Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 54 55 290 (5D, 7F) def2SVP 87 87 C1[X(C8H16B2N5)] C1[X(C8H16B2N5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 187.74109999999996 0 2 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.3978,1.1779,-1.0058;1.9796,1.1466,1.0549;1.1606,.5081,.0425;.9413,-1.0658,.1745;1.7144,-3.1793,.4667;.9687,-3.1791,-.6557;2.1934,-4.0221,.963;.6999,-4.0201,-1.2931;1.9975,-1.8465,.8156;2.1453,-1.6134,1.7894;.7597,-1.842,-1.0536;-.0945,-1.6219,-1.5502;.7601,2.3965,-1.2656;.1904,2.8961,-2.0843;2.3308,2.3684,.7977;2.969,2.854,1.5752;1.8891,3.2146,-.485;-3.2589,.3055,.155;-4.5366,-.069,.5069;-5.0282,.544,1.2688;-5.1556,-.4831,-.295;-2.4078,.894,1.1625;-1.5634,1.4071,.6815;-2.9808,1.6262,1.752;-1.9951,.1368,1.859;-2.5797,-.4356,-.8829;-3.2535,-.5675,-1.7447;-1.6778,.1161,-1.2022;-2.2676,-1.4427,-.5346;.3524,1.0963,.6697;2.3233,4.2652,-.8016; /usr/local/CompChem/Gaussian/g16/g16 Output=15_p_TMA_neutro.log chk=15_p_TMA_neutro.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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 14 12 1 1 12 1 1 1 12 1 1 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 2 0 1 1 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 13 13 15 15 17 18 18 18 19 19 22 22 22 23 26 26 26 3 13 3 15 4 30 9 11 6 7 9 8 11 10 12 14 17 16 17 31 19 22 26 20 21 23 24 25 30 27 28 29 1.4592 1.2976 1.4502 1.2969 1.5946 1.18 1.4616 1.4642 1.3476 1.089 1.4065 1.0889 1.4106 1.0121 1.0123 1.1155 1.5978 1.117 1.599 1.18 1.3772 1.4442 1.4449 1.0945 1.0945 1.0989 1.1009 1.1085 1.9409 1.1019 1.1045 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 1 1 14 2 2 16 13 13 15 19 19 22 18 18 20 18 18 18 23 23 24 22 18 18 18 27 27 28 3 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 22 22 22 22 22 22 23 26 26 26 26 26 26 30 13 15 2 4 30 4 30 30 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 14 17 17 16 17 17 15 31 31 22 26 26 20 21 21 23 24 25 24 25 25 30 27 28 29 28 29 29 23 115.3988 115.4223 126.4835 116.1397 78.1735 117.0313 78.2486 110.7148 117.6539 118.0927 100.0396 128.5432 108.5339 122.1228 128.6111 108.4878 122.0283 104.59 113.858 119.0993 104.331 113.6312 117.9997 115.147 125.4703 119.3448 115.2358 125.646 119.0851 108.4284 125.7858 125.7858 118.6395 118.6923 115.6672 116.2483 116.1317 117.9006 109.7353 109.746 112.291 108.8954 107.9329 108.1609 133.3412 109.6177 109.5893 111.8423 109.4529 107.9812 108.312 139.385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 15 15 15 3 3 1 1 2 2 30 30 1 2 4 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 1 1 14 14 2 2 16 16 22 22 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 24 25 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 23 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 30 30 30 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 23 23 23 30 2 4 30 14 17 1 4 30 16 17 9 11 9 11 9 11 23 23 23 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 15 31 15 31 13 31 13 31 20 21 20 21 23 24 25 23 24 25 27 28 29 27 28 29 30 30 30 3 19.0821 -167.9067 84.6478 178.6037 -3.6607 -18.5461 168.4977 -84.0772 -179.475 2.6456 157.2986 37.1138 -29.0068 -149.1916 -116.0547 123.7605 47.6099 179.2195 -66.096 -164.38 63.9683 -35.1332 -166.7849 164.0903 -66.0675 35.1289 164.9712 -0.3202 -169.634 169.4566 0.1428 22.8697 151.4196 -166.5642 -38.0142 -23.0282 -150.2142 166.8126 39.6266 -8.5999 171.4001 169.0485 -10.9515 9.216 -170.784 -168.5889 11.4111 32.8697 178.2608 -177.645 -32.254 -162.9649 -43.34 76.9952 46.6505 166.2753 -73.3895 47.2179 167.3582 -72.5141 -162.4139 -42.2736 77.8541 -114.1823 125.6739 8.478 90.6351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 305 A 290 A 487 305 926.2395038285 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 41 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00136 0.00233 0.00378 0.00410 0.00728 0.00954 0.01015 0.01247 0.01398 0.01502 0.01654 0.01888 0.01943 0.01979 0.02390 0.02467 0.03161 0.03207 0.03240 0.03469 0.04528 0.04681 0.05009 0.05339 0.06422 0.06501 0.07132 0.07486 0.08231 0.09681 0.10920 0.11896 0.14432 0.14871 0.15684 0.15865 0.15953 0.15996 0.15999 0.16009 0.16020 0.16026 0.16142 0.16293 0.16966 0.17910 0.19208 0.20480 0.21000 0.21567 0.21890 0.22234 0.23007 0.23261 0.23897 0.24125 0.24496 0.26152 0.30403 0.30876 0.31872 0.32027 0.32766 0.33205 0.33372 0.33530 0.33593 0.34093 0.34305 0.34312 0.34935 0.35003 0.35372 0.36701 0.37409 0.39010 0.40951 0.42515 0.43615 0.45578 0.46128 0.49576 0.57976 0.60542 0.64245 0.69973 -1.29202883e-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 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 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 2.85744 2.42921 2.86253 2.42855 3.04804 2.34262 2.52508 2.52806 2.57026 2.05048 2.60654 2.05064 2.61074 1.92547 1.92011 2.09399 2.96781 2.09475 2.96544 2.28775 2.60720 2.72722 2.72100 2.06507 2.06551 2.07790 2.07834 2.10002 4.80349 2.08005 2.08400 2.10976 2.06887 2.07215 2.12073 1.91268 1.87182 1.83940 1.87156 1.82690 2.15882 2.28117 1.84249 2.28307 1.85184 2.14826 2.28588 1.85454 2.14275 1.94025 2.07364 2.26872 1.93562 2.13058 2.21684 2.04628 2.12319 2.11365 2.04962 2.11973 2.11350 2.01656 2.13097 2.13517 2.06468 2.05927 2.02571 2.03473 2.03303 2.06750 1.91958 1.91782 1.96478 1.89431 1.89184 1.87369 2.45681 1.92735 1.91721 1.95786 1.89714 1.85410 1.90839 1.77035 -0.27824 -2.42967 1.87990 -3.10583 0.04791 0.27863 2.46400 -1.87964 3.12153 -0.04782 2.66538 -0.52245 0.35589 -2.83194 -1.61521 1.48014 0.64059 2.94459 -1.39046 3.09913 -0.07550 -0.00608 3.10248 -3.09508 0.06342 0.00658 -3.11811 0.00175 -3.13765 3.14019 0.00078 0.00332 -3.10049 -3.14112 0.03825 -0.00465 3.11900 3.13891 -0.02062 0.16343 -3.01102 -2.96554 0.14319 -0.16319 3.01134 2.94962 -0.15902 0.55913 3.13578 -3.13495 -0.55830 -2.88312 -0.79883 1.28849 0.80053 2.88482 -1.31105 0.89403 2.98630 -1.17054 -2.78788 -0.69561 1.43074 -2.48615 1.69845 -0.33133 1.90900 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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2.98639 -1.17044 -2.78772 -0.69547 1.43088 -2.48626 1.69835 -0.33144 1.90894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000628 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.692603e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 13 13 15 15 17 18 18 18 19 19 22 22 22 23 26 26 26 3 13 3 15 4 30 9 11 6 7 9 8 11 10 12 14 17 16 17 31 19 22 26 20 21 23 24 25 30 27 28 29 1.5121 1.2855 1.5148 1.2851 1.613 1.2397 1.3362 1.3378 1.3601 1.0851 1.3793 1.0852 1.3815 1.0189 1.0161 1.1081 1.5705 1.1085 1.5692 1.2106 1.3797 1.4432 1.4399 1.0928 1.093 1.0996 1.0998 1.1113 2.5419 1.1007 1.1028 1.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 1 1 14 2 2 16 13 13 15 19 19 22 18 18 20 18 18 18 23 23 24 22 18 18 18 27 27 28 3 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 22 22 22 22 22 22 23 26 26 26 26 26 26 30 13 15 2 4 30 4 30 30 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 14 17 17 16 17 17 15 31 31 22 26 26 20 21 21 23 24 25 24 25 25 30 27 28 29 28 29 29 23 118.5378 118.7252 121.5091 109.5887 107.2473 105.3897 107.2322 104.6735 123.6914 130.7013 105.5671 130.8105 106.1028 123.0865 130.9715 106.2576 122.7708 111.1682 118.8105 129.9879 110.9029 122.0735 127.0155 117.2429 121.6501 121.1032 117.4343 121.4518 121.0944 115.5406 122.0954 122.3361 118.2972 117.9876 116.0648 116.5814 116.4842 118.4588 109.9838 109.8833 112.5735 108.5358 108.3943 107.3543 140.7647 110.4292 109.8482 112.1771 108.6982 106.2322 109.3425 101.