Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 58 59 314 (5D, 7F) def2SVP 96 96 C1[X(C11H18BN4)] C1[X(C11H18BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 198.95549999999997 0 2 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.7901,-.8748,-1.1539;-3.1128,-.5221,-1.1766;-3.8011,-.2129,.0141;-3.0727,-.2946,1.2183;-1.7507,-.6509,1.2188;-1.0686,-.9378,.0375;-4.8532,.0717,.0047;-1.2141,-1.1172,-2.0453;-3.6212,-.487,-2.1418;-3.5491,-.0777,2.176;-1.146,-.7286,2.1209;2.3036,-1.4177,1.2913;2.2658,-1.6435,-1.2104;3.1146,-1.5709,.0317;2.8748,-1.4437,2.237;2.8089,-1.8408,-2.1526;3.8217,-.7227,-.0552;1.0028,-1.4911,-1.2351;1.0413,-1.2601,1.3256;.345,-1.2355,.0425;3.7664,-2.4611,.1021;.8209,2.8169,-.086;-.0649,2.4216,-1.1564;-1.0803,2.8027,-.9706;.2845,2.8445,-2.1114;-.1371,1.3196,-1.2833;2.1709,2.365,-.3052;2.5481,2.7396,-1.2695;2.8346,2.744,.4876;2.2598,1.253,-.3198;.3263,2.4509,1.2213;.9627,2.8961,2.0025;-.6956,2.8353,1.3591;.3025,1.3529,1.3946; /usr/local/CompChem/Gaussian/g16/g16 Output=30_TMA_a.log chk=30_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 14 14 11 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 2 2 3 1 2 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 13 14 14 17 18 19 22 22 22 23 23 23 27 27 27 31 31 31 2 6 8 3 9 4 7 5 10 6 11 20 34 14 15 19 14 16 18 17 21 30 20 20 23 27 31 24 25 26 28 29 30 32 33 34 1.3692 1.3943 1.0886 1.4096 1.0915 1.4097 1.0899 1.3692 1.0915 1.3939 1.0888 1.4447 2.6379 1.5058 1.1052 1.2726 1.5062 1.1052 1.2725 1.1078 1.1056 2.5323 1.4596 1.46 1.4445 1.4404 1.4449 1.1004 1.1014 1.1116 1.1012 1.1012 1.1157 1.1016 1.1004 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 14 14 15 14 14 16 12 12 12 13 13 17 14 13 12 6 6 18 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 17 22 22 22 32 32 33 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 14 14 14 17 18 19 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 31 31 31 31 31 31 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 34 15 19 19 16 18 18 13 17 21 17 21 21 30 20 20 18 19 19 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 27 32 33 34 33 34 34 31 121.715 123.7123 114.5702 120.9489 118.2202 120.8308 117.1593 121.4222 121.4176 120.954 120.829 118.2168 121.7158 123.7165 114.5667 117.4943 121.2405 121.2173 91.1711 115.7881 124.7081 119.5032 115.7684 124.7214 119.5097 113.0315 109.3559 110.2577 109.3843 110.2401 104.1936 102.236 116.8268 116.8324 118.2944 118.2413 123.464 112.0912 113.032 112.2731 110.2409 110.0569 113.3148 107.8248 107.614 107.5959 110.3411 110.3262 112.9193 107.8796 107.4711 107.7196 145.6328 109.969 110.0406 113.4812 107.848 107.5156 107.7954 146.4999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 15 15 15 19 19 19 14 15 16 16 16 18 18 18 14 16 12 13 21 14 13 13 12 12 27 27 27 31 31 31 23 23 23 31 31 31 23 23 23 27 27 27 22 28 29 22 32 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 17 18 18 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 20 20 20 20 34 14 14 14 14 14 14 19 19 14 14 14 14 14 14 18 18 17 17 17 30 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 34 34 34 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 34 34 18 19 18 19 31 13 17 21 13 17 21 20 20 12 17 21 12 17 21 20 20 30 30 30 27 6 19 6 18 24 25 26 24 25 26 28 29 30 28 29 30 32 33 34 32 33 34 17 17 17 11 11 11 -0.279 179.7498 -179.675 0.3538 1.1409 -176.371 -179.4116 3.0766 -0.5327 179.8126 179.4377 -0.217 0.4615 -179.3917 -179.8838 0.263 0.4241 -179.9628 -179.7189 -0.1058 -1.2134 176.299 179.1405 -3.3471 -112.1458 67.4923 -0.9379 178.857 -178.357 1.4379 68.2141 175.1363 -62.7503 51.2458 -5.1441 116.9694 -129.0345 0.3291 -179.9609 -175.0863 62.8162 -51.1862 5.1544 -116.9431 129.0545 -0.3454 179.9037 -64.6765 59.6006 177.4586 166.4858 174.5011 -5.2824 -174.4923 5.2912 -178.6184 -59.8059 60.7103 53.2816 172.0941 -67.3898 56.7358 175.8472 -63.5547 -174.7631 -55.6518 64.9464 -172.0963 -53.4332 67.4408 59.8984 178.5615 -60.5645 -159.0241 79.056 -36.9498 -127.0105 111.1493 -4.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 314 A 526 330 1082.3201166500 34 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 64 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00067 0.00162 0.00308 0.00426 0.00634 0.00832 0.00876 0.00988 0.01264 0.01625 0.01670 0.01739 0.01887 0.01919 0.02012 0.02095 0.02143 0.02178 0.02229 0.02240 0.02289 0.02320 0.02573 0.03193 0.04182 0.04938 0.05578 0.05752 0.06394 0.06743 0.07091 0.07304 0.07587 0.07798 0.09195 0.09589 0.11468 0.11636 0.12354 0.13988 0.14260 0.15690 0.15957 0.15993 0.16002 0.16029 0.16046 0.16100 0.16135 0.16356 0.17347 0.17996 0.19868 0.21844 0.22017 0.22441 0.23348 0.23625 0.24542 0.25376 0.29396 0.30540 0.30669 0.31470 0.32452 0.32908 0.33035 0.33111 0.33166 0.33485 0.33517 0.33575 0.33597 0.33690 0.33753 0.34477 0.34646 0.34668 0.34786 0.34835 0.35178 0.36225 0.36978 0.38040 0.40680 0.41332 0.42024 0.43625 0.44422 0.46127 0.48277 0.51288 0.54611 0.69802 0.76585 -5.68920156e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.58667 2.63569 2.05771 2.66505 2.06261 2.66505 2.05948 2.58667 2.06262 2.63570 2.05770 2.72584 5.41381 2.84799 2.08802 2.40424 2.84802 2.08801 2.40425 2.09581 2.08519 4.80068 2.75930 2.75932 2.72774 2.71899 2.72771 2.07934 2.08141 2.10454 2.08063 2.08062 2.11310 2.08141 2.07935 2.10454 2.12345 2.15971 1.99999 2.11125 2.06342 2.10852 2.04491 2.11913 2.11913 2.11124 2.10852 2.06343 2.12345 2.15973 1.99996 2.05178 2.11512 2.11512 1.56009 2.02563 2.16951 2.08803 2.02561 2.16953 2.08802 1.96260 1.89799 1.93653 1.89801 1.93653 1.82641 2.34081 2.03215 2.03217 2.06942 2.06948 2.14426 1.95936 1.97272 1.95938 1.92449 1.92232 1.97760 1.88455 1.87518 1.87655 1.92780 1.92781 1.97065 1.88310 1.87560 1.87568 3.00335 1.92236 1.92450 1.97759 1.88454 1.87654 1.87516 2.07268 -0.00542 3.13725 -3.13709 0.00558 0.02295 -3.06723 -3.12771 0.06529 -0.01241 3.13667 3.12808 -0.00603 0.01239 -3.12810 -3.13669 0.00601 0.00546 3.13702 -3.13721 -0.00565 -0.02297 3.06721 3.12780 -0.06521 -2.03010 1.10210 -0.02250 3.11191 -3.11081 0.02359 1.00358 2.90104 -1.27911 0.72060 -0.24812 1.85491 -2.42857 0.01539 -3.13403 -2.90109 1.27908 -0.72064 0.24798 -1.85504 2.42843 -0.01514 3.13418 -1.07478 1.06768 3.13804 0.03065 2.87745 -0.25663 -2.87758 0.25650 -3.12823 -1.05011 1.05252 0.91688 2.99499 -1.18556 0.97853 3.06040 -1.12207 -3.05956 -0.97768 1.12302 -2.99462 -0.91648 1.18593 1.05050 3.12863 -1.05214 -0.02671 -2.15693 2.10356 -2.33221 1.82254 -0.20204 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00000 0.00000 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-0.00004 -0.00008 -0.00008 -0.00008 -0.00109 -0.00110 -0.00110 -0.00001 -0.00002 -0.00001 2.58667 2.63570 2.05770 2.66505 2.06261 2.66506 2.05948 2.58667 2.06262 2.63570 2.05770 2.72584 5.41433 2.84799 2.08801 2.40425 2.84801 2.08801 2.40424 2.09581 2.08519 4.79989 2.75930 2.75932 2.72773 2.71896 2.72769 