.9901,-.9051,.4246;3.7369,-.2344,-.8087;3.8014,.4144,.3841;4.3857,-.1892,-1.6772;4.517,1.1375,.7614;2.6153,-1.0357,-.7503;2.7158,-.0202,1.1188;2.2307,-1.6291,-1.4805;2.4394,.2906,2.0441;-.2548,-.7406,1.6779;-.1137,-2.0539,-.414;-2.344,-1.6228,-1.2157;-2.5292,.0028,1.4413;-3.2163,-1.7119,-1.9699;-3.472,.5845,1.7742;.9618,-2.6657,1.5129; 0.5792235 0.3305551 0.2871511 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= 333 333 333 333 333 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -796.069374591794 -796.069374592 1 0.7545 7.879755377900e+02 -4.346203949885e+03 1.512809951403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631216 LenY= 1572518550 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. 0.7545 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9316 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= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.35D-14 1.04D-09 XBig12= 1.89D+02 5.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.35D-14 1.04D-09 XBig12= 3.72D+01 1.02D+00. 93 vectors produced by pass 2 Test12= 3.35D-14 1.04D-09 XBig12= 2.62D+00 2.59D-01. 93 vectors produced by pass 3 Test12= 3.35D-14 1.04D-09 XBig12= 6.06D-02 3.43D-02. 93 vectors produced by pass 4 Test12= 3.35D-14 1.04D-09 XBig12= 7.79D-04 3.46D-03. 93 vectors produced by pass 5 Test12= 3.35D-14 1.04D-09 XBig12= 9.40D-06 3.68D-04. 93 vectors produced by pass 6 Test12= 3.35D-14 1.04D-09 XBig12= 8.87D-08 3.18D-05. 68 vectors produced by pass 7 Test12= 3.35D-14 1.04D-09 XBig12= 6.80D-10 2.17D-06. 16 vectors produced by pass 8 Test12= 3.35D-14 1.04D-09 XBig12= 5.92D-12 2.57D-07. 3 vectors produced by pass 9 Test12= 3.35D-14 1.04D-09 XBig12= 5.68D-14 1.84D-08. 3 vectors produced by pass 10 Test12= 3.35D-14 1.04D-09 XBig12= 7.07D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 741 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.094 1.335 148.086 5.049 2.850 136.891 210.145 -6.803 154.332 11.320 12.084 166.965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N C C N N H 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 1 0.00534 0.00339 -0.00158 0.00575 0.08145 -0.00509 0.00580 0.00109 0.00115 -0.00482 0.00157 0.00084 0.16981 -0.00660 -0.00612 0.00573 -0.00003 -0.00002 0.00002 0.00003 0.00058 0.00094 0.00002 0.00002 0.00880 0.00937 0.00239 0.00209 0.00329 0.00131 0.00241 5.99876 3.81209 -2.26532 25.72332 26.31841 -5.72245 25.94238 4.86555 5.15564 -5.42211 7.00386 3.75311 190.90139 -29.47893 -27.35800 6.44359 -0.03245 -0.02223 0.09818 0.11641 0.18764 0.30260 0.07660 0.08466 2.84172 3.02642 2.69199 2.35042 1.06363 0.42480 10.79072 2.14051 1.36025 -0.80832 9.17872 9.39106 -2.04191 9.25689 1.73615 1.83966 -1.93474 2.49915 1.33920 68.11836 -10.51882 -9.76201 2.29923 -0.01158 -0.00793 0.03503 0.04154 0.06696 0.10798 0.02733 0.03021 1.01399 1.07990 0.96057 0.83869 0.37953 0.15158 3.85040 2.00097 1.27158 -0.75563 8.58038 8.77888 -1.90881 8.65345 1.62297 1.71974 -1.80862 2.33624 1.25190 63.67785 -9.83311 -9.12565 2.14935 -0.01083 -0.00742 0.03275 0.03883 0.06259 