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 15 15 15 3 3 1 1 2 2 30 30 1 2 4 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 1 1 14 14 2 2 16 16 22 22 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 24 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 30 30 30 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 23 23 23 2 4 30 14 17 1 4 30 16 17 9 11 9 11 9 11 23 23 23 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 15 31 15 31 13 31 13 31 20 21 20 21 23 24 25 23 24 25 27 28 29 27 28 29 30 30 30 -15.942 -139.2097 107.7105 -177.9511 2.7453 15.9644 141.1767 -107.6952 178.8507 -2.7399 152.7151 -29.9343 20.391 -162.2584 -92.5447 84.8059 36.7032 168.7128 -79.6677 177.5668 -4.3258 -0.3484 177.759 -177.335 3.6335 0.3768 -178.6546 0.1003 -179.7743 179.9194 0.0448 0.1904 -177.6451 -179.9731 2.1915 -0.2664 178.7058 179.8463 -1.1816 9.364 -172.5187 -169.9129 8.2045 -9.3503 172.5374 169.0011 -9.1113 32.0355 179.6668 -179.6195 -31.9882 -165.1905 -45.7693 73.825 45.8667 165.2879 -75.1178 51.2241 171.1025 -67.0672 -159.7336 -39.8553 81.9751 -142.446 97.314 -18.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0211453998 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 0 187.74109999999996 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-514.7244 133.6866 -66.1925 214.3746 53.8379 -31.4510 11.0096 -828.6025 -528.9213 -420.6279 9.2041 -46.2821 51.2387 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 0 187.74109999999996 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2.488573 1.612953 0.000000 4.745608 4.177352 3.788456 2.240331 0.000000 4.413670 4.640651 3.823998 2.239909 1.360121 0.000000 5.778538 4.914723 4.743607 3.266155 1.085068 2.226292 0.000000 5.211895 5.700524 4.800390 3.264822 2.227776 1.085153 2.780795 0.000000 3.777132 2.814531 2.603498 1.336213 1.379320 2.189323 2.171166 3.259165 0.000000 4.102261 2.417741 2.760041 2.033689 2.178763 3.189078 2.629780 4.242686 1.018913 0.000000 3.083465 3.784165 2.684321 1.337794 2.193332 1.381544 3.262542 2.170065 2.129464 3.088198 0.000000 2.870990 4.270471 2.952150 2.065360 3.180780 2.152045 4.229610 2.582669 3.100567 4.010756 1.016080 0.000000 1.285482 2.941525 2.407511 3.646343 5.785539 5.555638 6.768114 6.361062 4.728993 4.871281 4.275331 4.067542 0.000000 2.045591 4.046319 3.417108 4.515184 6.611780 6.215490 7.620802 6.904328 5.666837 5.897009 4.914238 4.510763 1.108092 0.000000 2.946275 1.285132 2.411915 3.602130 5.327622 5.739511 6.043833 6.770137 3.999214 3.563147 4.809247 5.158190 2.655961 3.674207 0.000000 4.050407 2.047680 3.422811 4.449767 5.898810 6.494305 6.469400 7.545118 4.581512 3.943004 5.704548 6.148971 3.673638 4.619593 1.108491 0.000000 2.497527 2.493717 2.832688 4.205651 6.201642 6.302885 7.053403 7.233529 4.968544 4.784520 5.163709 5.215025 1.570500 2.343567 1.569244 2.342648 0.000000 4.050754 6.257127 4.747575 4.735535 6.140392 5.071498 7.158468 5.169981 5.933116 6.709977 4.055449 3.144795 4.966782 4.910668 6.895804 7.996165 6.423031 0.000000 5.427085 7.593517 6.079816 5.926696 7.062754 5.899078 8.015047 5.778414 7.038617 7.869325 5.092862 4.193951 6.323922 6.192014 8.268652 9.366361 7.794676 1.379673 0.000000 6.045959 8.065440 6.571317 6.489479 7.610400 6.521438 8.531271 6.426730 7.557350 8.342900 5.747335 4.935636 6.949966 6.870899 8.773348 9.855580 8.352535 2.108783 1.092786 0.000000 5.959615 8.285657 6.780610 6.613040 7.713940 6.478751 8.663582 6.261405 7.744644 8.604568 5.704549 4.742999 6.746212 6.458718 8.879453 9.985222 8.278459 2.107888 1.093022 1.878096 0.000000 3.675020 5.446080 3.970583 4.032899 5.502278 4.645333 6.499740 4.944917 5.159186 5.845230 3.607194 2.952644 4.730590 4.964247 6.215743 7.277585 5.989797 1.443182 2.423640 2.642175 3.401024 0.000000 2.707009 4.491823 3.040937 3.446615 5.253351 4.571991 6.290251 5.085635 4.657468 5.226266 3.349270 2.800824 3.726159 4.057248 5.178593 6.244982 4.922594 2.092010 3.329654 3.631909 4.186706 1.099579 0.000000 4.488276 6.109274 4.710451 4.917961 6.356360 5.577176 7.309160 5.864562 5.978077 6.587528 4.603244 4.023908 5.444734 5.655202 6.850735 7.881928 6.619777 2.090932 2.626733 2.382910 3.667613 1.099809 1.785367 0.000000 4.012477 5.405003 3.973013 3.633106 4.726479 3.860199 5.658972 4.099243 4.578460 5.336968 3.054222 2.575947 5.210559 5.595693 6.352092 7.368772 6.373477 2.132842 2.864220 3.072023 3.854832 1.111285 1.793100 1.781474 0.000000 3.497960 5.871236 4.415422 4.295583 5.693742 4.572729 6.730068 4.664328 5.517455 6.328823 3.525499 2.516199 4.340583 4.192396 6.419799 7.514968 5.865267 1.439889 2.416878 3.395695 2.632421 2.445847 2.624871 3.366373 2.882085 0.000000 4.179168 6.692889 5.293289 5.263355 6.646802 5.497742 7.669692 5.503266 6.487692 7.286337 4.499517 3.492979 4.784844 4.384666 7.098630 8.186930 6.350576 2.095538 2.661344 3.692673 2.427162 3.360998 3.545340 4.132232 3.906025 1.100716 0.000000 2.434916 4.910859 3.505981 3.637255 5.336591 4.394644 6.409129 4.725181 4.931274 5.641452 3.157506 2.253685 3.241013 3.154983 5.367226 6.463342 4.765136 2.089915 3.334324 4.191447 3.652762 2.585896 2.281894 3.556521 3.081878 1.102804 1.790544 0.000000 3.928505 6.028984 4.614208 4.094622 5.088725 3.847897 6.063856 3.754475 5.164534 6.072636 3.052670 2.070404 4.888043 4.866885 6.703560 7.762044 6.338221 2.129159 2.804544 3.809151 2.975806 2.932994 3.230236 3.926362 2.951371 1.116439 1.773424 1.810582 0.000000 2.221425 2.223491 1.239660 2.269663 4.262451 4.274831 5.182834 5.202124 3.148311 3.273347 3.175376 3.365164 3.115978 4.038134 3.119534 4.047371 3.534092 4.535100 5.801360 6.096701 6.639265 3.464120 2.541900 3.972677 3.490088 4.591284 5.538541 3.817882 4.901160 0.000000 3.580076 3.578939 4.035789 5.410292 7.368122 7.481148 8.189994 8.395843 6.134527 5.886891 6.344443 6.348106 2.439776 2.790791 2.441403 2.794627 1.210625 7.334036 8.681754 9.233029 9.098685 6.985215 5.914995 7.552641 7.462502 6.762327 7.115871 5.667593 7.311264 4.650987 0.000000 C8H16B2N5(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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.5746,-1.4103,.3077;2.8471,-.4815,-.6659;1.337,-.4321,-.5572;.9896,1.0761,-.1031;1.2446,3.2856,.1658;.0028,2.9556,.6118;1.7514,4.2441,.1235;-.7877,3.5677,1.0336;1.8225,2.1088,-.2628;2.7555,1.9343,-.6331;-.1212,1.5909,.4362;-.9195,1.0125,.6823;1.1753,-2.4741,.7077;.5861,-3.1929,1.3111;3.4605,-1.5396,-.2714;4.5636,-1.5605,-.3787;2.686,-2.7427,.3731;-3.3872,-.7297,-.1925;-4.7357,-.4472,-.264;-5.1969,-.5108,-1.2526;-5.3365,-.714,.6092;-2.5581,-.4003,-1.327;-1.5869,-.9091,-1.243;-3.0465,-.7302,-2.2555;-2.375,.6919,-1.4187;-2.7502,-.6631,1.0971;-3.3127,-1.2561,1.8345;-1.7249,-1.0636,1.0295;-2.7147,.3789,1.4963;.8828,-.5263,-1.7068;3.224,-3.7966,.629; 0.6838447 0.3943412 0.2744078 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 0.7535 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 N N B C C C H H N H N H C H C H B N C H H C H H H C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 14 13 1 1 13 1 1 1 13 1 1 1 1 1 0.00029 -0.00003 0.00008 -0.00023 0.00002 0.00006 -0.00000 0.00000 0.00018 -0.00000 0.00051 -0.00001 0.00004 -0.00000 -0.00002 0.00000 -0.00002 0.07979 0.19939 -0.00606 -0.00603 -0.00305 0.00053 0.00178 0.00566 -0.00147 0.00209 0.00036 0.00555 -0.00004 0.00000 0.09502 -0.00845 0.11592 -0.25459 0.02777 0.06710 -0.01161 0.01271 0.05699 -0.00793 0.16374 -0.03295 0.04308 -0.01730 -0.01853 0.01423 -0.02831 25.77923 224.15713 -27.09320 -26.95785 -3.42512 