2.07934 2.08141 2.10454 2.08063 2.08062 2.11310 2.08141 2.07935 2.10454 2.12345 2.15971 1.99999 2.11124 2.06342 2.10852 2.04491 2.11913 2.11912 2.11123 2.10852 2.06343 2.12346 2.15976 1.99993 2.05178 2.11515 2.11509 1.55989 2.02562 2.16951 2.08803 2.02560 2.16953 2.08802 1.96258 1.89800 1.93654 1.89799 1.93653 1.82641 2.34095 2.03214 2.03217 2.06945 2.06947 2.14425 1.95937 1.97274 1.95938 1.92449 1.92232 1.97759 1.88455 1.87517 1.87656 1.92782 1.92780 1.97064 1.88310 1.87559 1.87570 3.00344 1.92236 1.92449 1.97763 1.88455 1.87652 1.87514 2.07286 -0.00543 3.13725 -3.13709 0.00560 0.02302 -3.06716 -3.12766 0.06534 -0.01244 3.13665 3.12803 -0.00606 0.01242 -3.12805 -3.13667 0.00604 0.00548 3.13706 -3.13721 -0.00562 -0.02304 3.06714 3.12771 -0.06530 -2.03013 1.10210 -0.02250 3.11187 -3.11081 0.02356 1.00362 2.90098 -1.27920 0.72052 -0.24819 1.85482 -2.42864 0.01541 -3.13401 -2.90105 1.27912 -0.72059 0.24805 -1.85496 2.42851 -0.01515 3.13420 -1.07509 1.06734 3.13771 0.03213 2.87737 -0.25667 -2.87749 0.25654 -3.12826 -1.05014 1.05250 0.91681 2.99493 -1.18561 0.97835 3.06022 -1.12225 -3.05970 -0.97783 1.12289 -2.99465 -0.91652 1.18589 1.05042 3.12856 -1.05222 -0.02780 -2.15802 2.10246 -2.33222 1.82252 -0.20205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000802 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.542565e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 13 14 14 17 18 19 22 22 22 23 23 23 27 27 27 31 31 31 2 6 8 3 9 4 7 5 10 6 11 20 34 14 15 19 14 16 18 17 21 30 20 20 23 27 31 24 25 26 28 29 30 32 33 34 1.3688 1.3947 1.0889 1.4103 1.0915 1.4103 1.0898 1.3688 1.0915 1.3948 1.0889 1.4425 2.8649 1.5071 1.1049 1.2723 1.5071 1.1049 1.2723 1.1091 1.1034 2.5404 1.4602 1.4602 1.4435 1.4388 1.4434 1.1003 1.1014 1.1137 1.101 1.101 1.1182 1.1014 1.1003 1.1137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 14 14 15 14 14 16 12 12 12 13 13 17 14 13 12 6 6 18 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 17 22 22 22 32 32 33 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 14 14 14 17 18 19 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 31 31 31 31 31 31 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 34 15 19 19 16 18 18 13 17 21 17 21 21 30 20 20 18 19 19 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 27 32 33 34 33 34 34 31 121.6646 123.7422 114.591 120.9655 118.2254 120.8091 117.1646 121.4169 121.417 120.9649 120.8094 118.2257 121.665 123.7436 114.5891 117.5581 121.1872 121.1875 89.3864 116.0599 124.3036 119.6351 116.0588 124.3048 119.635 112.4484 108.7466 110.955 108.7477 110.9548 104.6454 134.1186 116.4333 116.4347 118.5692 118.5723 122.8571 112.2629 113.0287 112.2642 110.2652 110.1409 113.308 107.9766 107.4402 107.5183 110.455 110.4551 112.9101 107.8936 107.464 107.4686 172.0793 110.1432 110.2657 113.3074 107.976 107.5177 107.4388 118.7557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 15 15 15 19 19 19 14 15 16 16 16 18 18 18 14 16 12 13 21 14 13 13 12 12 27 27 27 31 31 31 23 23 23 31 31 31 23 23 23 27 27 27 22 28 29 22 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 17 18 18 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 20 20 20 20 34 14 14 14 14 14 14 19 19 14 14 14 14 14 14 18 18 17 17 17 30 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 34 34 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 34 34 18 19 18 19 31 13 17 21 13 17 21 20 20 12 17 21 12 17 21 20 20 30 30 30 27 6 19 6 18 24 25 26 24 25 26 28 29 30 28 29 30 32 33 34 32 33 34 17 17 17 11 11 -0.3105 179.7514 -179.742 0.3199 1.315 -175.7394 -179.2048 3.7407 -0.7109 179.7179 179.2256 -0.3456 0.7098 -179.2268 -179.719 0.3444 0.3128 179.7378 -179.749 -0.324 -1.3162 175.7382 179.2096 -3.736 -116.3162 63.1456 -1.289 178.2992 -178.2363 1.3518 57.5008 166.2176 -73.2878 41.2871 -14.2164 106.2782 -139.1468 0.8819 -179.5666 -166.2202 73.2858 -41.2896 14.2083 -106.2857 139.1388 -0.8672 179.5756 -61.5805 61.1733 179.7965 1.7559 164.8658 -14.7037 -164.8731 14.6964 -179.2342 -60.167 60.305 52.5331 171.6004 -67.9277 56.0656 175.3482 -64.2901 -175.2997 -56.0171 64.3446 -171.5788 -52.5104 67.9486 60.1892 179.2575 -60.2834 -1.5304 -123.5828 120.5253 -133.6257 104.4239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0261362301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 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2.162965 1.103436 2.491651 2.491656 1.751114 3.265342 3.265352 3.700403 0.000000 4.488775 5.029777 5.299282 5.029564 4.488555 4.173031 6.033667 4.695308 5.610346 5.609986 4.694850 4.805953 4.804848 4.850202 5.446417 5.444676 4.306417 4.526286 4.527340 4.171122 5.895849 0.000000 3.531615 4.108783 4.710707 4.761621 4.267502 3.606419 5.472851 3.538064 4.523165 5.558459 4.752923 4.922219 4.264956 4.757531 5.781979 4.781679 4.402486 3.784151 4.527671 3.725459 5.814482 1.443457 0.000000 2.980885 3.243882 3.778257 4.020792 3.805168 3.289903 4.453355 3.197593 3.622408 4.826435 4.476773 5.403792 4.828707 5.432955 6.289912 5.409751 5.240379 4.082191 4.763073 3.832942 6.514336 2.096326 1.100341 0.000000 4.278807 4.782823 5.512599 5.736451 5.315082 4.564180 6.187440 4.085404 4.982581 6.550319 5.842851 5.757721 4.764143 5.359364 6.623474 5.057285 4.899512 4.407385 5.488641 4.625854 6.347171 2.095616 1.101434 1.781009 0.000000 3.050731 3.958032 4.734337 4.712945 3.974208 3.034397 5.633630 2.862539 4.433224 5.608171 4.424886 4.111801 3.175790 3.815046 5.065545 3.704462 3.602460 2.703530 3.780314 2.860188 4.857154 2.143817 1.113672 1.784813 1.786584 0.000000 5.502410 6.245971 6.612008 6.246780 5.503334 5.063308 7.408860 5.528799 6.820985 6.822303 5.530323 4.683217 4.680586 4.466421 5.189099 5.184901 3.651201 4.789482 4.791968 4.662683 5.381566 1.438825 2.393213 3.347045 2.660636 2.714944 0.000000 6.005391 6.718988 7.223529 7.031385 6.349967 5.773991 7.977187 5.881494 7.147269 7.669782 6.485600 5.506513 5.082761 5.039773 6.064034 5.377716 4.165577 5.254660 5.674786 5.379962 5.885704 2.095164 2.632339 3.642961 2.420880 3.028264 1.101020 0.000000 6.349548 7.031741 7.224976 6.720905 6.006693 5.773972 7.979010 6.484315 7.669829 7.149903 5.883016 5.082932 5.501800 5.036722 5.379401 6.057705 4.161653 5.671097 5.255602 5.378952 5.882493 2.095161 3.348854 4.177935 3.644583 3.742713 1.101014 1.780280 0.000000 5.331145 6.277566 6.733507 6.279159 5.333015 4.755964 7.636233 5.263022 6.909636 6.912230 5.266260 3.766673 3.762388 3.406818 4.278617 4.271971 2.540410 4.076376 4.080290 4.061270 4.280608 2.138516 2.740950 3.742353 3.122831 2.590047 1.118206 1.789299 1.789347 0.000000 4.269617 4.764857 4.714211 4.111418 3.532919 3.607386 5.476787 4.754659 5.561996 4.525655 3.538006 4.262765 4.919123 4.754131 4.779663 5.778480 4.398294 4.525732 3.783124 3.724612 5.811024 1.443441 2.407742 2.621146 3.354320 2.790362 2.393218 3.348827 2.631985 2.741392 0.000000 5.317609 5.740617 5.517594 4.787005 4.281079 4.565514 6.193230 