0.10094 0.02555 0.02824 0.94789 1.00950 0.89795 0.78401 0.35479 0.14170 3.59940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.004822 0.003630 -0.000640 0.010984 -0.295667 -0.009710 -0.004354 -0.005107 -0.004783 0.015555 0.006114 0.008630 -0.330870 -0.046392 0.042209 0.003964 0.001624 0.001564 0.001153 0.001145 0.001511 0.001772 0.001096 0.000782 -0.024065 -0.026400 -0.000105 -0.000603 -0.012266 -0.004418 -0.000740 -0.003378 -0.007754 0.000797 -0.004888 0.439672 -0.003857 -0.004694 0.002073 -0.001346 -0.008900 -0.005590 -0.002829 0.455387 -0.003953 -0.017067 -0.001123 -0.000603 -0.000779 -0.000506 -0.000624 0.000722 -0.001558 0.000141 -0.000942 0.040018 0.043834 0.002322 -0.002430 0.026902 -0.003851 0.000860 -0.001443 0.004124 -0.000157 -0.006096 -0.144005 0.013568 0.009048 0.003034 0.006129 -0.006654 -0.000524 -0.005801 -0.124518 0.050345 -0.025142 -0.002841 -0.001021 -0.000785 -0.000647 -0.000520 -0.002233 -0.000214 -0.001237 0.000160 -0.015954 -0.017435 -0.002217 0.003033 -0.014636 0.008269 -0.000119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.009723 -0.006060 -0.002456 -0.001823 -0.166391 0.003035 0.000972 0.002257 -0.002467 0.005933 0.001508 0.005924 -0.232613 -0.016850 -0.017764 -0.000290 -0.000786 -0.000385 -0.000510 -0.000065 -0.002681 -0.001254 -0.001693 -0.000429 0.025801 0.027887 0.003686 0.001026 0.009233 0.003981 -0.001010 0.003783 0.005976 0.001556 0.000497 0.085240 -0.001732 0.004155 0.003066 -0.004956 -0.009641 -0.009045 -0.001324 0.126322 -0.009599 -0.030511 0.000073 -0.000068 0.000639 -0.000305 0.000542 -0.000331 0.002424 -0.000587 0.001601 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0.4081 0.4847 -0.1909 0.8795 -0.4358 -0.3353 -0.33 0.6653 -12.932 -12.729 25.661 -4.614 -4.542 9.156 -4.314 -4.246 8.559 5 N 14 0.6739 -0.6539 0.3438 0.7388 0.5994 -0.3082 -0.0046 0.4617 0.887 -0.0135 -0.0065 0.0201 -1.817 -0.876 2.692 -0.648 -0.312 0.961 -0.606 -0.292 0.898 6 C 13 0.8845 -0.4324 -0.1752 0.3789 0.8848 -0.2711 0.2722 0.1735 0.9465 -0.0057 -0.0051 0.0107 -3.016 -2.698 5.714 -1.076 -0.963 2.039 -1.006 -0.9 1.906 7 H 1 0.872 0.1902 -0.4511 -0.4349 0.7239 -0.5355 0.2248 0.6631 0.714 -0.0062 -0.0051 0.0113 -3.308 -2.715 6.024 -1.181 -0.969 2.149 -1.104 -0.906 2.009 8 H 1 0.819 -0.3015 0.4883 0.4871 0.815 -0.3138 -0.3033 0.4948 0.8143 -0.0068 -0.0057 0.0125 -3.644 -3.051 6.694 -1.3 -1.089 2.389 -1.215 -1.018 2.233 9 H 1 -0.3531 0.6736 -0.6493 0.1069 0.7185 0.6872 0.9295 0.1732 -0.3257 -0.0135 -0.0065 0.02 -1.811 -0.878 2.689 -0.646 -0.313 0.96 -0.604 -0.293 0.897 10 C 13 0.577 -0.1476 0.8033 0.0083 0.9845 0.175 0.8167 0.0943 -0.5693 -0.0069 -0.0057 0.0126 -3.663 -3.056 6.719 