2.38975 7.94399 25.30908 -1.64794 9.34854 1.59098 24.81807 -0.17758 0.00353 0.03390 -0.00302 0.04136 -0.09084 0.00991 0.02394 -0.00414 0.00454 0.02034 -0.00283 0.05843 -0.01176 0.01537 -0.00617 -0.00661 0.00508 -0.01010 9.19867 79.98484 -9.66753 -9.61923 -1.22217 0.85272 2.83461 9.03091 -0.58803 3.33579 0.56770 8.85571 -0.06337 0.00126 0.03169 -0.00282 0.03867 -0.08492 0.00926 0.02238 -0.00387 0.00424 0.01901 -0.00265 0.05462 -0.01099 0.01437 -0.00577 -0.00618 0.00475 -0.00944 8.59902 74.77077 -9.03732 -8.99217 -1.14250 0.79714 2.64983 8.44220 -0.54970 3.11834 0.53069 8.27842 -0.05924 0.00118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.001349 0.001122 0.001863 0.001911 0.000809 0.000827 0.000459 0.000419 0.001602 0.000918 0.003647 0.001753 0.000791 0.000415 0.000638 0.000437 0.000564 -0.309939 -0.365975 -0.028895 -0.019951 0.003041 0.005514 -0.003806 0.005460 0.000571 -0.005016 0.004417 0.003497 0.002604 0.000269 -0.000626 -0.000604 -0.000855 -0.000890 -0.000280 -0.000201 -0.000100 0.000024 -0.000879 -0.000505 -0.002204 -0.001175 -0.000243 -0.000099 -0.000201 -0.000135 -0.000099 0.346299 0.415001 0.008913 0.003418 -0.002307 -0.000224 0.002962 -0.006012 -0.009600 -0.004424 -0.005545 -0.000556 -0.001116 0.000013 -0.000723 -0.000519 -0.001008 -0.001021 -0.000529 -0.000627 -0.000359 -0.000444 -0.000722 -0.000413 -0.001443 -0.000578 -0.000548 -0.000316 -0.000437 -0.000302 -0.000465 -0.036361 -0.049026 0.019983 0.016533 -0.000734 -0.005290 0.000844 0.000552 0.009029 0.009440 0.001128 -0.002940 -0.001488 -0.000281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.001131 -0.000441 -0.000385 0.000485 0.000533 0.000778 0.000465 0.000734 0.000120 0.000266 -0.000126 0.000973 -0.000866 -0.000876 -0.000550 -0.000365 -0.000613 0.122593 0.204619 0.035859 -0.017096 -0.012990 -0.007673 -0.005802 -0.002834 0.001219 0.001286 0.001189 0.006469 -0.001299 -0.000424 0.001093 -0.000120 0.000234 0.000066 0.000074 0.000346 -0.000066 0.000363 0.000430 -0.000310 0.002604 0.001432 0.000655 0.000741 -0.000115 -0.000115 0.000121 -0.080874 -0.135663 0.030028 -0.048849 -0.007223 -0.003731 -0.004372 -0.007950 0.013266 0.005706 0.008852 0.006370 -0.000259 0.000115 -0.000231 0.000040 0.000023 0.000045 -0.000065 0.000123 -0.000050 0.000277 -0.000163 -0.000033 -0.000183 0.000393 -0.000261 -0.000576 -0.000015 0.000050 -0.000150 -0.453448 -0.543181 0.019207 0.013868 0.010735 0.001684 0.007895 0.001656 0.008545 0.004974 -0.000141 0.004808 0.000004 -0.000090 -0.5007 -0.5666 0.6544 0.0443 0.7383 0.6731 0.8645 -0.366 0.3446 -0.0014 -9.0E-4 0.0023 -0.052 -0.035 0.087 -0.019 -0.012 0.031 -0.017 -0.012 0.029 1 N 14 0.2296 0.9714 -0.0604 0.0836 0.0421 0.9956 0.9697 -0.2337 -0.0716 -7.0E-4 -5.0E-4 0.0012 -0.027 -0.02 0.048 -0.01 -0.007 0.017 -0.009 -0.007 0.016 2 N 14 -0.1214 -0.3529 0.9278 0.0984 0.9258 0.365 0.9877 -0.1356 0.0777 -0.001 -9.0E-4 0.0019 -0.179 -0.152 0.331 -0.064 -0.054 0.118 -0.06 -0.051 0.11 3 B 11 0.053 -0.4431 0.8949 -0.1594 0.8809 0.4456 0.9858 0.1663 0.024 -0.001 -0.001 0.002 -0.139 -0.128 0.268 -0.05 -0.046 0.095 -0.047 -0.043 0.089 4 C 13 -0.2605 0.5831 0.7695 -0.2726 0.7202 -0.638 0.9262 0.3759 0.0287 -6.0E-4 -4.0E-4 0.001 -0.081 -0.057 0.138 -0.029 -0.02 0.049 -0.027 -0.019 0.046 5 C 13 -0.3608 0.3315 0.8717 -0.3409 0.8231 -0.4541 0.8681 0.4611 0.1839 -7.0E-4 -6.0E-4 0.0013 -0.097 -0.079 0.176 -0.035 -0.028 0.063 -0.032 -0.026 0.059 6 C 13 -0.2856 0.6171 0.7332 0.4069 -0.6146 0.6758 0.8677 0.4914 -0.0755 -4.0E-4 -4.0E-4 7.0E-4 -0.2 -0.188 0.389 -0.071 -0.067 0.139 -0.067 -0.063 0.13 7 H 1 -0.2396 -0.1491 0.9594 -0.6018 0.7982 -0.0262 0.7619 0.5836 0.281 -6.0E-4 -5.0E-4 0.0011 -0.308 -0.287 0.595 -0.11 -0.102 0.212 -0.103 -0.096 0.198 8 H 1 -0.135 0.7818 0.6087 -0.1144 -0.6225 0.7742 0.9842 0.0349 0.1735 -0.001 -7.0E-4 0.0017 -0.04 -0.025 0.065 -0.014 -0.009 0.023 -0.013 -0.008 0.022 9 N 14 -0.2241 0.938 -0.2643 0.1523 0.3016 0.9412 0.9626 0.1707 -0.2105 -6.0E-4 -5.0E-4 0.001 -0.298 -0.253 0.551 -0.106 -0.09 0.197 -0.1 -0.084 0.184 10 H 1 -0.3617 0.309 0.8796 0.1437 0.9507 -0.2749 0.9212 -0.027 0.3883 -0.0026 -0.0022 0.0047 -0.099 -0.084 0.183 -0.035 -0.03 0.065 -0.033 -0.028 0.061 11 N 14 -0.3408 0.9302 0.1363 -0.3468 -0.2591 0.9014 0.8738 0.26 0.4109 -0.0015 -0.0012 0.0027 -0.787 -0.663 1.449 -0.281 -0.236 0.517 -0.262 -0.221 0.483 12 H 1 -0.5147 -0.407 0.7546 0.2132 0.7917 0.5724 0.8305 -0.4555 0.3207 -9.0E-4 -7.0E-4 0.0015 -0.115 -0.089 0.204 -0.041 -0.032 0.073 -0.038 -0.03 0.068 13 C 13 -0.127 0.5323 0.837 0.6898 0.6538 -0.3111 0.7128 -0.5379 0.4502 -8.0E-4 -7.0E-4 0.0015 -0.424 -0.4 0.824 -0.151 -0.143 0.294 -0.141 -0.133 0.275 14 H 1 0.3846 0.6821 0.6219 -0.2249 -0.5842 0.7798 0.8953 -0.4398 -0.0713 -5.0E-4 -4.0E-4 9.0E-4 -0.07 -0.053 0.123 -0.025 -0.019 0.044 -0.023 -0.018 0.041 15 C 13 0.3167 0.3859 0.8665 0.3237 0.8147 -0.4812 0.8916 -0.4328 -0.1331 -3.0E-4 -3.0E-4 6.0E-4 -0.172 -0.165 0.337 -0.061 -0.059 0.12 -0.057 -0.055 0.112 16 H 1 0.249 0.6001 0.7602 -0.4661 -0.6138 0.6372 0.849 -0.513 0.1268 -5.0E-4 -4.0E-4 0.001 -0.093 -0.07 0.163 -0.033 -0.025 0.058 -0.031 -0.023 0.054 17 B 11 -0.0708 0.5602 0.8253 0.9864 -0.0837 0.1415 0.1483 0.8241 -0.5467 -0.3372 -0.3319 0.6692 -13.006 -12.802 25.808 -4.641 -4.568 9.209 -4.338 -4.27 8.609 18 N 14 0.9781 -0.1403 0.1537 -0.0499 0.5589 0.8277 0.202 0.8173 -0.5397 -0.4166 -0.4076 0.8243 -55.909 -54.702 110.611 -19.95 -19.519 39.469 -18.649 -18.247 36.896 19 C 13 0.874 -0.4202 -0.2439 -0.1319 -0.6884 0.7132 0.4676 0.5912 0.6571 -0.0545 -0.0041 0.0586 -29.088 -2.194 31.282 -10.379 -0.783 11.162 -9.703 -0.732 10.435 20 H 1 0.829 0.1135 0.5476 0.1112 0.9262 -0.3604 -0.548 0.3597 0.7552 -0.0546 -0.004 0.0586 -29.108 -2.151 31.259 -10.386 -0.768 11.154 -9.709 -0.718 10.427 21 H 1 0.4311 0.808 -0.4017 0.6433 0.0369 0.7647 0.6327 -0.5881 -0.5038 -0.0146 -0.0063 0.0209 -1.956 -0.844 2.8 -0.698 -0.301 0.999 -0.652 -0.282 0.934 22 C 13 0.4597 0.3306 0.8243 0.3746 0.7694 -0.5174 0.8052 -0.5466 -0.2298 -0.0067 -0.0051 0.0118 -3.572 -2.717 6.289 -1.275 -0.97 2.244 -1.192 -0.906 2.098 23 H 1 0.8395 0.5384 -0.0726 0.3717 -0.4718 0.7995 -0.3962 0.6982 0.5962 -0.0071 -0.0058 0.013 -3.814 -3.12 6.934 -1.361 -1.113 2.474 -1.272 -1.041 2.313 24 H 1 0.283 0.9547 0.0924 0.5383 -0.2378 0.8085 0.7938 -0.1791 -0.5812 -0.0067 -0.0052 0.0119 -3.571 -2.789 6.36 -1.274 -0.995 2.269 -1.191 -0.93 2.121 25 H 1 0.3756 0.7822 -0.497 0.7503 -0.5715 -0.3323 0.5439 0.2481 0.8016 -0.0144 -0.0062 0.0207 -1.938 -0.836 2.775 -0.692 -0.298 0.99 -0.647 -0.279 0.925 26 C 13 0.8684 0.3053 -0.3907 -0.3878 0.9092 -0.1515 0.3089 0.2831 0.908 -0.0071 -0.0058 0.0129 -3.805 -3.096 6.9 -1.358 -1.105 2.462 -1.269 -1.033 2.302 27 H 1 -0.5445 0.5698 0.6155 0.3336 0.8204 -0.4644 0.7696 0.0475 0.6368 -0.0068 -0.005 0.0118 -3.646 -2.658 6.304 -1.301 -0.948 2.249 -1.216 -0.887 2.103 28 H 1 -0.3408 -0.3143 0.886 -0.6124 0.7893 0.0444 0.7133 0.5274 0.4615 -0.0071 -0.0053 0.0124 -3.786 -2.83 6.616 -1.351 -1.01 2.361 -1.263 -0.944 2.207 29 H 1 0.2618 0.7157 0.6475 -0.1542 -0.6312 0.7601 0.9527 -0.2988 -0.0549 -0.0016 -0.0014 0.003 -0.847 -0.768 1.615 -0.302 -0.274 0.576 -0.283 -0.256 0.539 30 H 1 4.52469129e-01 2.99606667e+00 -1.41625439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 5 6 6 6 1 1 7 1 7 1 6 1 6 1 5 7 6 1 1 6 1 1 1 6 1 1 1 1 1 0.019266514 -0.012228502 -0.015312015 0.018821282 -0.013057897 -0.009972573 -0.032749677 -0.012737324 0.018839838 0.120689656 -0.021087856 -0.079355111 0.024196332 0.001720854 -0.002825415 0.012157465 