5.844671 6.554807 4.987040 4.086217 4.760861 5.753511 5.354439 5.054003 6.618643 4.893320 5.486122 4.405946 4.624807 6.342006 2.095632 3.354322 3.601575 4.169179 3.811448 2.660855 3.644500 2.420762 3.123795 1.101436 0.000000 3.808345 4.025406 3.782277 3.245420 2.980465 3.290532 4.457906 4.480032 4.831906 3.622919 3.194656 4.825430 5.401668 5.429750 5.406056 6.287907 5.236700 4.762021 4.079605 3.831743 6.511030 2.096319 2.620985 2.350430 3.601578 3.094253 3.347054 4.177920 3.642822 3.742573 1.100343 1.781006 0.000000 3.976256 4.716255 4.738633 3.962344 3.053899 3.036035 5.638293 4.425916 5.611351 4.437819 2.864864 3.172928 4.107325 3.810224 3.702133 5.060583 3.596561 3.777405 2.702680 2.859181 4.852422 2.143800 2.790518 3.094771 3.811477 2.718849 2.714783 3.742765 3.027405 2.590393 1.113676 1.786582 1.784802 0.000000 C11H18BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.7925,-.7024,-1.193;-3.0728,-.2183,-1.2035;-3.7575,.0486,.0002;-3.0727,-.2191,1.2036;-1.7924,-.7033,1.1926;-1.1113,-.9453,-.0003;-4.7753,.4384,.0003;-1.2208,-.9202,-2.0937;-3.5511,-.0448,-2.1691;-3.5509,-.0463,2.1693;-1.2206,-.9216,2.0931;2.2058,-1.6496,1.2521;2.206,-1.6472,-1.2533;3.0353,-1.5297,-.0004;2.7653,-1.8093,2.1914;2.7657,-1.8051,-2.1928;3.5418,-.543,.0006;.9365,-1.5683,-1.283;.9363,-1.5706,1.2817;.2675,-1.3688,-.0005;3.8577,-2.2654,-.001;.7899,2.7695,.0013;.2795,2.1575,-1.2022;-.8196,2.1152,-1.1717;.5725,2.7506,-2.0829;.6493,1.1188,-1.3594;2.2257,2.8627,-.0012;2.5742,3.4092,-.8912;2.5776,3.4067,.889;2.7269,1.8631,-.0037;.284,2.1551,1.2055;.5799,2.7466,2.0863;-.8152,2.1124,1.1788;.6546,1.1162,1.3594; 0.6127873 0.4343558 0.3316830 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 0.7918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.05622 -0.04818 0.08176 -0.04808 0.05612 -0.02965 -0.00674 -0.00486 0.00191 0.00190 -0.00485 0.02022 0.02031 -0.00952 -0.00162 -0.00163 0.00654 -0.02454 -0.02447 0.02861 0.00540 0.00056 0.00034 0.00003 0.00001 0.00003 0.00010 0.00000 0.00001 0.00003 0.00036 0.00002 0.00005 0.00005 63.20306 -54.16064 91.91728 -54.05160 63.08479 -9.57909 -30.11310 -21.74494 8.52363 8.50486 -21.69511 22.72613 22.83657 -10.70700 -7.22401 -7.26785 29.25170 -7.92887 -7.90499 41.03895 24.12021 0.17986 0.38686 0.14829 0.05895 0.15400 0.10959 0.01831 0.02366 0.15240 0.40693 0.10840 0.23715 0.21210 22.55243 -19.32586 32.79837 -19.28696 22.51022 -3.41806 -10.74510 -7.75913 3.04144 3.03474 -7.74136 8.10925 8.14866 -3.82052 -2.57771 -2.59335 10.43774 -2.82922 -2.82070 14.64372 8.60669 0.06418 0.13804 0.05291 0.02103 0.05495 0.03911 0.00653 0.00844 0.05438 0.14520 0.03868 0.08462 0.07568 21.08227 -18.06604 30.66030 -18.02967 21.04282 -3.19524 -10.04465 -7.25333 2.84318 2.83692 -7.23671 7.58062 7.61746 -3.57147 -2.40967 -2.42429 9.75732 -2.64479 -2.63682 13.68912 8.04564 0.05999 0.12904 0.04946 0.01966 0.05137 0.03656 0.00611 0.00789 0.05084 0.13574 0.03616 0.07910 0.07075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.140896 0.063856 -0.183354 0.064100 -0.139870 -0.046175 0.031575 -0.008066 0.005722 0.005989 -0.006765 -0.055533 -0.056100 -0.000357 -0.002510 -0.002963 0.002445 0.048484 0.048228 -0.051124 0.001779 -0.000284 -0.001174 -0.001034 -0.000527 -0.000646 0.000017 0.000094 0.000183 0.000936 -0.000540 -0.000237 -0.000982 0.000269 0.306287 -0.128547 0.425953 -0.129338 0.306116 0.091256 0.001992 -0.002471 -0.004562 -0.005000 -0.004479 0.108565 0.107709 0.001575 -0.001509 -0.001061 -0.001537 -0.083636 -0.084759 0.125131 -0.000953 0.001767 0.003123 0.002663 0.001042 0.002932 0.001446 0.000605 0.000667 0.001146 0.002366 0.000855 0.002431 0.001590 -0.165392 0.064691 -0.242598 0.065238 -0.166246 -0.045081 -0.033567 0.010537 -0.001160 -0.000989 0.011244 -0.053032 -0.051608 -0.001218 0.004019 0.004024 -0.000908 0.035152 0.036532 -0.074007 -0.000826 -0.001484 -0.001949 -0.001629 -0.000516 -0.002286 -0.001462 -0.000699 -0.000851 -0.002082 -0.001826 -0.000618 -0.001449 -0.001859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.127313 -0.056452 0.179941 -0.055106 0.129253 0.031509 -0.008620 -0.000671 -0.003476 -0.002713 0.002829 0.018363 0.017940 -0.000161 0.000420 -0.000844 0.001632 -0.018276 -0.018510 0.031875 -0.002166 0.001459 0.001356 0.000676 0.000844 0.002948 0.001215 0.000883 0.000946 0.001865 0.001551 0.000907 0.000876 0.002998 -0.017183 -0.002064 -0.018297 0.012723 -0.007769 -0.003025 -0.000294 -0.019492 -0.004080 0.004416 0.019832 0.001646 -0.004898 -0.000004 0.007317 -0.007117 -0.000188 0.001716 0.001269 -0.003234 0.000162 -0.000036 -0.000363 -0.000265 -0.000491 -0.000374 -0.000142 -0.000340 0.000142 -0.000347 0.000337 0.000492 0.000268 0.000878 -0.048293 0.022787 -0.067520 0.016201 -0.044941 -0.013654 -0.003277 0.006673 0.001596 -0.000759 -0.004075 -0.010498 -0.019466 -0.000250 -0.000755 0.001745 0.000038 0.015889 0.006639 -0.018621 0.000043 -0.000019 -0.001341 -0.001069 -0.001230 -0.003341 -0.000200 -0.000489 0.000161 -0.000401 0.001231 0.000972 0.001184 0.003113 0.8325 -0.1664 0.5285 -0.4917 0.2179 0.8431 0.2554 0.9617 -0.0996 -0.1773 -0.1679 0.3451 -23.786 -22.524 46.31 -8.487 -8.037 16.524 -7.934 -7.513 15.447 1 C 13 0.2574 0.961 -0.1014 0.4483 -0.0258 0.8935 0.856 -0.2755 -0.4375 -0.1461 0.063 0.0831 -19.602 8.454 11.148 -6.994 3.016 3.978 -6.538 2.82 3.719 2 C 13 0.0168 0.095 0.9953 0.9648 -0.2628 0.0088 0.2624 0.9602 -0.0961 -0.2494 -0.2325 0.4819 -33.461 -31.203 64.664 -11.94 -11.134 23.074 -11.161 -10.408 21.569 3 C 13 0.2582 0.9619 -0.0895 -0.4186 0.1949 0.887 0.8707 -0.1915 0.453 -0.1456 0.0628 0.0828 -19.543 8.426 11.117 -6.973 3.007 3.967 -6.519 2.811 3.708 4 C 13 0.8143 -0.2658 -0.516 0.5199 -0.061 0.852 0.2579 0.9621 -0.0885 -0.1771 -0.1678 0.3449 -23.77 -22.513 46.283 -8.482 -8.033 16.515 -7.929 -7.51 15.438 5 C 13 0.9771 -0.2127 0.0064 0.0143 0.0954 0.9953 0.2123 0.9724 -0.0963 -0.0531 -0.0464 0.0995 -2.046 -1.791 3.837 -0.73 -0.639 1.369 -0.683 -0.597 1.28 6 N 14 0.017 0.095 0.9953 0.2611 0.9605 -0.0961 0.9652 -0.2615 0.0085 -0.0339 -0.0 0.0339 -18.079 -0.012 18.092 -6.451 -0.004 6.456 -6.031 -0.004 6.035 7 H 1 0.8213 -0.1678 0.5453 0.2603 0.9607 -0.0964 -0.5077 0.2211 0.8327 -0.0209 -0.0033 0.0242 -11.137 -1.773 12.909 -3.974 -0.632 4.606 -3.715 -0.591 4.306 8 H 1 0.2537 0.9609 -0.1107 0.4195 -0.0062 0.9077 0.8716 -0.2767 -0.4046 -0.0057 -0.0031 0.0087 -3.022 -1.63 4.652 -1.078 -0.582 1.66 -1.008 -0.544 1.552 9 H 1 0.2571 0.9625 -0.0866 -0.3867 0.1846 0.9036 0.8857 -0.1988 0.4196 -0.0057 -0.003 0.0087 -3.018 -1.619 4.637 -1.077 -0.578 1.655 -1.007 -0.54 1.547 10 H 1 0.8029 -0.2712 -0.5309 0.2641 0.9602 -0.091 0.5344 -0.0671 0.8426 -0.0208 -0.0033 0.0241 -11.115 -1.768 12.884 -3.966 -0.631 4.597 -3.708 -0.59 4.298 11 H 1 0.8784 -0.1252 -0.4613 0.4655 0.0046 0.8851 0.1086 0.9921 -0.0623 -0.059 -0.0522 0.1112 -7.919 -7.008 14.927 -2.826 -2.5 5.326 -2.642 -2.337 4.979 12 C 13 0.892 -0.0433 0.45 -0.4388 0.1565 0.8849 0.1088 0.9867 -0.1206 -0.0594 -0.0526 0.1121 -7.977 -7.062 15.038 -2.846 -2.52 5.366 -2.661 -2.355 5.016 13 C 13 0.0203 0.0897 0.9958 0.9965 0.0788 -0.0274 -0.081 0.9928 -0.0878 -0.0012 -4.0E-4 0.0016 -0.166 -0.05 0.216 -0.059 -0.018 0.077 -0.056 -0.017 0.072 14 C 13 0.83 -0.1296 -0.5424 0.1302 0.9908 -0.0376 0.5423 -0.0394 0.8393 -0.0074 -0.0014 0.0088 -3.926 -0.76 4.686 -1.401 -0.271 1.672 -1.309 -0.254 1.563 15 H 1 0.846 -0.0338 0.532 0.13 0.981 -0.1444 -0.517 0.1913 0.8343 -0.0074 -0.0014 0.0088 -3.951 -0.763 4.713 -1.41 -0.272 1.682 -1.318 -0.254 1.572 16 H 1 -0.3378 0.9377 -0.0813 0.0118 0.0905 0.9958 0.9411 0.3355 -0.0416 -0.0021 -9.0E-4 0.003 -1.136 -0.484 1.619 -0.405 -0.173 0.578 -0.379 -0.161 0.54 17 H 1 0.133 0.9828 -0.1285 0.0485 0.123 0.9912 0.9899 -0.1381 -0.0313 -0.0882 0.0372 0.051 -3.401 1.435 1.966 -1.214 0.512 0.702 -1.135 0.479 0.656 18 N 14 0.1353 0.9893 -0.0543 -0.0182 0.0573 0.9982 0.9906 -0.134 0.0258 -0.0877 0.0369 0.0508 -3.381 1.423 1.958 -1.206 0.508 0.699 -1.128 0.475 0.653 19 N 14 0.0142 0.0901 0.9958 0.985 -0.1725 0.0015 0.1719 0.9809 -0.0912 -0.0757 -0.0567 0.1324 -12.967 -9.71 22.677 -4.627 -3.465 8.092 -4.325 -3.239 7.564 20 B 11 0.4829 0.8713 -0.0871 0.0142 0.0917 0.9957 0.8756 -0.4821 0.0319 -0.0022 -8.0E-4 0.003 -1.151 -0.437 1.588 -0.411 -0.156 0.567 -0.384 -0.146 0.53 21 H 1 0.0499 -0.0165 0.9986 0.886 -0.4608 -0.0519 0.461 0.8874 -0.0084 -0.0015 -0.001 0.0025 -0.057 -0.04 0.097 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6.657137916871e+02 -3.727766087319e+03 1.304993007081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637794 LenY= 1572528453 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. 0.7909 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.05627 -0.04842 0.08283 -0.04843 0.05627 -0.02639 -0.00683 -0.00491 0.00190 0.00190 -0.00491 0.02017 0.02017 -0.00864 -0.00148 -0.00148 0.00650 -0.02165 -0.02164 0.02716 0.00375 0.00205 0.00066 0.00005 0.00005 0.00006 0.00020 -0.00000 -0.00000 0.00000 0.00066 0.00005 0.00005 0.00006 63.25361 -54.43648 93.11213 -54.43907 63.25502 -8.52538 -30.54100 -21.93085 8.50705 8.50756 -21.93246 22.67521 22.68023 -9.70804 -6.60536 -6.60709 29.05195 -6.99641 -6.99346 38.95677 16.74930 0.66312 0.73660 0.20446 0.20474 0.25017 0.22537 -0.02125 -0.02116 0.00630 0.74087 0.20444 0.20133 0.25010 22.57046 -19.42429 33.22472 -19.42521 22.57096 -3.04207 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2.54265 2.54343 2.55556 2.56810 2.58298 2.60447 2.69185 2.72045 2.72105 2.72946 2.73995 2.74999 2.77814 2.79765 2.80886 2.81501 2.81556 2.81773 2.81965 2.82471 2.83404 2.90981 2.93208 2.95177 2.95632 2.97049 2.98353 2.99093 3.01157 3.01190 3.01467 3.05728 3.06349 3.07294 3.17622 3.18515 3.24068 3.24265 3.24741 3.24822 3.26616 3.26932 3.33939 3.50940 3.50988 3.73612 -14.48754 -14.42376 -14.42076 -14.42067 -10.35873 -10.35868 -10.32719 -10.32717 -10.32352 -10.31280 -10.30604 -10.30601 -10.30470 -10.30468 -10.29465 -6.87069 -1.05437 -1.02261 -1.00928 -0.97180 -0.89481 -0.85217 -0.85080 -0.78929 -0.78627 -0.72847 -0.72720 -0.69456 -0.68192 -0.66840 -0.63256 -0.57691 -0.57267 -0.56037 -0.55530 -0.54846 -0.54798 -0.54361 -0.54313 -0.53581 -0.51580 -0.50281 -0.49153 -0.49079 -0.46774 -0.46537 -0.44271 -0.44197 -0.43803 -0.43771 -0.43732 -0.42009 -0.40581 -0.36875 -0.36334 -0.33682 -0.30629 -0.28143 -0.00309 0.04669 0.05218 0.07596 0.11410 0.14944 0.15223 0.16490 0.17816 0.18606 0.19239 0.19250 0.19285 0.19585 0.20525 0.21312 0.21473 0.22208 0.22572 0.23603 0.23927 0.25214 0.26319 0.26992 0.27933 0.28067 0.30214 0.31318 0.32509 0.32938 0.33950 0.35503 0.35750 0.36497 0.38997 0.39063 0.43479 0.45054 0.45952 0.47573 0.48593 0.48622 0.50030 0.51023 0.51921 0.52454 0.53640 0.54090 0.54566 0.56051 0.56222 0.57949 0.58416 0.59269 0.59789 0.59850 0.60261 0.62444 0.62529 0.64410 0.64735 0.66852 0.67431 0.69029 0.70268 0.70421 0.72092 0.72610 0.73386 0.73443 0.73934 0.74227 0.74912 0.75004 0.75055 0.75639 0.75796 0.76890 0.77312 0.77686 0.79184 0.79711 0.79875 0.80160 0.81318 0.82096 0.82679 0.83273 0.84187 0.86023 0.86429 0.88294 0.88679 0.90990 0.91572 0.91855 0.92994 0.95712 0.99301 1.00160 1.00927 1.01907 1.03912 1.05421 1.06386 1.09159 1.09793 1.10368 1.14211 1.14855 1.17472 1.18479 1.20584 1.21032 1.21482 1.24644 1.25312 1.25886 1.27340 1.27945 1.28455 1.29000 1.30117 1.34611 1.34932 1.35632 1.37254 1.39911 1.41727 1.43428 1.46101 1.46442 1.49016 1.49336 1.52079 1.57903 1.58231 1.59068 1.61994 1.62512 1.65239 1.66062 1.68021 1.70383 1.71190 1.73990 1.74254 1.74490 1.75776 1.76436 1.77445 1.80809 1.82262 1.82858 1.83545 1.84313 1.85240 1.85488 1.86642 1.86741 1.88497 1.89486 1.90165 1.91100 1.92190 1.92407 1.93211 1.94293 1.95796 1.96201 1.97437 1.97772 1.98482 2.00308 2.00981 2.02546 2.03194 2.04681 2.05049 2.05753 2.06699 2.07218 2.09358 2.09706 2.11493 2.11779 2.12550 2.12962 2.19315 2.22115 2.22782 2.26171 2.28108 2.29820 2.31181 2.33389 2.35187 2.36019 2.38936 2.39318 2.42513 2.42869 2.43436 2.45283 2.45628 2.47208 2.48716 2.49260 2.51223 2.52526 2.54299 2.54390 2.55965 2.56891 2.58493 2.60530 2.69277 2.72053 2.72301 2.73462 2.74009 2.75013 2.78122 2.80068 2.81122 2.81592 2.81595 2.82046 2.82068 2.83196 2.83512 2.91065 2.93383 2.95250 2.95636 2.97193 2.98356 2.99181 3.01174 3.01273 3.01520 3.05946 3.06656 3.07488 3.17763 3.18811 3.24074 3.24282 3.24754 3.24925 3.26620 3.26937 3.34075 3.51077 3.51129 3.73852 2-A. 8.91009467e-01 -7.51428127e-02 -1.29748931e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2647 -0.1910 -0.0003 2.2728 -80.6419 -103.8991 -95.2471 -5.3439 0.0006 -0.0058 12.6208 -10.6364 -1.9844 -5.3439 0.0006 -0.0058 26.7165 -11.4293 0.0202 22.2874 -4.2206 0.0066 -4.5343 11.3689 -0.0472 0.0066 -2476.9369 -1799.1756 -743.7234 -104.9548 -0.0189 -11.3470 -0.1362 0.0081 -0.0041 -701.7473 -517.9817 -409.3114 0.0025 0.0089 -2.8020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -673.1668608 0.790937 0. 