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AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-1.2105,-1.3455,-.4556;-.2609,-1.0797,-1.5999;-1.3016,.7951,-1.0363;1.518,.9453,1.092;2.5238,-.8821,.6878;3.1613,-.6481,-.5869;2.5203,-.0588,-1.2721;4.1096,-.1071,-.4411;3.3789,-1.6063,-1.0771;2.308,.2835,1.5011;2.0071,-.0149,2.5157;3.236,.8711,1.5778;1.6502,-1.9405,.8115;1.1728,-2.0745,1.7848;1.8536,-2.8244,.2037;-.647,1.9683,-.1594;-.2031,3.3168,1.5745;.5863,3.7049,.5382;-.2915,3.7055,2.5837;1.3227,4.4985,.4648;-.947,2.2505,1.1128;.2888,2.8583,-.5115;-1.6114,1.6801,1.6288;.7229,2.8445,-1.4283;-.2412,.1487,-1.9376;-1.8094,-.2879,-.0746;-1.3958,-2.6507,.1471;.5541,-2.1019,-2.2264;-1.5444,-3.6953,.6207;1.2087,-2.917,-2.7217;-2.2173,1.2684,-1.704; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C10H13BN7)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-1.2105,-1.3455,-.4556;-.2609,-1.0797,-1.5999;-1.3016,.7951,-1.0363;1.518,.9453,1.092;2.5238,-.8821,.6878;3.1613,-.6481,-.5869;2.5203,-.0588,-1.2721;4.1096,-.1071,-.4411;3.3788,-1.6063,-1.0771;2.308,.2835,1.5011;2.0071,-.0149,2.5157;3.236,.8711,1.5778;1.6502,-1.9405,.8115;1.1728,-2.0745,1.7848;1.8536,-2.8244,.2037;-.647,1.9683,-.1594;-.2031,3.3168,1.5745;.5863,3.7049,.5382;-.2915,3.7055,2.5837;1.3227,4.4985,.4648;-.947,2.2505,1.1128;.2888,2.8583,-.5115;-1.6114,1.6801,1.6288;.7229,2.8445,-1.4283;-.2412,.1487,-1.9376;-1.8094,-.2879,-.0746;-1.3958,-2.6507,.1471;.5541,-2.1019,-2.2264;-1.5444,-3.6953,.6207;1.2087,-2.917,-2.7217;-2.2173,1.2684,-1.704; chk=5_p_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 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 1 12.0000000 12.0000000 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 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 1 3.6000000 3.6000000 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 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 843 A 740 A 740 1139 843 64 63 1249.3750523437 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0259662440 0.000000 1.510522 0.000000 2.219831 2.217169 0.000000 3.884289 3.809388 3.535923 0.000000 3.932771 3.609235 4.518767 2.124710 0.000000 4.428962 3.594908 4.711913 2.838614 1.444295 0.000000 4.029958 2.980671 3.923217 2.757091 2.125778 1.107965 0.000000 5.462339 4.624915 5.518134 3.189694 2.095207 1.101490 1.794134 0.000000 4.638535 3.714573 5.260749 3.831244 2.090539 1.098147 1.780483 1.785020 0.000000 4.343034 4.251287 4.441766 1.108730 1.437657 2.440458 2.802300 2.677817 3.371282 0.000000 4.577401 4.818292 4.921453 1.785506 2.088188 3.370360 3.822658 3.629283 4.162065 1.099520 0.000000 5.368327 5.111839 5.237245 1.786819 2.091221 2.645600 3.081950 2.407444 3.634060 1.101081 1.781815 0.000000 3.184841 3.195003 4.428467 2.902395 1.377894 2.430921 2.939275 3.313485 2.582013 2.419588 2.596106 3.317681 0.000000 3.351204 3.807967 4.723931 3.117420 2.109605 3.407901 3.901696 4.177360 3.643657 2.632384 2.339382 3.602305 1.092281 0.000000 3.465636 3.281477 4.959270 3.887478 2.110916 2.659275 3.204896 3.590179 2.334663 3.398384 3.641788 4.178044 1.091853 1.877651 0.000000 3.374429 3.393315 1.604306 2.701916 4.347068 4.640180 3.921580 5.197331 5.461496 3.785250 4.258437 4.393107 4.636720 4.841105 5.418107 0.000000 5.183918 5.423014 3.792309 2.969701 5.084593 5.631214 5.187877 5.863870 6.640659 3.938474 4.107425 4.220018 5.626355 5.568059 6.619943 2.240960 0.000000 