0.003594632 -0.021900069 -0.001590585 0.001120051 0.000639604 -0.001446279 0.001017128 0.001352940 -0.105618452 0.002261505 -0.005610266 0.011583999 0.006297961 0.004566311 -0.035498971 -0.000771973 0.099814326 -0.000391587 0.006349028 -0.012139041 0.012601822 0.040836406 -0.011807207 -0.000591052 -0.001783254 0.005546147 0.015038910 0.043513070 -0.008577054 -0.004994025 -0.002418885 -0.001876220 -0.014580573 -0.057520074 0.011673249 0.005536201 0.001223289 -0.002111292 -0.002652640 -0.000361998 -0.000016610 0.000457809 -0.000755608 -0.000244934 0.000295526 -0.000106147 0.000577537 -0.003384897 -0.000524898 -0.000852613 -0.002633803 0.001056825 0.000570770 0.000660913 -0.000571984 -0.000150247 0.000518452 -0.000201747 0.000888647 -0.001866230 0.003278203 0.001521802 0.001034291 -0.000430437 0.000381762 -0.002424366 0.000298953 -0.000601839 -0.000453614 -0.002550219 0.000522042 -0.034178927 0.001613190 0.028064004 0.002196505 0.012927707 -0.001606472 0.120689656 0.025067198 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7536 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 0.7535 open 1 1 1 -637.207578575195 -637.207578915512 -0.000000340317 -637.207578936483 -0.000000020971 -637.207578938123 -0.000000001640 -637.207578938635 -0.000000000512 -637.207578938692 -0.000000000057 -637.207578938702 -0.000000000010 -637.207578939 7 0.7535 6.302818614897e+02 -3.326881050213e+03 1.134640894424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7535 (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 N N B C C C H H N H N H C H C H B N C H H C H H H C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 14 13 1 1 13 1 1 1 13 1 1 1 1 1 -0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00010 -0.00000 0.00001 0.00006 0.00000 0.00087 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.07934 0.19016 -0.00673 -0.00664 -0.00143 0.00029 0.00196 0.00567 0.00042 0.00247 0.00002 0.00566 0.00000 0.00000 -0.00182 0.00066 -0.00139 0.03297 -0.00217 0.11231 -0.00266 0.05229 0.01907 0.01433 0.28183 -0.02972 0.01229 0.00133 -0.00208 0.00106 0.00521 25.63352 213.77691 -30.07097 -29.69410 -1.61251 1.31490 8.74006 25.35118 0.47139 11.05191 0.10564 25.28637 0.00904 0.00063 -0.00065 0.00024 -0.00050 0.01176 -0.00077 0.04008 -0.00095 0.01866 0.00680 0.00511 0.10056 -0.01060 0.00439 0.00048 -0.00074 0.00038 0.00186 9.14668 76.28092 -10.73007 -10.59559 -0.57538 0.46919 3.11867 9.04593 0.16820 3.94360 0.03769 9.02280 0.00323 0.00022 -0.00061 0.00022 -0.00046 0.01100 -0.00072 0.03746 -0.00089 0.01744 0.00636 0.00478 0.09401 -0.00991 0.00410 0.00044 -0.00069 0.00035 0.00174 8.55042 71.30830 -10.03059 -9.90488 -0.53787 0.43860 2.91537 8.45624 0.15724 3.68652 0.03524 8.43462 0.00302 0.00021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.002177 0.000783 0.001626 0.001588 0.000555 0.000801 0.000305 0.000268 0.000803 0.000615 0.002408 0.003650 0.001106 0.000816 0.000591 0.000399 0.000623 -0.317613 -0.419995 -0.036173 -0.022225 0.005901 0.007379 -0.002338 0.004305 0.002027 -0.004324 0.005397 0.001464 0.001611 0.000377 -0.001018 -0.000412 -0.000794 -0.000710 -0.000056 0.000037 0.000029 0.000513 -0.000315 -0.000258 -0.000951 -0.001574 -0.000434 -0.000230 -0.000281 -0.000192 -0.000251 0.635372 0.816116 -0.002849 0.001514 -0.014060 -0.004915 -0.006191 -0.003231 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0.5432 0.0549 -5.0E-4 -5.0E-4 0.001 -0.068 -0.067 0.135 -0.024 -0.024 0.048 -0.023 -0.022 0.045 5 C 13 -0.0465 -0.1885 0.981 -0.6011 0.7896 0.1232 0.7978 0.5839 0.15 -9.0E-4 -8.0E-4 0.0017 -0.12 -0.113 0.233 -0.043 -0.04 0.083 -0.04 -0.038 0.078 6 C 13 -0.0154 -0.0507 0.9986 -0.6026 0.7975 0.0312 0.7979 0.6012 0.0428 -3.0E-4 -3.0E-4 7.0E-4 -0.179 -0.177 0.357 -0.064 -0.063 0.127 -0.06 -0.059 0.119 7 H 1 0.2405 -0.4768 0.8455 0.7168 -0.5002 -0.4859 0.6546 0.7229 0.2215 -9.0E-4 -9.0E-4 0.0018 -0.494 -0.47 0.964 -0.176 -0.168 0.344 -0.165 -0.157 0.322 8 H 1 -0.3635 0.9153 0.1734 0.0805 -0.1546 0.9847 0.9281 0.3719 -0.0175 -5.0E-4 -5.0E-4 0.001 -0.02 -0.019 0.039 -0.007 -0.007 0.014 -0.007 -0.006 0.013 9 N 14 0.0637 -0.0048 0.998 -0.3019 0.9531 0.0238 0.9512 0.3028 -0.0593 -4.0E-4 -4.0E-4 7.0E-4 -0.193 -0.19 0.383 -0.069 -0.068 0.137 -0.064 -0.063 0.128 10 H 1 -0.4112 0.8832 0.2257 -0.0382 -0.2641 0.9637 0.9108 0.3876 0.1423 -0.0017 -0.0015 0.0033 -0.066 -0.06 0.125 -0.023 -0.021 0.045 -0.022 -0.02 0.042 11 N 14 -0.2577 0.8597 -0.441 -0.3439 0.345 0.8734 0.903 0.3767 0.2068 -0.0027 -0.0023 0.005 -1.453 -1.233 2.686 -0.518 -0.44 0.958 -0.485 -0.411 0.896 12 H 1 -0.2808 -0.3283 0.9019 0.2673 0.8758 0.402 0.9218 -0.3539 0.1582 -7.0E-4 -7.0E-4 0.0014 -0.098 -0.093 0.192 -0.035 -0.033 0.068 -0.033 -0.031 0.064 13 C 13 -0.3464 -0.0622 0.936 0.4287 0.877 0.2169 0.8344 -0.4764 0.2771 -8.0E-4 -7.0E-4 0.0015 -0.406 -0.394 0.799 -0.145 -0.14 0.285 -0.135 -0.131 0.267 14 H 1 0.0731 0.434 0.898 0.1297 0.8886 -0.44 0.9889 -0.1486 -0.0086 -3.0E-4 -3.0E-4 6.0E-4 -0.042 -0.04 0.082 -0.015 -0.014 0.029 -0.014 -0.013 0.027 15 C 13 0.0143 -0.0353 0.9993 0.1342 0.9904 0.0331 0.9908 -0.1336 -0.0189 -2.0E-4 -2.0E-4 4.0E-4 -0.11 -0.109 0.219 -0.039 -0.039 0.078 -0.037 -0.036 0.073 16 H 1 -0.1243 -0.099 0.9873 0.299 0.945 0.1324 0.9461 -0.3117 0.0879 -4.0E-4 -4.0E-4 7.0E-4 -0.065 -0.061 0.126 -0.023 -0.022 0.045 -0.022 -0.02 0.042 17 B 11 -0.066 -0.105 0.9923 0.9951 0.0663 0.0732 -0.0735 0.9923 0.1001 -0.3276 -0.3228 0.6504 -12.634 -12.451 25.085 -4.508 -4.443 8.951 -4.214 -4.153 8.368 18 N 14 0.9976 -0.0082 0.0682 -0.0686 -0.1081 0.9918 8.0E-4 0.9941 0.1084 -0.42 -0.4107 0.8307 -56.365 -55.106 111.471 -20.113 -19.663 39.776 -18.801 -18.381 37.183 19 C 13 0.9114 0.0115 -0.4114 -0.056 0.9938 -0.0964 0.4077 0.1109 0.9064 -0.0553 -0.0036 0.0589 -29.52 -1.927 31.447 -10.534 -0.688 11.221 -9.847 -0.643 10.49 20 H 1 0.8403 -0.0924 0.5341 -0.0851 0.9507 0.2983 -0.5354 -0.2961 0.791 -0.0553 -0.0035 0.0588 -29.511 -1.872 31.383 -10.53 -0.668 11.198 -9.844 -0.624 10.468 21 H 1 0.2055 0.9598 0.1913 0.706 -0.2807 0.6502 -0.6778 -0.0015 0.7352 -0.0147 -0.0062 0.021 -1.976 -0.838 2.815 -0.705 -0.299 1.004 -0.659 -0.28 0.939 22 C 13 0.4674 -0.1246 0.8752 0.1334 0.9886 0.0696 0.8739 -0.0842 -0.4787 -0.0067 -0.005 0.0117 -3.565 -2.672 6.236 -1.272 -0.953 2.225 -1.189 -0.891 2.08 23 H 1 0.7125 0.6214 0.3259 -0.5217 0.7797 -0.3462 -0.4693 0.0766 0.8797 -0.0071 -0.0058 0.0129 -3.78 -3.098 6.879 -1.349 -1.106 2.455 -1.261 -1.034 2.295 24 H 1 0.1439 0.6876 0.7117 0.6513 -0.6073 0.455 0.7451 0.3981 -0.5352 -0.0068 -0.0052 0.012 -3.612 -2.798 6.41 -1.289 -0.998 2.287 -1.205 -0.933 2.138 25 H 1 0.1463 0.9756 0.1635 0.8143 -0.0249 -0.58 0.5618 -0.2179 0.7981 -0.0148 -0.0067 0.0216 -1.99 -0.902 2.892 -0.71 -0.322 1.032 -0.664 -0.301 0.965 26 C 13 0.7722 0.6291 -0.0891 -0.5335 0.7182 0.4466 0.345 -0.2973 0.8903 -0.0071 -0.0057 0.0128 -3.773 -3.057 6.83 -1.346 -1.091 2.437 -1.258 -1.02 2.278 27 H 1 -0.5811 -0.1141 0.8058 0.0707 0.9793 0.1897 0.8107 -0.1672 0.561 -0.0068 -0.0049 0.0118 -3.643 -2.629 6.272 -1.3 -0.938 2.238 -1.215 -0.877 2.092 28 H 1 0.2604 0.8209 -0.5083 0.7389 -0.5083 -0.4424 0.6215 0.2604 0.7389 -0.0073 -0.0054 0.0127 -3.897 -2.878 6.775 -1.391 -1.027 2.418 -1.3 -0.96 2.26 29 H 1 0.2892 0.2292 0.9294 -0.0421 0.973 -0.2269 0.9563 -0.0265 -0.291 -0.001 -9.0E-4 0.0019 -0.511 -0.477 0.988 -0.182 -0.17 0.352 -0.17 -0.159 0.329 30 H 1 PT21047.300S Mon Oct 7 13:49:09 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1.69641 1.72585 1.74094 1.76955 1.77562 1.77977 