0.75122 9.168E-9 3.626E-6 9.4334644,-7.9453796,-1.4880848,-3.8479238,-0.1649904,0.4035609 C01 [X(C11H18B1N4)] 0.8911366 -0.0693945 -0.0245831 -0.000003062 -0.000000268 -0.000003073 -0.000000268 0.000000380 -0.000001556 -0.000003499 0.000001332 -0.000000018 0.000000531 -0.000000316 0.000001485 0.000005740 0.000002850 -0.000003592 0.000005066 0.000000533 0.000001572 0.000000596 -0.000000021 0.000000182 -0.000000255 0.000000329 0.000001036 -0.000000089 -0.000000094 -0.000000330 0.000000653 0.000000052 -0.000000557 -0.000001047 -0.000005391 0.000005688 0.000005411 0.000006107 -0.000001907 0.000004090 -0.000001047 0.000004114 0.000009518 0.000000035 -0.000002556 -0.000000063 -0.000002461 -0.000001899 0.000000491 -0.000000163 0.000000335 -0.000018171 0.000003478 -0.000000488 0.000000464 -0.000000359 -0.000001200 -0.000008910 0.000000102 0.000000937 -0.000004103 -0.000002315 0.000003044 0.000000452 -0.000000584 -0.000001030 0.000010256 0.000000335 -0.000001602 0.000001587 0.000003991 0.000003845 0.000000919 -0.000000573 -0.000000057 -0.000001343 0.000000300 0.000001322 -0.000000772 -0.000000094 0.000000538 -0.000009158 -0.000002596 -0.000005963 0.000000378 -0.000000130 -0.000000306 0.000000026 0.000001586 0.000000237 0.000006951 -0.000002087 0.000005942 0.000002787 -0.000002840 -0.000002639 0.000001030 0.000000162 -0.000001240 0.000002889 0.000000260 -0.000001683 -0.000009095 -0.000000492 0.000001419 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.8493,-.7868,-1.0964;-3.133,-.3118,-1.0885;-3.7824,.0042,.1229;-3.0586,-.2053,1.3151;-1.7756,-.6813,1.2856;-1.1298,-.9719,.084;-4.8026,.3871,.1376;-1.304,-1.0409,-2.004;-3.6423,-.1846,-2.0454;-3.5082,.0073,2.2867;-1.1745,-.8556,2.1767;2.2297,-1.5985,1.2624;2.1526,-1.7078,-1.2395;3.0192,-1.5293,-.0194;2.8192,-1.7126,2.19;2.6842,-1.9038,-2.188;3.5178,-.5404,-.078;.8822,-1.6384,-1.233;.9612,-1.5264,1.328;.2516,-1.3862,.0596;3.8469,-2.2591,-.0131;.7417,2.7513,-.1384;.1992,2.083,-1.2971;-.8981,2.0351,-1.2304;.4602,2.6381,-2.2119;.572,1.0408,-1.4195;2.176,2.8535,-.1899;2.4926,3.362,-1.1137;2.5509,3.4388,.664;2.6846,1.858,-.1636;.278,2.188,1.1071;.5963,2.82,1.9511;-.8212,2.1372,1.1165;.6612,1.1594,1.2953; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 96 C1[X(C11H18BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.8493,-.7868,-1.0964;-3.133,-.3118,-1.0885;-3.7824,.0042,.1229;-3.0586,-.2053,1.3151;-1.7756,-.6813,1.2856;-1.1298,-.9719,.084;-4.8026,.3871,.1376;-1.304,-1.0409,-2.004;-3.6423,-.1846,-2.0454;-3.5082,.0073,2.2867;-1.1745,-.8556,2.1767;2.2297,-1.5985,1.2624;2.1526,-1.7078,-1.2395;3.0192,-1.5293,-.0194;2.8192,-1.7126,2.19;2.6842,-1.9038,-2.188;3.5178,-.5404,-.078;.8822,-1.6384,-1.233;.9612,-1.5264,1.328;.2516,-1.3862,.0596;3.8469,-2.2591,-.0131;.7417,2.7513,-.1384;.1992,2.083,-1.2971;-.8981,2.0351,-1.2304;.4602,2.6381,-2.2119;.572,1.0408,-1.4195;2.176,2.8535,-.1899;2.4926,3.362,-1.1137;2.5509,3.4388,.664;2.6846,1.858,-.1636;.278,2.188,1.1071;.5963,2.82,1.9511;-.8212,2.1372,1.1165;.6612,1.1594,1.2953; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 14 14 11 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 2 2 3 1 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_TMA_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 13 14 14 17 18 19 22 22 22 23 23 23 27 27 27 31 31 31 2 6 8 3 9 4 7 5 10 6 11 20 34 14 15 19 14 16 18 17 21 30 20 20 23 27 31 24 25 26 28 29 30 32 33 34 1.3688 1.3947 1.0889 1.4103 1.0915 1.4103 1.0898 1.3688 1.0915 1.3948 1.0889 1.4425 2.8649 1.5071 1.1049 1.2723 1.5071 1.1049 1.2723 1.1091 1.1034 2.5404 1.4602 1.4602 1.4435 1.4388 1.4434 1.1003 1.1014 1.1137 1.101 1.101 1.1182 1.1014 1.1003 1.1137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 14 14 15 14 14 16 12 12 12 13 13 17 14 13 12 6 6 18 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 17 22 22 22 32 32 33 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 14 14 14 17 18 19 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 31 31 31 31 31 31 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 34 15 19 19 16 18 18 13 17 21 17 21 21 30 20 20 18 19 19 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 27 32 33 34 33 34 34 31 121.6646 123.7422 114.591 120.9655 118.2254 120.8091 117.1646 121.4169 121.417 120.9649 120.8094 118.2257 121.665 123.7436 114.5891 117.5581 121.1872 121.1875 89.3864 116.0599 124.3036 119.6351 116.0588 124.3048 119.635 112.4484 108.7466 110.955 108.7477 110.9548 104.6454 134.1186 116.4333 116.4347 118.5692 118.5723 122.8571 112.2629 113.0287 112.2642 110.2652 110.1409 113.308 107.9766 107.4402 107.5183 110.455 110.4551 112.9101 107.8936 107.464 107.4686 172.0793 110.1432 110.2657 113.3074 107.976 107.5177 107.4388 118.7557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 15 15 15 19 19 19 14 15 16 16 16 18 18 18 14 16 12 13 21 14 13 13 12 12 27 27 27 31 31 31 23 23 23 31 31 31 23 23 23 27 27 27 22 28 29 22 32 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 17 18 18 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 20 20 20 20 34 14 14 14 14 14 14 19 19 14 14 14 14 14 14 18 18 17 17 17 30 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 34 34 34 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 34 34 18 19 18 19 31 13 17 21 13 17 21 20 20 12 17 21 12 17 21 20 20 30 30 30 27 6 19 6 18 24 25 26 24 25 26 28 29 30 28 29 30 32 33 34 32 33 34 17 17 17 11 11 11 -0.3105 179.7514 -179.742 0.3199 1.315 -175.7394 -179.2048 3.7407 -0.7109 179.7179 179.2256 -0.3456 0.7098 -179.2268 -179.719 0.3444 0.3128 179.7378 -179.749 -0.324 -1.3162 175.7382 179.2096 -3.736 -116.3162 63.1456 -1.289 178.2992 -178.2363 1.3518 57.5008 166.2176 -73.2878 41.2871 -14.2164 106.2782 -139.1468 0.8819 -179.5666 -166.2202 73.2858 -41.2896 14.2083 -106.2857 139.1388 -0.8672 179.5756 -61.5805 61.1733 179.7965 1.7559 164.8658 -14.7037 -164.8731 14.6964 -179.2342 -60.167 60.305 52.5331 171.6004 -67.9277 56.0656 175.3482 -64.2901 -175.2997 -56.0171 64.3446 -171.5788 -52.5104 67.9486 60.1892 179.2575 -60.2834 -1.5304 -123.5828 120.5253 -133.6257 104.4239 -11.576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00044 0.00068 0.00168 0.00249 0.00319 0.00513 0.00580 0.00703 0.00848 0.01008 0.01336 0.01380 0.01468 0.01581 0.01667 0.01808 0.01933 0.02249 0.02429 0.02507 0.02605 0.02657 0.02763 0.03585 0.03942 0.04107 0.04377 0.04738 0.04985 0.05514 0.05545 0.06051 0.06192 0.06395 0.07417 0.09163 0.09672 0.10565 0.10704 0.10999 0.11317 0.11880 0.12165 0.12590 0.12845 0.13130 0.13817 0.14090 0.16074 0.16498 0.16588 0.17007 0.17383 0.18731 0.18941 0.18994 0.19404 0.20235 0.20665 0.21541 0.21761 0.24264 0.25945 0.29169 0.29721 0.30175 0.30890 0.31220 0.32083 0.32760 0.33294 0.33476 0.33760 0.33904 0.33936 0.34052 0.34210 0.34380 0.34538 0.35757 0.36570 0.36769 0.37073 0.37131 0.37596 0.38129 0.38965 0.39308 0.39749 0.40905 0.43778 0.46625 0.55330 0.64254 0.75929 Angle between quadratic step and forces= 79.65 degrees. 