5.451868 5.308647 3.809230 2.964876 4.981695 5.181180 4.602458 5.282425 6.214243 3.949358 4.445928 4.016444 5.751300 5.941367 6.659619 2.241316 1.359338 0.000000 5.966097 6.356188 4.753376 3.621901 5.706707 6.397459 6.078031 6.561604 7.422135 4.431593 4.373707 4.635579 6.227988 6.015872 7.273618 3.266315 1.085059 2.225898 0.000000 6.435557 6.155231 4.780704 3.613481 5.517612 5.565410 5.021932 5.458879 6.623787 4.450997 5.004584 4.249434 6.456680 6.705961 7.346833 3.266649 2.226220 1.085076 2.779270 0.000000 3.932004 4.349673 2.619613 2.789326 4.694702 5.307375 4.800214 5.791528 6.195441 3.822891 3.978308 4.428990 4.939704 4.863195 5.867263 1.337230 1.379647 2.190079 2.170278 3.259558 0.000000 4.463472 4.122410 2.657333 2.782449 4.519308 4.533324 3.750594 4.837033 5.459019 3.841522 4.513538 4.123074 5.160640 5.512423 5.937464 1.338537 2.191759 1.381044 3.261132 2.170811 2.129546 0.000000 3.695966 4.457049 2.825234 3.259106 4.954872 5.754004 5.339469 6.341060 6.559398 4.162752 4.093118 4.914722 4.941173 4.676894 5.859056 2.052110 2.159852 3.181106 2.599235 4.231711 1.016445 3.095185 0.000000 4.715978 4.049317 2.907327 3.254504 4.648591 4.341893 3.418232 4.599654 5.194988 4.201578 5.037990 4.387101 5.364116 5.892678 6.006640 2.062621 3.177660 2.150845 4.226881 2.584402 3.098162 1.014456 4.018859 0.000000 2.316986 1.274151 1.534551 3.592840 3.949767 3.746490 2.848122 4.608129 4.114061 4.282720 4.991440 4.997077 3.937037 4.560516 4.220592 2.576390 4.730050 4.411499 5.752884 5.209431 3.771058 3.107486 4.116136 2.908003 0.000000 1.273736 2.313293 1.534757 3.735457 4.439681 5.009950 4.498034 5.933097 5.446193 4.445461 4.620648 5.434099 3.935126 3.942398 4.464208 2.539481 4.277079 4.696549 5.031662 5.745473 2.932103 3.806795 2.610373 4.249372 2.473999 0.000000 1.449501 2.609194 3.644509 4.723798 4.333974 5.031528 4.905877 6.093079 5.038526 4.915361 4.913044 5.991938 3.197521 3.100240 3.254583 4.689328 6.250614 6.668967 6.896145 7.655176 5.015513 5.798270 4.582312 6.096562 3.676357 2.408893 0.000000 2.611798 1.449705 3.640483 4.607222 3.722863 3.405704 2.991808 4.450644 3.089579 4.760314 5.380958 5.522931 3.233630 4.058647 2.848881 4.720394 6.662019 6.431444 7.588004 7.169301 5.687450 5.254967 5.818612 5.013288 2.404429 3.675186 3.120376 0.000000 2.606090 3.663335 4.792540 5.579938 4.946572 5.734769 5.773103 6.780180 5.611144 5.607740 5.454358 6.679836 3.649835 3.371172 3.532546 5.787135 7.202629 7.701305 7.758500 8.682348 5.995970 6.898698 5.469536 7.218656 4.797923 3.487712 1.156604 3.879281 0.000000 3.668328 2.606421 4.787664 5.436623 4.182614 3.676646 3.462773 4.638092 3.021913 5.411415 6.040698 6.078194 3.692145 4.584629 2.997079 5.820201 7.701273 7.406976 8.617071 8.071902 6.786204 6.251723 6.929142 5.924833 3.480676 4.798703 3.883834 1.156725 4.399673 0.000000 3.066737 3.058163 1.228169 4.677090 5.729186 5.818070 4.938891 6.596742 6.322520 5.632154 6.107302 6.377002 5.619878 5.902498 6.079773 2.311140 4.359053 4.338688 5.294551 5.260059 3.242316 3.198454 3.412403 3.347351 