1.78930 1.82152 1.83176 1.84226 1.85510 1.86371 1.87049 1.87361 1.88813 1.89494 1.90041 1.90663 1.91818 1.92669 1.93988 1.94743 1.95149 1.97834 1.99345 1.99838 2.02457 2.04331 2.05316 2.05782 2.06710 2.08816 2.09942 2.10548 2.11248 2.11572 2.14551 2.18943 2.20415 2.20844 2.22081 2.26043 2.26645 2.27292 2.30627 2.30872 2.33094 2.35765 2.37061 2.38404 2.40155 2.42022 2.43962 2.48514 2.49802 2.51571 2.52855 2.54059 2.54438 2.54762 2.56643 2.62210 2.63066 2.64914 2.69617 2.71890 2.72874 2.73190 2.73798 2.75736 2.77776 2.78826 2.80579 2.82783 2.84855 2.87930 2.90250 2.91919 2.93895 2.96720 2.98173 2.98732 2.99933 3.00117 3.02957 3.04011 3.10397 3.14775 3.16414 3.18142 3.19748 3.24740 3.29948 3.31244 3.36776 3.43671 3.49760 3.62316 3.70471 2-A. 1.14896049e-01 2.29899485e+00 6.28015005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2920 5.8435 1.5963 6.0646 -99.8347 -79.4246 -91.1756 8.0732 -0.2469 1.3759 -9.6897 10.7203 -1.0306 8.0732 -0.2469 1.3759 22.1055 91.0779 2.0396 13.8424 27.5595 7.2788 -19.6164 3.1116 4.6465 -4.0724 -3637.8654 -1713.1619 -376.6334 158.6829 -6.6640 155.0024 40.3639 9.3337 1.5631 -876.3000 -607.0996 -377.3341 -9.1027 -37.4410 23.5319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -637.2075789 0.753533 0. 0.750008 8.647E-9 1.996E-6 -4.5636766,5.2284549,-0.6647784,-8.2571752,1.3205035,-0.9405098 C01 [X(C8H16B2N5)] 0.580421 -2.3111918 -0.1203553 0.000005288 -0.000001627 0.000003258 0.000003722 -0.000001815 -0.000001894 -0.000004674 -0.000001600 0.000002366 -0.000004249 0.000001539 -0.000001680 -0.000000436 -0.000000053 -0.000002344 -0.000000015 -0.000002496 -0.000000721 -0.000001108 -0.000001380 -0.000001431 -0.000001005 0.000000040 -0.000001466 -0.000000410 -0.000003363 0.000000627 0.000000258 0.000001004 0.000000003 0.000001446 -0.000004478 -0.000002594 -0.000001425 0.000001973 -0.000000214 -0.000001979 0.000002430 0.000003311 0.000001608 -0.000000103 0.000000322 0.000000332 -0.000000395 0.000002898 0.000000615 -0.000000706 0.000000963 -0.000000245 -0.000000099 0.000001103 -0.000002605 0.000000904 0.000000783 0.000002787 -0.000000419 -0.000000886 -0.000000836 0.000000863 -0.000000255 -0.000000748 0.000001745 -0.000000378 0.000003928 0.000000719 0.000003758 -0.000001763 -0.000000994 -0.000001257 -0.000000192 0.000000041 -0.000000248 -0.000001670 0.000000239 -0.000000999 0.000002267 -0.000004380 -0.000001426 0.000001048 0.000004312 -0.000000591 -0.000000522 0.000002088 -0.000000843 -0.000002868 0.000002959 0.000000097 0.000001675 0.000003184 -0.000001648 0.000001778 -0.000000135 0.000001388 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.3356,1.4372,-.5069;2.6398,1.1776,.7574;1.1791,.8162,.5837;1.1495,-.7902,.4417;1.8186,-2.9171,.6602;.5834,-2.9288,.0908;2.4826,-3.7316,.9305;-.0434,-3.7537,-.2321;2.1355,-1.5895,.8593;2.9849,-1.1679,1.232;.2021,-1.6067,-.033;-.6611,-1.2543,-.4369;.7703,2.4963,-1.0915;.1193,2.9533,-1.863;3.0874,2.2349,.1801;4.1546,2.4898,.3374;2.172,3.1132,-.7437;-3.4694,.1152,-.0795;-4.7466,-.4033,-.0196;-5.2994,-.2355,.908;-5.3037,-.4363,-.9594;-2.7011,.184,1.1403;-1.833,.8442,1.0009;-3.3228,.5904,1.9515;-2.3349,-.8119,1.4705;-2.7166,-.081,-1.2911;-3.3068,.2337,-2.1653;-1.7898,.5157,-1.2568;-2.4593,-1.1544,-1.4583;.613,1.0466,1.6622;2.534,4.1793,-1.1887; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 87 C1[X(C8H16B2N5)] 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.3356,1.4372,-.5069;2.6398,1.1776,.7574;1.1791,.8162,.5837;1.1495,-.7902,.4417;1.8186,-2.9171,.6602;.5834,-2.9288,.0908;2.4826,-3.7316,.9305;-.0434,-3.7537,-.2321;2.1355,-1.5895,.8593;2.9849,-1.1679,1.232;.2021,-1.6067,-.033;-.6611,-1.2543,-.4369;.7703,2.4963,-1.0915;.1193,2.9533,-1.863;3.0874,2.2349,.1801;4.1546,2.4898,.3374;2.172,3.1132,-.7437;-3.4694,.1152,-.0795;-4.7466,-.4033,-.0196;-5.2994,-.2355,.908;-5.3037,-.4363,-.9594;-2.7011,.184,1.1403;-1.833,.8442,1.0009;-3.3228,.5904,1.9515;-2.3349,-.8119,1.4705;-2.7166,-.081,-1.2911;-3.3068,.2337,-2.1653;-1.7898,.5157,-1.2568;-2.4593,-1.1544,-1.4583;.613,1.0466,1.6622;2.534,4.1793,-1.1887; 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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 14 12 1 1 12 1 1 1 12 1 1 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 2 0 1 1 0 1 1 1 0 1 1 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_p_TMA_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 13 13 15 15 17 18 18 18 19 19 22 22 22 23 26 26 26 3 13 3 15 4 30 9 11 6 7 9 8 11 10 12 14 17 16 17 31 19 22 26 20 21 23 24 25 30 27 28 29 1.5121 1.2855 1.5148 1.2851 1.613 1.2397 1.3362 1.3378 1.3601 1.0851 1.3793 1.0852 1.3815 1.0189 1.0161 1.1081 1.5705 1.1085 1.5692 1.2106 1.3797 1.4432 1.4399 1.0928 1.093 1.0996 1.0998 1.1113 2.5419 1.1007 1.1028 1.1164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 1 1 14 2 2 16 13 13 15 19 19 22 18 18 20 18 18 18 23 23 24 22 18 18 18 27 27 28 3 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 22 22 22 22 22 22 23 26 26 26 26 26 26 30 13 15 2 4 30 4 30 30 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 14 17 17 16 17 17 15 31 31 22 26 26 20 21 21 23 24 25 24 25 25 30 27 28 29 28 29 29 23 118.5378 118.7252 121.5091 109.5887 107.2473 105.3897 107.2322 104.6735 123.6914 130.7013 105.5671 130.8105 106.1028 123.0865 130.9715 106.2576 122.7708 111.1682 118.8105 129.9879 110.9029 122.0735 127.0155 117.2429 121.6501 121.1032 117.4343 121.4518 121.0944 115.5406 122.0954 122.3361 118.2972 117.9876 116.0648 116.5814 116.4842 118.4588 109.9838 109.8833 112.5735 108.5358 108.3943 107.3543 140.7647 110.4292 109.8482 112.1771 108.6982 106.2322 109.3425 101.4335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 3 3 15 15 15 3 3 1 1 2 2 30 30 1 2 4 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 1 1 14 14 2 2 16 16 22 22 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 24 25 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 23 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 30 30 30 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 23 23 23 30 2 4 30 14 17 1 4 30 16 17 9 11 9 11 9 11 23 23 23 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 15 31 15 31 13 31 13 31 20 21 20 21 23 24 25 23 24 25 27 28 29 27 28 29 30 30 30 3 -15.942 -139.2097 107.7105 -177.9511 2.7453 15.9644 141.1767 -107.6952 178.8507 -2.7399 152.7151 -29.9343 20.391 -162.2584 -92.5447 84.8059 36.7032 168.7128 -79.6677 177.5668 -4.3258 -0.3484 177.759 -177.335 3.6335 0.3768 -178.6546 0.1003 -179.7743 179.9194 0.0448 0.1904 -177.6451 -179.9731 2.1915 -0.2664 178.7058 179.8463 -1.1816 9.364 -172.5187 -169.9129 8.2045 -9.3503 172.5374 169.0011 -9.1113 32.0355 179.6668 -179.6195 -31.9882 -165.1905 -45.7693 73.825 45.8667 165.2879 -75.1178 51.2241 171.1025 -67.0672 -159.7336 -39.8553 81.9751 -142.446 97.314 -18.9838 109.3779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00134 0.00200 0.00219 0.00292 0.00461 0.00748 0.00805 0.00826 0.00945 0.00970 0.01031 0.01168 0.01425 0.01483 0.02006 0.02125 0.02554 0.02853 0.02942 0.03496 0.03557 0.04663 0.04860 0.05104 0.05485 0.05724 0.05886 0.06244 0.06494 0.07032 0.08072 0.09251 0.09621 0.10432 0.10529 0.11187 0.11541 0.11556 0.11939 0.13108 0.13140 0.13197 0.13948 0.15455 0.15641 0.16156 0.16620 0.17682 0.17820 0.18799 0.19890 0.20193 0.21369 0.21565 0.22881 0.23638 0.24080 0.24154 0.25672 0.26624 0.27760 0.29903 0.30617 0.31925 0.32044 0.32241 0.33663 0.34210 0.34440 0.35991 0.36283 0.36629 0.36868 0.38456 0.38570 0.40410 0.43111 0.43871 0.46010 0.46628 0.47102 0.48826 0.49402 0.60804 0.63257 0.71911 Angle between quadratic step and forces= 70.86 degrees. 