1 2 3 0.00285391 0.00004322 0.00000001 0.00007142 0.00000498 0.00000498 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.58667 2.63569 2.05771 2.66505 2.06261 2.66505 2.05948 2.58667 2.06262 2.63570 2.05770 2.72584 5.41381 2.84799 2.08802 2.40424 2.84802 2.08801 2.40425 2.09581 2.08519 4.80068 2.75930 2.75932 2.72774 2.71899 2.72771 2.07934 2.08141 2.10454 2.08063 2.08062 2.11310 2.08141 2.07935 2.10454 2.12345 2.15971 1.99999 2.11125 2.06342 2.10852 2.04491 2.11913 2.11913 2.11124 2.10852 2.06343 2.12345 2.15973 1.99996 2.05178 2.11512 2.11512 1.56009 2.02563 2.16951 2.08803 2.02561 2.16953 2.08802 1.96260 1.89799 1.93653 1.89801 1.93653 1.82641 2.34081 2.03215 2.03217 2.06942 2.06948 2.14426 1.95936 1.97272 1.95938 1.92449 1.92232 1.97760 1.88455 1.87518 1.87655 1.92780 1.92781 1.97065 1.88310 1.87560 1.87568 3.00335 1.92236 1.92450 1.97759 1.88454 1.87654 1.87516 2.07268 -0.00542 3.13725 -3.13709 0.00558 0.02295 -3.06723 -3.12771 0.06529 -0.01241 3.13667 3.12808 -0.00603 0.01239 -3.12810 -3.13669 0.00601 0.00546 3.13702 -3.13721 -0.00565 -0.02297 3.06721 3.12780 -0.06521 -2.03010 1.10210 -0.02250 3.11191 -3.11081 0.02359 1.00358 2.90104 -1.27911 0.72060 -0.24812 1.85491 -2.42857 0.01539 -3.13403 -2.90109 1.27908 -0.72064 0.24798 -1.85504 2.42843 -0.01514 3.13418 -1.07478 1.06768 3.13804 0.03065 2.87745 -0.25663 -2.87758 0.25650 -3.12823 -1.05011 1.05252 0.91688 2.99499 -1.18556 0.97853 3.06040 -1.12207 -3.05956 -0.97768 1.12302 -2.99462 -0.91648 1.18593 1.05050 3.12863 -1.05214 -0.02671 -2.15693 2.10356 -2.33221 1.82254 -0.20204 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.7925,-.7024,-1.193;-3.0728,-.2183,-1.2035;-3.7575,.0486,.0002;-3.0727,-.2191,1.2036;-1.7924,-.7033,1.1926;-1.1113,-.9453,-.0003;-4.7753,.4384,.0003;-1.2208,-.9202,-2.0937;-3.5511,-.0448,-2.1691;-3.5509,-.0463,2.1693;-1.2206,-.9216,2.0931;2.2058,-1.6496,1.2521;2.206,-1.6472,-1.2533;3.0353,-1.5297,-.0004;2.7653,-1.8093,2.1914;2.7657,-1.8051,-2.1928;3.5418,-.543,.0006;.9365,-1.5683,-1.283;.9363,-1.5706,1.2817;.2675,-1.3688,-.0005;3.8577,-2.2654,-.001;.7899,2.7695,.0013;.2795,2.1575,-1.2022;-.8196,2.1152,-1.1717;.5725,2.7506,-2.0829;.6493,1.1188,-1.3594;2.2257,2.8627,-.0012;2.5742,3.4092,-.8912;2.5776,3.4067,.889;2.7269,1.8631,-.0037;.284,2.1551,1.2055;.5799,2.7466,2.0863;-.8152,2.1124,1.1788;.6546,1.1162,1.3594; 0.6127873 0.4343558 0.3316830 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -673.166860826169 -673.166860826 1 0.7909 6.657137916531e+02 -3.727766087474e+03 1.304993007269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637794 LenY= 1572528453 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. 0.7909 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 3.36D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 3.26D+01 1.41D+00. 102 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 1.33D+00 2.45D-01. 102 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 2.48D-02 2.69D-02. 102 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 2.53D-04 2.03D-03. 102 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 2.22D-06 1.26D-04. 102 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 2.15D-08 1.28D-05. 63 vectors produced by pass 7 Test12= 2.99D-14 1.00D-09 XBig12= 1.93D-10 1.20D-06. 12 vectors produced by pass 8 Test12= 2.99D-14 1.00D-09 XBig12= 1.39D-12 1.06D-07. 3 vectors produced by pass 9 Test12= 2.99D-14 1.00D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.98D-15 Solved reduced A of dimension 792 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.339 -43.576 120.326 -0.011 -0.023 142.997 264.940 -36.066 129.763 -0.013 -0.019 164.076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.05627 -0.04842 0.08283 -0.04842 0.05627 -0.02639 -0.00683 -0.00491 0.00190 0.00190 -0.00491 0.02017 0.02017 -0.00864 -0.00148 -0.00148 0.00650 -0.02165 -0.02164 0.02716 0.00375 0.00205 0.00066 0.00005 0.00005 0.00006 0.00020 -0.00000 -0.00000 0.00000 0.00066 0.00005 0.00005 0.00006 63.25396 -54.43672 93.11226 -54.43888 63.25461 -8.52531 -30.54105 -21.93098 8.50710 8.50751 -21.93233 22.67501 22.68024 -9.70800 -6.60530 -6.60710 29.05185 -6.99642 -6.99340 38.95663 16.74927 0.66312 0.73658 0.20447 0.20474 0.25017 0.22537 -0.02125 -0.02116 0.00630 0.74087 0.20443 0.20133 0.25010 22.57059 -19.42438 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -673.1668608 0.790937 0. 0.75122 5.721E-9 3.617E-6 0.2878372 0.3048356 -672.8620252 -672.8610811 -672.9268594 9.4334457,-7.9453722,-1.4880735,-3.8479178,-0.1649886,0.4035606 C01 [X(C11H18B1N4)] 0.8911379 -0.0693961 -0.0245823 -0.7927595 0.143847 0.0631779 0.1961044 -0.1076693 -0.0233171 -0.7010819 0.1828056 0.0841703 0.7701007 -0.2053543 -0.0168859 -0.334448 -0.0377564 0.0202217 -0.4000023 0.1171631 0.1559682 -0.8146198 0.1225486 0.0136519 0.2481844 -0.2258721 -0.0063633 0.0081208 -0.0025562 -0.1971639 0.7949457 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AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.8493,-.7868,-1.0964;-3.133,-.3118,-1.0885;-3.7824,.0042,.1229;-3.0586,-.2053,1.3151;-1.7756,-.6813,1.2856;-1.1298,-.9719,.084;-4.8026,.3871,.1376;-1.304,-1.0409,-2.004;-3.6423,-.1846,-2.0454;-3.5082,.0073,2.2867;-1.1745,-.8556,2.1767;2.2297,-1.5985,1.2624;2.1526,-1.7078,-1.2395;3.0192,-1.5293,-.0194;2.8192,-1.7126,2.19;2.6842,-1.9038,-2.188;3.5178,-.5404,-.078;.8822,-1.6384,-1.233;.9612,-1.5264,1.328;.2516,-1.3862,.0596;3.8469,-2.2591,-.0131;.7417,2.7513,-.1384;.1992,2.083,-1.2971;-.8981,2.0351,-1.2304;.4602,2.6381,-2.2119;.572,1.0408,-1.4195;2.176,2.8535,-.1899;2.4926,3.362,-1.1137;2.5509,3.4388,.664;2.6846,1.858,-.1636;.278,2.188,1.1071;.5963,2.82,1.9511;-.8212,2.1372,1.1165;.6612,1.1594,1.2953; Gaussian 16 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H18BN4)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.8493,-.7868,-1.0964;-3.133,-.3118,-1.0885;-3.7824,.0042,.1229;-3.0586,-.2053,1.3151;-1.7756,-.6813,1.2856;-1.1298,-.9719,.084;-4.8026,.3871,.1376;-1.304,-1.0409,-2.004;-3.6423,-.1846,-2.0454;-3.5082,.0073,2.2867;-1.1745,-.8556,2.1767;2.2297,-1.5985,1.2624;2.1526,-1.7078,-1.2395;3.0192,-1.5293,-.0194;2.8192,-1.7126,2.19;2.6842,-1.9038,-2.188;3.5178,-.5404,-.078;.8822,-1.6384,-1.233;.9612,-1.5264,1.328;.2516,-1.3862,.0596;3.8469,-2.2591,-.0131;.7417,2.7513,-.1384;.1992,2.083,-1.2971;-.8981,2.0351,-1.2304;.4602,2.6381,-2.2119;.572,1.0408,-1.4195;2.176,2.8535,-.1899;2.4926,3.362,-1.1137;2.5509,3.4388,.664;2.6846,1.858,-.1636;.278,2.188,1.1071;.5963,2.82,1.9511;-.8212,2.1372,1.1165;.6612,1.1594,1.2953; chk=30_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 14 14 11 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 2 2 3 1 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 846 A 748 A 748 1122 846 59 58 1083.9188980555 34 34 34 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 -0.0264703306 0.000000 1.368806 0.000000 2.418469 1.410282 0.000000 2.759655 2.407040 1.410281 0.000000 2.385514 2.759643 2.418464 1.368809 0.000000 1.394750 2.413162 2.826689 2.413173 1.394754 0.000000 3.409171 2.186079 1.089828 2.186079 3.409169 3.916501 0.000000 1.088892 2.171431 3.429014 3.846183 3.342683 2.096429 4.343430 0.000000 2.116166 1.091488 2.181064 3.410888 3.850657 3.386308 2.537422 2.490489 0.000000 3.850670 3.410892 2.181068 1.091490 2.116174 3.386321 2.537428 4.936309 4.338450 0.000000 3.342663 3.846164 3.429013 2.171443 1.088886 2.096407 4.343439 4.186848 4.936288 2.490519 0.000000 4.781390 5.995147 6.325540 5.469056 4.109061 3.614965 7.393361 4.844392 6.886381 6.045786 3.602345 0.000000 4.109043 5.468990 6.325419 5.995008 4.781270 3.614910 7.393225 3.602459 6.045747 6.886215 4.844215 2.505460 0.000000 5.041240 6.362058 6.973787 6.361948 5.041100 4.187626 8.054718 4.782026 7.091498 7.091314 4.781715 1.507092 1.507106 0.000000 5.783823 6.938282 7.127461 6.130757 4.795141 4.536361 8.167805 5.919629 7.875593 6.557678 