2.283276 2.289876 4.411428 4.394673 5.522328 5.503685 0.000000 C10H13BN7(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 0 228.96489999999994 AuxInfo=1/0/N:17,18,27,28,1,2,16,3,29,30,21,22,26,25;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2C2C2N1N1H/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s1;s2;s27;s28;s3;/rC:-1.2571,-1.5133,-.2629;-1.3455,-.7201,1.0195;.6505,-1.6723,.8611;1.2585,1.4013,-.7779;-.6477,2.3396,-.763;-.7897,2.8063,.5964;-.3821,2.0834,1.3304;-.2665,3.7673,.7223;-1.8522,2.9549,.8311;.7011,2.2356,-1.2496;.6983,2.0686,-2.3363;1.2514,3.1676,-1.0475;-1.5994,1.4862,-1.2774;-1.4483,1.1392,-2.3021;-2.6213,1.6057,-.9121;1.9901,-.9051,.4246;3.7369,-.2344,-.8087;3.8014,.4144,.3841;4.3857,-.1892,-1.6772;4.517,1.1375,.7614;2.6153,-1.0357,-.7503;2.7158,-.0202,1.1188;2.2307,-1.6291,-1.4805;2.4394,.2906,2.0441;-.2548,-.7406,1.6779;-.1137,-2.0539,-.414;-2.344,-1.6228,-1.2157;-2.5292,.0028,1.4413;-3.2163,-1.7119,-1.9699;-3.472,.5845,1.7742;.9618,-2.6657,1.5129; 0.5792235 0.3305551 0.2871511 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= 834 834 834 834 834 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -796.522798374064 -796.729140335577 -0.206341961513 -796.942979165119 -0.213838829542 -796.943285643940 -0.000306478822 -796.943346867226 -0.000061223286 -796.943357048353 -0.000010181127 -796.943358079830 -0.000001031477 -796.943358648245 -0.000000568415 -796.943358878852 -0.000000230607 -796.943359005094 -0.000000126242 -796.943359042745 -0.000000037650 -796.943359051633 -0.000000008889 -796.943359053472 -0.000000001838 -796.943359054494 -0.000000001022 -796.943359054835 -0.000000000341 -796.943359054926 -0.000000000091 -796.943359054970 -0.000000000044 -796.943359055 17 0.7552 7.928301749338e+02 -4.352545094231e+03 1.513422474143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571424672 LenY= 1570713180 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. 0.7552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N C C N N H 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 1 0.00522 0.00376 -0.00118 0.00614 0.03863 -0.00305 0.00617 0.00114 0.00106 -0.00253 0.00147 0.00087 0.07805 -0.00628 -0.00587 0.00513 -0.00002 -0.00001 0.00003 0.00003 0.00051 0.00076 0.00001 0.00001 0.00341 0.00365 0.00216 0.00171 0.00115 0.00044 0.00275 5.86575 4.22801 -1.69501 27.46617 12.48043 -3.43292 27.58104 5.08398 4.72404 -2.83976 6.57588 3.88285 87.74124 -28.06608 -26.24114 5.76257 -0.02616 -0.00668 0.11767 0.12538 0.16639 0.24491 0.04644 0.05008 1.10138 1.17814 2.43283 1.92487 0.37062 0.14218 12.29583 2.09305 1.50866 -0.60482 9.80061 4.45333 -1.22495 9.84160 1.81409 1.68565 -1.01330 2.34644 1.38550 31.30826 -10.01467 -9.36349 2.05623 -0.00933 -0.00239 0.04199 0.04474 0.05937 0.08739 0.01657 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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) GINC-BERON205 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-796.9433591 S2=0.755224 S2-1=0. 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