1 2 0.00016601 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.85744 2.42921 2.86253 2.42855 3.04804 2.34262 2.52508 2.52806 2.57026 2.05048 2.60654 2.05064 2.61074 1.92547 1.92011 2.09399 2.96781 2.09475 2.96544 2.28775 2.60720 2.72722 2.72100 2.06507 2.06551 2.07790 2.07834 2.10002 4.80349 2.08005 2.08400 2.10976 2.06887 2.07215 2.12073 1.91268 1.87182 1.83940 1.87156 1.82690 2.15882 2.28117 1.84249 2.28307 1.85184 2.14826 2.28588 1.85454 2.14275 1.94025 2.07364 2.26872 1.93562 2.13058 2.21684 2.04628 2.12319 2.11365 2.04962 2.11973 2.11350 2.01656 2.13097 2.13517 2.06468 2.05927 2.02571 2.03473 2.03303 2.06750 1.91958 1.91782 1.96478 1.89431 1.89184 1.87369 2.45681 1.92735 1.91721 1.95786 1.89714 1.85410 1.90839 1.77035 -0.27824 -2.42967 1.87990 -3.10583 0.04791 0.27863 2.46400 -1.87964 3.12153 -0.04782 2.66538 -0.52245 0.35589 -2.83194 -1.61521 1.48014 0.64059 2.94459 -1.39046 3.09913 -0.07550 -0.00608 3.10248 -3.09508 0.06342 0.00658 -3.11811 0.00175 -3.13765 3.14019 0.00078 0.00332 -3.10049 -3.14112 0.03825 -0.00465 3.11900 3.13891 -0.02062 0.16343 -3.01102 -2.96554 0.14319 -0.16319 3.01134 2.94962 -0.15902 0.55913 3.13578 -3.13495 -0.55830 -2.88312 -0.79883 1.28849 0.80053 2.88482 -1.31105 0.89403 2.98630 -1.17054 -2.78788 -0.69561 1.43074 -2.48615 1.69845 -0.33133 1.90900 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00045 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00007 0.00007 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00002 -0.00016 -0.00008 -0.00005 -0.00015 -0.00001 0.00005 0.00008 0.00008 0.00015 -0.00002 -0.00006 -0.00001 0.00007 0.00002 0.00009 0.00002 0.00010 0.00014 0.00009 0.00008 0.00007 0.00001 0.00001 -0.00005 -0.00006 -0.00008 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00002 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00017 -0.00018 -0.00018 -0.00020 -0.00021 -0.00021 0.00029 0.00024 0.00028 0.00033 0.00028 0.00031 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00045 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00007 0.00007 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00002 -0.00016 -0.00008 -0.00005 -0.00015 -0.00001 0.00005 0.00008 0.00008 0.00015 -0.00002 -0.00006 -0.00001 0.00007 0.00002 0.00009 0.00002 0.00010 0.00014 0.00009 0.00008 0.00007 0.00001 0.00001 -0.00005 -0.00006 -0.00008 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00002 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00017 -0.00018 -0.00018 -0.00020 -0.00021 -0.00021 0.00029 0.00024 0.00028 0.00033 0.00028 0.00031 -0.00004 -0.00003 -0.00004 -0.00002 2.85742 2.42921 2.86255 2.42855 3.04806 2.34260 2.52508 2.52807 2.57026 2.05048 2.60653 2.05064 2.61075 1.92548 1.92011 2.09399 2.96781 2.09475 2.96545 2.28775 2.60720 2.72723 2.72101 2.06507 2.06551 2.07790 2.07834 2.10002 4.80395 2.08006 2.08400 2.10975 2.06889 2.07214 2.12072 1.91271 1.87180 1.83937 1.87153 1.82698 2.15875 2.28124 1.84249 2.28307 1.85184 2.14827 2.28589 1.85454 2.14275 1.94026 2.07360 2.26875 1.93562 2.13058 2.21684 2.04628 2.12319 2.11365 2.04962 2.11974 2.11349 2.01656 2.13098 2.13516 2.06467 2.05926 2.02575 2.03473 2.03303 2.06749 1.91956 1.91782 1.96478 1.89431 1.89186 1.87368 2.45676 1.92735 1.91721 1.95786 1.89710 1.85412 1.90841 1.77019 -0.27832 -2.42972 1.87976 -3.10584 0.04796 0.27871 2.46408 -1.87949 3.12151 -0.04788 2.66537 -0.52238 0.35591 -2.83185 -1.61519 1.48024 0.64073 2.94468 -1.39038 3.09919 -0.07549 -0.00608 3.10243 -3.09514 0.06334 0.00658 -3.11813 0.00175 -3.13766 3.14020 0.00079 0.00331 -3.10044 -3.14112 0.03832 -0.00466 3.11901 3.13890 -0.02062 0.16341 -3.01107 -2.96550 0.14320 -0.16317 3.01140 2.94962 -0.15900 0.55910 3.13575 -3.13492 -0.55828 -2.88329 -0.79900 1.28831 0.80032 2.88461 -1.31127 0.89432 2.98654 -1.17027 -2.78755 -0.69533 1.43105 -2.48619 1.69842 -0.33137 1.90898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000849 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.789569e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 9 11 13 13 15 15 17 18 18 18 19 19 22 22 22 23 26 26 26 3 13 3 15 4 30 9 11 6 7 9 8 11 10 12 14 17 16 17 31 19 22 26 20 21 23 24 25 30 27 28 29 1.5121 1.2855 1.5148 1.2851 1.613 1.2397 1.3362 1.3378 1.3601 1.0851 1.3793 1.0852 1.3815 1.0189 1.0161 1.1081 1.5705 1.1085 1.5692 1.2106 1.3797 1.4432 1.4399 1.0928 1.093 1.0996 1.0998 1.1113 2.5419 1.1007 1.1028 1.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 1 1 14 2 2 16 13 13 15 19 19 22 18 18 20 18 18 18 23 23 24 22 18 18 18 27 27 28 3 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 22 22 22 22 22 22 23 26 26 26 26 26 26 30 13 15 2 4 30 4 30 30 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 14 17 17 16 17 17 15 31 31 22 26 26 20 21 21 23 24 25 24 25 25 30 27 28 29 28 29 29 23 118.5378 118.7252 121.5091 109.5887 107.2473 105.3897 107.2322 104.6735 123.6914 130.7013 105.5671 130.8105 106.1028 123.0865 130.9715 106.2576 122.7708 111.1682 118.8105 129.9879 110.9029 122.0735 127.0155 117.2429 121.6501 121.1032 117.4343 121.4518 121.0944 115.5406 122.0954 122.3361 118.2972 117.9876 116.0648 116.5814 116.4842 118.4588 109.9838 109.8833 112.5735 108.5358 108.3943 107.3543 140.7647 110.4292 109.8482 112.1771 108.6982 106.2322 109.3425 101.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 15 15 15 3 3 1 1 2 2 30 30 1 2 4 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 1 1 14 14 2 2 16 16 22 22 26 26 19 19 19 26 26 26 19 19 19 22 22 22 18 24 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 30 30 30 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 23 23 23 2 4 30 14 17 1 4 30 16 17 9 11 9 11 9 11 23 23 23 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 15 31 15 31 13 31 13 31 20 21 20 21 23 24 25 23 24 25 27 28 29 27 28 29 30 30 30 -15.942 -139.2097 107.7105 -177.9511 2.7453 15.9644 141.1767 -107.6952 178.8507 -2.7399 152.7151 -29.9343 20.391 -162.2584 -92.5447 84.8059 36.7032 168.7128 -79.6677 177.5668 -4.3258 -0.3484 177.759 -177.335 3.6335 0.3768 -178.6546 0.1003 -179.7743 179.9194 0.0448 0.1904 -177.6451 -179.9731 2.1915 -0.2664 178.7058 179.8463 -1.1816 9.364 -172.5187 -169.9129 8.2045 -9.3503 172.5374 169.0011 -9.1113 32.0355 179.6668 -179.6195 -31.9882 -165.1905 -45.7693 73.825 45.8667 165.2879 -75.1178 51.2241 171.1025 -67.0672 -159.7336 -39.8553 81.9751 -142.446 97.314 -18.