4.084659 1.104931 3.493648 2.226051 0.000000 4.795077 6.130627 7.127281 6.938110 5.783694 4.536292 8.167596 4.084718 6.557562 7.875397 5.919469 3.493640 1.104929 2.226050 4.384296 0.000000 5.468469 6.731073 7.323237 6.730726 5.468049 4.670462 8.374739 5.216349 7.434050 7.433477 5.215511 2.139085 2.139111 1.109055 2.646913 2.646914 0.000000 2.864506 4.231239 5.127882 4.906819 3.784657 2.495437 6.188580 2.394019 4.821344 5.862800 4.058234 2.836275 1.272274 2.459956 3.933725 2.056643 3.079940 0.000000 3.784698 4.906892 5.127994 4.231362 2.864602 2.495484 6.188706 4.058275 5.862865 4.821478 2.394067 1.272271 2.836262 2.459928 2.056643 3.933718 3.079856 2.564695 0.000000 2.471766 3.732083 4.267349 3.732094 2.471773 1.442453 5.356856 2.607265 4.586709 4.586724 2.607238 2.324823 2.324802 2.772445 3.352249 3.352230 3.376762 1.460161 1.460168 0.000000 5.982299 7.325822 7.959025 7.325835 5.982310 5.141384 9.046453 5.655058 8.032561 8.032578 5.655038 2.162955 2.162965 1.103436 2.491651 2.491656 1.751114 3.265342 3.265352 3.700403 0.000000 4.488775 5.029777 5.299282 5.029564 4.488555 4.173031 6.033667 4.695308 5.610346 5.609986 4.694850 4.805953 4.804848 4.850202 5.446417 5.444676 4.306417 4.526286 4.527340 4.171122 5.895849 0.000000 3.531615 4.108783 4.710707 4.761621 4.267502 3.606419 5.472851 3.538064 4.523165 5.558459 4.752923 4.922219 4.264956 4.757531 5.781979 4.781679 4.402486 3.784151 4.527671 3.725459 5.814482 1.443457 0.000000 2.980885 3.243882 3.778257 4.020792 3.805168 3.289903 4.453355 3.197593 3.622408 4.826435 4.476773 5.403792 4.828707 5.432955 6.289912 5.409751 5.240379 4.082191 4.763073 3.832942 6.514336 2.096326 1.100341 0.000000 4.278807 4.782823 5.512599 5.736451 5.315082 4.564180 6.187440 4.085404 4.982581 6.550319 5.842851 5.757721 4.764143 5.359364 6.623474 5.057285 4.899512 4.407385 5.488641 4.625854 6.347171 2.095616 1.101434 1.781009 0.000000 3.050731 3.958032 4.734337 4.712945 3.974208 3.034397 5.633630 2.862539 4.433224 5.608171 4.424886 4.111801 3.175790 3.815046 5.065545 3.704462 3.602460 2.703530 3.780314 2.860188 4.857154 2.143817 1.113672 1.784813 1.786584 0.000000 5.502410 6.245971 6.612008 6.246780 5.503334 5.063308 7.408860 5.528799 6.820985 6.822303 5.530323 4.683217 4.680586 4.466421 5.189099 5.184901 3.651201 4.789482 4.791968 4.662683 5.381566 1.438825 2.393213 3.347045 2.660636 2.714944 0.000000 6.005391 6.718988 7.223529 7.031385 6.349967 5.773991 7.977187 5.881494 7.147269 7.669782 6.485600 5.506513 5.082761 5.039773 6.064034 5.377716 4.165577 5.254660 5.674786 5.379962 5.885704 2.095164 2.632339 3.642961 2.420880 3.028264 1.101020 0.000000 6.349548 7.031741 7.224976 6.720905 6.006693 5.773972 7.979010 6.484315 7.669829 7.149903 5.883016 5.082932 5.501800 5.036722 5.379401 6.057705 4.161653 5.671097 5.255602 5.378952 5.882493 2.095161 3.348854 4.177935 3.644583 3.742713 1.101014 1.780280 0.000000 5.331145 6.277566 6.733507 6.279159 5.333015 4.755964 7.636233 5.263022 6.909636 6.912230 5.266260 3.766673 3.762388 3.406818 4.278617 4.271971 2.540410 4.076376 4.080290 4.061270 4.280608 2.138516 2.740950 3.742353 3.122831 2.590047 1.118206 1.789299 1.789347 0.000000 4.269617 4.764857 4.714211 4.111418 3.532919 3.607386 5.476787 4.754659 5.561996 4.525655 3.538006 4.262765 4.919123 4.754131 4.779663 5.778480 4.398294 4.525732 3.783124 3.724612 5.811024 1.443441 2.407742 2.621146 3.354320 2.790362 2.393218 3.348827 2.631985 2.741392 0.000000 5.317609 5.740617 5.517594 4.787005 4.281079 4.565514 6.193230 5.844671 6.554807 4.987040 4.086217 4.760861 5.753511 5.354439 5.054003 6.618643 4.893320 5.486122 4.405946 4.624807 6.342006 2.095632 3.354322 3.601575 4.169179 3.811448 2.660855 3.644500 2.420762 3.123795 1.101436 0.000000 3.808345 4.025406 3.782277 3.245420 2.980465 3.290532 4.457906 4.480032 4.831906 3.622919 3.194656 4.825430 5.401668 5.429750 5.406056 6.287907 5.236700 4.762021 4.079605 3.831743 6.511030 2.096319 2.620985 2.350430 3.601578 3.094253 3.347054 4.177920 3.642822 3.742573 1.100343 1.781006 0.000000 3.976256 4.716255 4.738633 3.962344 3.053899 3.036035 5.638293 4.425916 5.611351 4.437819 2.864864 3.172928 4.107325 3.810224 3.702133 5.060583 3.596561 3.777405 2.702680 2.859181 4.852422 2.143800 2.790518 3.094771 3.811477 2.718849 2.714783 3.742765 3.027405 2.590393 1.113676 1.786582 1.784802 0.000000 C11H18BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,20,19,18,6;23,27,31,22/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:34nC3C3C3C3C3NHHHHHC3C3CHHHN2N2BHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s13;s12;s6s18s19;s14;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:-1.7925,-.7024,-1.193;-3.0728,-.2183,-1.2035;-3.7575,.0486,.0002;-3.0727,-.2191,1.2036;-1.7924,-.7033,1.1926;-1.1113,-.9453,-.0003;-4.7753,.4384,.0003;-1.2208,-.9202,-2.0937;-3.5511,-.0448,-2.1691;-3.5509,-.0463,2.1693;-1.2206,-.9216,2.0931;2.2058,-1.6496,1.2521;2.206,-1.6472,-1.2533;3.0353,-1.5297,-.0004;2.7653,-1.8093,2.1914;2.7657,-1.8051,-2.1928;3.5418,-.543,.0006;.9365,-1.5683,-1.283;.9363,-1.5706,1.2817;.2675,-1.3688,-.0005;3.8577,-2.2654,-.001;.7899,2.7695,.0013;.2795,2.1575,-1.2022;-.8196,2.1152,-1.1717;.5725,2.7506,-2.0829;.6493,1.1188,-1.3594;2.2257,2.8627,-.0012;2.5742,3.4092,-.8912;2.5776,3.4067,.889;2.7269,1.8631,-.0037;.284,2.1551,1.2055;.5799,2.7466,2.0863;-.8152,2.1124,1.1788;.6546,1.1162,1.3594; 0.6127873 0.4343558 0.3316830 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= 839 839 839 839 839 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -673.549537769007 -673.718199512240 -0.168661743232 -673.892965603996 -0.174766091756 -673.893226727810 -0.000261123814 -673.893271609349 -0.000044881539 -673.893280422694 -0.000008813345 -673.893281815773 -0.000001393079 -673.893282310831 -0.000000495058 -673.893282694634 -0.000000383803 -673.893282942184 -0.000000247551 -673.893283017223 -0.000000075039 -673.893283029652 -0.000000012429 -673.893283032068 -0.000000002415 -673.893283033032 -0.000000000965 -673.893283033254 -0.000000000222 -673.893283033275 -0.000000000021 -673.893283033 16 0.7889 6.701421474522e+02 -3.733604750797e+03 1.305676892587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571414306 LenY= 1570697744 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. 