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 54 924.7716908761 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0209755156 0.000000 2.641054 0.000000 1.512091 1.514784 0.000000 2.554099 2.488573 1.612953 0.000000 4.745608 4.177352 3.788456 2.240331 0.000000 4.413670 4.640651 3.823998 2.239909 1.360121 0.000000 5.778538 4.914723 4.743607 3.266155 1.085068 2.226292 0.000000 5.211895 5.700524 4.800390 3.264822 2.227776 1.085153 2.780795 0.000000 3.777132 2.814531 2.603498 1.336213 1.379320 2.189323 2.171166 3.259165 0.000000 4.102261 2.417741 2.760041 2.033689 2.178763 3.189078 2.629780 4.242686 1.018913 0.000000 3.083465 3.784165 2.684321 1.337794 2.193332 1.381544 3.262542 2.170065 2.129464 3.088198 0.000000 2.870990 4.270471 2.952150 2.065360 3.180780 2.152045 4.229610 2.582669 3.100567 4.010756 1.016080 0.000000 1.285482 2.941525 2.407511 3.646343 5.785539 5.555638 6.768114 6.361062 4.728993 4.871281 4.275331 4.067542 0.000000 2.045591 4.046319 3.417108 4.515184 6.611780 6.215490 7.620802 6.904328 5.666837 5.897009 4.914238 4.510763 1.108092 0.000000 2.946275 1.285132 2.411915 3.602130 5.327622 5.739511 6.043833 6.770137 3.999214 3.563147 4.809247 5.158190 2.655961 3.674207 0.000000 4.050407 2.047680 3.422811 4.449767 5.898810 6.494305 6.469400 7.545118 4.581512 3.943004 5.704548 6.148971 3.673638 4.619593 1.108491 0.000000 2.497527 2.493717 2.832688 4.205651 6.201642 6.302885 7.053403 7.233529 4.968544 4.784520 5.163709 5.215025 1.570500 2.343567 1.569244 2.342648 0.000000 4.050754 6.257127 4.747575 4.735535 6.140392 5.071498 7.158468 5.169981 5.933116 6.709977 4.055449 3.144795 4.966782 4.910668 6.895804 7.996165 6.423031 0.000000 5.427085 7.593517 6.079816 5.926696 7.062754 5.899078 8.015047 5.778414 7.038617 7.869325 5.092862 4.193951 6.323922 6.192014 8.268652 9.366361 7.794676 1.379673 0.000000 6.045959 8.065440 6.571317 6.489479 7.610400 6.521438 8.531271 6.426730 7.557350 8.342900 5.747335 4.935636 6.949966 6.870899 8.773348 9.855580 8.352535 2.108783 1.092786 0.000000 5.959615 8.285657 6.780610 6.613040 7.713940 6.478751 8.663582 6.261405 7.744644 8.604568 5.704549 4.742999 6.746212 6.458718 8.879453 9.985222 8.278459 2.107888 1.093022 1.878096 0.000000 3.675020 5.446080 3.970583 4.032899 5.502278 4.645333 6.499740 4.944917 5.159186 5.845230 3.607194 2.952644 4.730590 4.964247 6.215743 7.277585 5.989797 1.443182 2.423640 2.642175 3.401024 0.000000 2.707009 4.491823 3.040937 3.446615 5.253351 4.571991 6.290251 5.085635 4.657468 5.226266 3.349270 2.800824 3.726159 4.057248 5.178593 6.244982 4.922594 2.092010 3.329654 3.631909 4.186706 1.099579 0.000000 4.488276 6.109274 4.710451 4.917961 6.356360 5.577176 7.309160 5.864562 5.978077 6.587528 4.603244 4.023908 5.444734 5.655202 6.850735 7.881928 6.619777 2.090932 2.626733 2.382910 3.667613 1.099809 1.785367 0.000000 4.012477 5.405003 3.973013 3.633106 4.726479 3.860199 5.658972 4.099243 4.578460 5.336968 3.054222 2.575947 5.210559 5.595693 6.352092 7.368772 6.373477 2.132842 2.864220 3.072023 3.854832 1.111285 1.793100 1.781474 0.000000 3.497960 5.871236 4.415422 4.295583 5.693742 4.572729 6.730068 4.664328 5.517455 6.328823 3.525499 2.516199 4.340583 4.192396 6.419799 7.514968 5.865267 1.439889 2.416878 3.395695 2.632421 2.445847 2.624871 3.366373 2.882085 0.000000 4.179168 6.692889 5.293289 5.263355 6.646802 5.497742 7.669692 5.503266 6.487692 7.286337 4.499517 3.492979 4.784844 4.384666 7.098630 8.186930 6.350576 2.095538 2.661344 3.692673 2.427162 3.360998 3.545340 4.132232 3.906025 1.100716 0.000000 2.434916 4.910859 3.505981 3.637255 5.336591 4.394644 6.409129 4.725181 4.931274 5.641452 3.157506 2.253685 3.241013 3.154983 5.367226 6.463342 4.765136 2.089915 3.334324 4.191447 3.652762 2.585896 2.281894 3.556521 3.081878 1.102804 1.790544 0.000000 3.928505 6.028984 4.614208 4.094622 5.088725 3.847897 6.063856 3.754475 5.164534 6.072636 3.052670 2.070404 4.888043 4.866885 6.703560 7.762044 6.338221 2.129159 2.804544 3.809151 2.975806 2.932994 3.230236 3.926362 2.951371 1.116439 1.773424 1.810582 0.000000 2.221425 2.223491 1.239660 2.269663 4.262451 4.274831 5.182834 5.202124 3.148311 3.273347 3.175376 3.365164 3.115978 4.038134 3.119534 4.047371 3.534092 4.535100 5.801360 6.096701 6.639265 3.464120 2.541900 3.972677 3.490088 4.591284 5.538541 3.817882 4.901160 0.000000 3.580076 3.578939 4.035789 5.410292 7.368122 7.481148 8.189994 8.395843 6.134527 5.886891 6.344443 6.348106 2.439776 2.790791 2.441403 2.794627 1.210625 7.334036 8.681754 9.233029 9.098685 6.985215 5.914995 7.552641 7.462502 6.762327 7.115871 5.667593 7.311264 4.650987 0.000000 C8H16B2N5(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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.5746,-1.4103,.3077;2.8471,-.4815,-.6659;1.337,-.4321,-.5572;.9896,1.0761,-.1031;1.2446,3.2856,.1658;.0028,2.9556,.6118;1.7514,4.2441,.1235;-.7877,3.5677,1.0336;1.8225,2.1088,-.2628;2.7555,1.9343,-.6331;-.1212,1.5909,.4362;-.9195,1.0125,.6823;1.1753,-2.4741,.7077;.5861,-3.1929,1.3111;3.4605,-1.5396,-.2714;4.5636,-1.5605,-.3787;2.686,-2.7427,.3731;-3.3872,-.7297,-.1925;-4.7357,-.4472,-.264;-5.1969,-.5108,-1.2526;-5.3365,-.714,.6092;-2.5581,-.4003,-1.327;-1.5869,-.9091,-1.243;-3.0465,-.7302,-2.2555;-2.375,.6919,-1.4187;-2.7502,-.6631,1.0971;-3.3127,-1.2561,1.8345;-1.7249,-1.0636,1.0295;-2.7147,.3789,1.4963;.8828,-.5263,-1.7068;3.224,-3.7966,.629; 0.6838447 0.3943412 0.2744078 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.207578938699 -637.207578939 1 0.7535 6.302818600564e+02 -3.326881054053e+03 1.134640899698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7535 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9365 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.67D-14 1.04D-09 XBig12= 1.42D+02 2.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 1.75D+01 6.68D-01. 93 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 4.94D-01 1.05D-01. 93 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 6.93D-03 1.34D-02. 93 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 6.65D-05 1.09D-03. 93 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 6.16D-07 9.29D-05. 93 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 4.94D-09 6.41D-06. 44 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 3.59D-11 4.20D-07. 8 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 3.24D-13 5.10D-08. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 4.69D-15 8.61D-09. 1 vectors produced by pass 10 Test12= 2.67D-14 1.04D-09 XBig12= 8.93D-17 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 707 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.364 -15.058 165.577 -4.007 -9.995 107.024 166.436 -12.582 168.653 -5.465 -12.334 124.926 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 N N B C C C H H N H N H C H C H B N C H H C H H H C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 14 13 1 1 13 1 1 1 13 1 1 1 1 1 -0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00010 -0.00000 0.00001 0.00006 0.00000 0.00087 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.07934 0.19016 -0.00673 -0.00664 -0.00143 0.00029 0.00196 0.00567 0.00042 0.00247 0.00002 0.00566 0.00000 0.00000 -0.00182 0.00066 -0.00139 0.03297 -0.00217 0.11231 -0.00266 0.05229 0.01907 0.01433 0.28183 -0.02972 0.01229 0.00133 -0.00208 0.00106 0.00521 25.63354 213.77674 -30.07080 -29.69418 -1.61256 1.31490 8.74008 25.35121 0.47138 11.05195 0.10562 25.28637 0.00904 0.00063 -0.00065 0.00024 -0.00050 0.01176 -0.00077 0.04008 -0.00095 0.01866 0.00680 0.00511 0.10056 -0.01060 0.00439 0.00048 -0.00074 0.00038 0.00186 9.14668 76.28086 -10.73001 -10.59562 -0.57540 0.46919 3.11868 9.04594 0.16820 3.94361 0.03769 9.02281 0.00323 0.00022 -0.00061 0.00022 -0.00046 0.01100 -0.00072 0.03746 -0.00089 0.01744 0.00636 0.00478 0.09401 -0.00991 0.00410 0.00044 -0.00069 0.00035 0.00174 8.55043 71.30824 -10.03054 -9.90491 -0.53789 0.43860 2.91538 8.45625 0.15723 3.68653 0.03523 8.43463 0.00302 0.00021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.002177 0.000783 0.001626 0.001588 0.000555 0.000801 0.000305 0.000268 0.000803 0.000615 0.002408 0.003650 0.001106 0.000816 0.000591 0.000399 0.000623 -0.317613 -0.419995 -0.036173 -0.022225 0.005901 0.007379 -0.002338 0.004305 0.002027 -0.004324 0.005397 0.001464 0.001611 0.000377 -0.001018 -0.000412 -0.000794 -0.000710 -0.000056 0.000037 0.000029 0.000513 -0.000315 -0.000258 -0.000951 -0.001574 -0.000434 -0.000230 -0.000281 -0.000192 -0.000251 0.635372 0.816116 -0.002849 0.001514 -0.014060 -0.004915 -0.006191 -0.003231 -0.013098 -0.004622 -0.004487 -0.005454 -0.000895 -0.000125 -0.001159 -0.000371 -0.000832 -0.000877 -0.000499 -0.000838 -0.000334 -0.000781 -0.000488 -0.000357 -0.001457 -0.002077 -0.000672 -0.000586 -0.000310 -0.000207 -0.000372 -0.317759 -0.396121 0.039022 0.020711 0.008159 -0.002464 0.008529 -0.001074 0.011071 0.008946 -0.000910 0.003991 -0.000717 -0.000252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.000752 -0.000033 -0.000014 0.000642 0.000683 0.001201 0.000480 0.001277 0.000533 0.000309 0.001753 0.002589 -0.000696 -0.000889 -0.000134 -0.000081 -0.000323 -0.070971 0.001022 0.002288 0.013902 -0.001646 -0.001132 -0.001238 0.004967 -0.004619 -0.002552 -0.002387 0.002520 -0.000074 -0.000286 0.000315 -0.000098 -0.000158 0.000010 0.000068 0.000311 0.000034 0.000381 -0.000022 -0.000061 0.000637 0.001324 0.000319 0.000524 -0.000009 -0.000012 0.000094 -0.006844 -0.000535 0.042503 -0.049645 -0.013899 -0.007669 -0.008017 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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) 0 2-A -637.2075789 0.753533 0. 