0.7889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H H H N N B H N C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 14 14 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 0.01839 -0.02653 0.02988 -0.02653 0.01839 -0.02067 -0.00683 -0.00488 0.00181 0.00181 -0.00488 0.00777 0.00777 -0.00576 -0.00138 -0.00138 0.00652 -0.01030 -0.01029 0.00741 0.00374 0.00188 0.00038 0.00006 0.00004 0.00004 0.00013 -0.00001 -0.00001 -0.00000 0.00038 0.00004 0.00006 0.00004 20.67389 -29.82908 33.59457 -29.82954 20.67451 -6.67760 -30.50975 -21.79300 8.10049 8.10047 -21.79291 8.73611 8.73862 -6.47572 -6.16664 -6.16851 29.13386 -3.32720 -3.32550 10.63300 16.69769 0.60823 0.42740 0.25825 0.18104 0.18577 0.14848 -0.02509 -0.02495 -0.00256 0.42884 0.18111 0.25449 0.18624 7.37696 -10.64376 11.98738 -10.64392 7.37718 -2.38273 -10.88664 -7.77629 2.89046 2.89045 -7.77625 3.11726 3.11816 -2.31070 -2.20041 -2.20108 10.39569 -1.18723 -1.18662 3.79412 5.95815 0.21703 0.15251 0.09215 0.06460 0.06629 0.05298 -0.00895 -0.00890 -0.00092 0.15302 0.06462 0.09081 0.06645 6.89607 -9.94991 11.20594 -9.95006 6.89627 -2.22741 -10.17696 -7.26936 2.70203 2.70202 -7.26933 2.91405 2.91489 -2.16007 -2.05697 -2.05759 9.71801 -1.10983 -1.10927 3.54679 5.56975 0.20288 0.14257 0.08614 0.06039 0.06196 0.04953 -0.00837 -0.00832 -0.00086 0.14305 0.06041 0.08489 0.06212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.114721 0.050836 -0.150528 0.050829 -0.114691 -0.057474 0.029150 -0.007468 0.005202 0.005202 -0.007464 -0.050313 -0.050322 0.000145 -0.002260 -0.002257 0.002061 0.044528 0.044524 -0.043625 0.002160 0.000801 0.000474 -0.001221 -0.000300 0.000709 0.000697 0.000116 0.000117 0.000531 0.000489 -0.000297 -0.001216 0.000710 0.292052 -0.118565 0.414686 -0.118552 0.292015 0.123328 0.006275 -0.002606 -0.004475 -0.004473 -0.002594 0.096857 0.096922 0.001300 -0.000794 -0.000799 -0.000990 -0.075440 -0.075377 0.116862 -0.001449 0.000820 0.002053 0.003710 0.000867 0.000929 0.000539 0.000501 0.000500 0.000748 0.002044 0.000861 0.003700 0.000924 -0.177331 0.067729 -0.264157 0.067723 -0.177325 -0.065854 -0.035425 0.010074 -0.000726 -0.000729 0.010058 -0.046544 -0.046600 -0.001446 0.003054 0.003056 -0.001070 0.030912 0.030853 -0.073238 -0.000711 -0.001621 -0.002527 -0.002489 -0.000567 -0.001638 -0.001237 -0.000616 -0.000617 -0.001279 -0.002534 -0.000564 -0.002484 -0.001634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.178835 -0.074779 0.254819 -0.074794 0.178862 0.056464 -0.010342 0.001709 -0.004317 -0.004320 0.001694 0.002653 0.002654 -0.001038 -0.000850 -0.000838 0.001690 -0.012259 -0.012269 0.042888 -0.001569 0.000772 0.001119 0.002007 0.001042 0.002657 0.000774 0.000769 0.000769 0.001190 0.001105 0.001042 0.002016 0.002652 -0.005655 -0.006912 0.000084 0.006862 0.005757 0.000010 -0.000006 -0.019237 -0.003903 0.003900 0.019239 0.002807 -0.002803 -0.000001 0.006316 -0.006320 0.000002 0.002872 -0.002892 0.000039 -0.000001 0.000000 -0.000647 -0.000538 -0.000676 -0.001418 -0.000002 -0.000181 0.000180 -0.000002 0.000645 0.000679 0.000540 0.001424 -0.004572 0.004463 0.000227 -0.004584 0.004836 0.000039 0.000015 0.007566 0.001537 -0.001539 -0.007578 0.011871 -0.011598 0.000002 -0.001155 0.001148 0.000001 0.011941 -0.012146 0.000163 -0.000001 0.000003 -0.001341 -0.001542 -0.001185 -0.002950 0.000000 -0.000252 0.000251 -0.000001 0.001349 0.001186 0.001555 0.002950 0.8239 -0.3048 0.4779 -0.4435 0.1783 0.8783 0.3529 0.9356 -0.0117 -0.1842 -0.1754 0.3596 -24.713 -23.537 48.25 -8.818 -8.399 17.217 -8.243 -7.851 16.095 1 C 13 0.3535 0.9354 -0.0081 0.4325 -0.1558 0.8881 0.8294 -0.3174 -0.4596 -0.1469 0.0636 0.0833 -19.708 8.532 11.176 -7.032 3.044 3.988 -6.574 2.846 3.728 2 C 13 0.0 -4.0E-4 1.0 0.9335 -0.3587 -2.0E-4 0.3587 0.9335 3.0E-4 -0.2642 -0.2484 0.5126 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3.81204 3.81491 3.81729 3.82113 3.82946 3.83673 3.85060 3.86337 3.88162 3.89566 3.90011 3.90465 3.91299 3.92311 3.92585 3.93707 3.93921 3.94121 3.94331 3.94629 3.95406 3.97177 3.97233 3.97817 3.98638 3.99791 4.00484 4.02034 4.02583 4.03289 4.03368 4.06383 4.07305 4.07947 4.08887 4.09473 4.11208 4.11290 4.14211 4.14313 4.15525 4.15800 4.17546 4.18067 4.19408 4.20419 4.21893 4.22526 4.22878 4.23732 4.24187 4.24481 4.25821 4.26260 4.27604 4.28350 4.28926 4.30094 4.31430 4.31795 4.32212 4.32555 4.33327 4.33608 4.33737 4.35795 4.36038 4.36651 4.36679 4.39064 4.39740 4.41270 4.42047 4.42145 4.42949 4.44109 4.45058 4.45531 4.46119 4.47331 4.47667 4.48370 4.50052 4.51816 4.53063 4.54189 4.54670 4.55658 4.61904 4.62673 4.65825 4.65932 4.68016 4.69995 4.70916 4.71323 4.72049 4.72899 4.74535 4.75569 4.76605 4.77434 4.78373 4.80599 4.81095 4.81597 4.81787 4.84480 4.85696 4.86134 4.87895 4.87936 4.89673 4.92062 4.94384 4.94449 4.94474 4.95580 4.97229 4.97712 4.99239 5.00570 5.03874 5.06251 5.06445 5.06813 5.06971 5.08134 5.08328 5.09160 5.09266 5.10767 5.11151 5.11873 5.13335 5.13604 5.15143 5.17057 5.17541 5.18322 5.19947 5.21151 5.21854 5.22254 5.23715 5.23815 5.25855 5.26252 5.26721 5.26854 5.27331 5.27724 5.30994 5.31548 5.32867 5.33374 5.35631 5.35925 5.37098 5.38075 5.39407 5.40406 5.41752 5.42137 5.42266 5.43007 5.45746 5.46646 5.47940 5.48020 5.48895 5.50388 5.51506 5.51957 5.54308 5.56538 5.57917 5.60687 5.61386 5.61538 5.62245 5.66061 5.68084 5.68891 5.72131 5.72559 5.73700 5.73955 5.76025 5.77410 5.77440 5.79987 5.81106 5.82010 5.82602 5.82986 5.83869 5.83903 5.87042 5.88413 5.89127 5.91393 5.96876 6.05030 6.08722 6.10650 6.11992 6.21453 6.23308 6.23836 6.26520 6.30150 6.47153 6.86164 16.29862 23.06792 23.19416 23.22326 23.26244 23.43667 23.45432 23.52772 23.72460 23.74108 23.76629 23.85322 32.44946 32.68958 32.94995 33.10904 2-A. 2.4492 -0.2534 -0.0003 2.4622 -81.0037 -104.5113 -95.6996 -5.8719 0.0004 -0.0059 12.7345 -10.7731 -1.9614 -5.8719 0.0004 -0.0059 28.2312 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-673.893283 S2=0.78888 S2-1=0. S2A=0.751093 RMSD=5.104e-09 Dipole=0.963861,-0.0934498,-0.0257583 Quadrupole=9.524005,-8.0517849,-1.4722201,-4.2385729,-0.1500004,0.4210395 PG=C01 [X(C11H18B1N4)] 0 -1.8493293381 -0.7867676081 -1.0963883553 0 -3.1330460056 -0.3117541005 -1.088453696 0 -3.7823733252 0.0041721623 0.1229338068 0 -3.058623872 -0.2052811274 1.3150786928 0 -1.7755776611 -0.6812697163 1.2856498957 0 -1.1298337539 -0.9718874026 0.0840281857 0 -4.8026067066 0.3871014686 0.137560185 0 -1.3040346949 -1.0408503603 -2.0040125412 0 -3.642328273 -0.1845762977 -2.0454302537 0 -3.5081786171 0.0073474936 2.286695781 0 -1.1745382134 -0.8556210875 2.1767312868 0 2.2297308514 -1.5985173042 1.2624298411 0 2.1525960048 -1.7078336065 -1.2394557081 0 3.0192393809 -1.5292891153 -0.0194476954 0 2.8191895702 -1.7125942549 2.1900056246 0 2.6842355429 -1.9038410063 -2.188037608 0 3.5178255692 -0.5403577934 -0.078015535 0 0.8822339019 -1.6384122905 -1.232989074 0 0.9612027591 -1.5263612475 1.3280399866 0 0.2516176805 -1.3862138161 0.0596007912 0 3.8468722785 -2.259052898 -0.0130781498 0 0.741728907 2.7512785511 -0.1383958671 0 0.1991586305 2.0830252642 -1.2971124147 0 -0.8981145718 2.0350924201 -1.2304462699 0 0.4602137384 2.6381063584 -2.2119310195 0 0.5719625406 1.040769057 -1.4195242667 0 2.1759947609 2.8534965075 -0.189880704 0 2.4925919949 3.3619842481 -1.1137046145 0 2.5509271765 3.4388300733 0.6639595417 0 2.6845728142 1.8579859136 -0.1635877608 0 0.2779551051 2.1879845377 1.1070502939 0 0.5963026873 2.8200235789 1.9510538079 0 -0.8211741744 2.1371834861 1.1165050703 0 0.6612373125 1.1594209123 1.2952667428