0.750008 3.562E-9 1.992E-6 0.2530791 0.269829 -636.9377499 -636.9368057 -637.0021184 -4.5636677,5.2284435,-0.6647758,-8.2571906,1.3205068,-0.940509 C01 [X(C8H16B2N5)] 0.5804219 -2.3111928 -0.1203535 -0.7019827 -0.1824248 0.0006897 0.0885782 -0.4690275 0.016526 -0.3544174 -0.1449924 -0.3435139 -0.5748662 0.1968014 -0.3008666 -0.080534 -0.5302736 -0.0583719 -0.0172927 -0.0109254 -0.3408418 0.5315872 0.0336493 0.1161255 0.0384192 0.7248002 -0.1066609 0.1907921 -0.001031 0.294973 0.3991507 -0.0177633 0.0585679 0.0430279 0.4332235 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-0.0523722 0.1691898 -0.1635973 -0.2121466 -0.2029023 0.3590122 0.0729689 -0.4417029 0.0476933 0.4189824 -0.0361499 0.046253 -0.106773 0.0713997 0.0389091 0.0346739 -0.007424 0.0287284 -0.0811273 0.1695003 0.0594006 0.0700579 0.0093069 0.0495227 -0.0141169 0.0701004 0.0088254 0.0546126 -0.0673787 0.0556535 0.068372 0.2694644 -0.2372792 -0.1127903 0.0901874 0.0415195 -0.0471575 -0.1693009 -0.0254423 0.0899175 -0.0018554 -0.2508941 -0.0015815 0.1037443 0.0334031 -0.2501207 -0.1451084 -0.0896803 0.0747683 -0.0911267 -0.3736782 0.0713867 0.0809279 0.1020089 -0.1984574 163.3812965|17.5455594|165.5626193|7.526189|-19.3001219|114.0209158 0.000005344 -0.000001612 0.000003273 0.000003671 -0.000001755 -0.000001909 -0.000004680 -0.000001575 0.000002321 -0.000004088 0.000001542 -0.000001600 -0.000000360 0.000000019 -0.000002313 0.000000068 -0.000002572 -0.000000685 -0.000001152 -0.000001335 -0.000001451 -0.000001046 -0.000000004 -0.000001487 -0.000000448 -0.000003377 0.000000602 0.000000167 0.000000960 -0.000000037 0.000001411 -0.000004430 -0.000002599 -0.000001486 0.000001994 -0.000000241 -0.000002014 0.000002345 0.000003375 0.000001603 -0.000000080 0.000000293 0.000000329 -0.000000501 0.000002931 0.000000631 -0.000000687 0.000000967 -0.000000258 -0.000000085 0.000001085 -0.000002658 0.000000911 0.000000864 0.000002792 -0.000000402 -0.000000888 -0.000000818 0.000000833 -0.000000274 -0.000000746 0.000001753 -0.000000372 0.000003941 0.000000733 0.000003740 -0.000001772 -0.000001006 -0.000001257 -0.000000186 0.000000038 -0.000000259 -0.000001680 0.000000247 -0.000001001 0.000002270 -0.000004350 -0.000001423 0.000001035 0.000004320 -0.000000622 -0.000000490 0.000002100 -0.000000842 -0.000002855 0.000002905 0.000000090 0.000001690 0.000003181 -0.000001666 0.000001785 -0.000000110 0.000001384 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.3356,1.4372,-.5069;2.6398,1.1776,.7574;1.1791,.8162,.5837;1.1495,-.7902,.4417;1.8186,-2.9171,.6602;.5834,-2.9288,.0908;2.4826,-3.7316,.9305;-.0434,-3.7537,-.2321;2.1355,-1.5895,.8593;2.9849,-1.1679,1.232;.2021,-1.6067,-.033;-.6611,-1.2543,-.4369;.7703,2.4963,-1.0915;.1193,2.9533,-1.863;3.0874,2.2349,.1801;4.1546,2.4898,.3374;2.172,3.1132,-.7437;-3.4694,.1152,-.0795;-4.7466,-.4033,-.0196;-5.2994,-.2355,.908;-5.3037,-.4363,-.9594;-2.7011,.184,1.1403;-1.833,.8442,1.0009;-3.3228,.5904,1.9515;-2.3349,-.8119,1.4705;-2.7166,-.081,-1.2911;-3.3068,.2337,-2.1653;-1.7898,.5157,-1.2568;-2.4593,-1.1544,-1.4583;.613,1.0466,1.6622;2.534,4.1793,-1.1887; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H16B2N5)] 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.3356,1.4372,-.5069;2.6398,1.1776,.7574;1.1791,.8162,.5837;1.1495,-.7902,.4417;1.8186,-2.9171,.6602;.5834,-2.9288,.0908;2.4826,-3.7316,.9305;-.0434,-3.7537,-.2321;2.1355,-1.5895,.8593;2.9849,-1.1679,1.232;.2021,-1.6067,-.033;-.6611,-1.2543,-.4369;.7703,2.4963,-1.0915;.1193,2.9533,-1.863;3.0874,2.2349,.1801;4.1546,2.4898,.3374;2.172,3.1132,-.7437;-3.4694,.1152,-.0795;-4.7466,-.4033,-.0196;-5.2994,-.2355,.908;-5.3037,-.4363,-.9594;-2.7011,.184,1.1403;-1.833,.8442,1.0009;-3.3228,.5904,1.9515;-2.3349,-.8119,1.4705;-2.7166,-.081,-1.2911;-3.3068,.2337,-2.1653;-1.7898,.5157,-1.2568;-2.4593,-1.1544,-1.4583;.613,1.0466,1.6622;2.534,4.1793,-1.1887; chk=15_p_TMA_neutro.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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 14 12 1 1 12 1 1 1 12 1 1 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 2 0 1 1 0 1 1 1 0 1 1 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_p_TMA_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 780 A 689 A 689 1037 780 55 54 924.7716908761 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0209755156 0.000000 2.641054 0.000000 1.512091 1.514784 0.000000 2.554099 2.488573 1.612953 0.000000 4.745608 4.177352 3.788456 2.240331 0.000000 4.413670 4.640651 3.823998 2.239909 1.360121 0.000000 5.778538 4.914723 4.743607 3.266155 1.085068 2.226292 0.000000 5.211895 5.700524 4.800390 3.264822 2.227776 1.085153 2.780795 0.000000 3.777132 2.814531 2.603498 1.336213 1.379320 2.189323 2.171166 3.259165 0.000000 4.102261 2.417741 2.760041 2.033689 2.178763 3.189078 2.629780 4.242686 1.018913 0.000000 3.083465 3.784165 2.684321 1.337794 2.193332 1.381544 3.262542 2.170065 2.129464 3.088198 0.000000 2.870990 4.270471 2.952150 2.065360 3.180780 2.152045 4.229610 2.582669 3.100567 4.010756 1.016080 0.000000 1.285482 2.941525 2.407511 3.646343 5.785539 5.555638 6.768114 6.361062 4.728993 4.871281 4.275331 4.067542 0.000000 2.045591 4.046319 3.417108 4.515184 6.611780 6.215490 7.620802 6.904328 5.666837 5.897009 4.914238 4.510763 1.108092 0.000000 2.946275 1.285132 2.411915 3.602130 5.327622 5.739511 6.043833 6.770137 3.999214 3.563147 4.809247 5.158190 2.655961 3.674207 0.000000 4.050407 2.047680 3.422811 4.449767 5.898810 6.494305 6.469400 7.545118 4.581512 3.943004 5.704548 6.148971 3.673638 4.619593 1.108491 0.000000 2.497527 2.493717 2.832688 4.205651 6.201642 6.302885 7.053403 7.233529 4.968544 4.784520 5.163709 5.215025 1.570500 2.343567 1.569244 2.342648 0.000000 4.050754 6.257127 4.747575 4.735535 6.140392 5.071498 7.158468 5.169981 5.933116 6.709977 4.055449 3.144795 4.966782 4.910668 6.895804 7.996165 6.423031 0.000000 5.427085 7.593517 6.079816 5.926696 7.062754 5.899078 8.015047 5.778414 7.038617 7.869325 5.092862 4.193951 6.323922 6.192014 8.268652 9.366361 7.794676 1.379673 0.000000 6.045959 8.065440 6.571317 6.489479 7.610400 6.521438 8.531271 6.426730 7.557350 8.342900 5.747335 4.935636 6.949966 6.870899 8.773348 9.855580 8.352535 2.108783 1.092786 0.000000 5.959615 8.285657 6.780610 6.613040 7.713940 6.478751 8.663582 6.261405 7.744644 8.604568 5.704549 4.742999 6.746212 6.458718 8.879453 9.985222 8.278459 2.107888 1.093022 1.878096 0.000000 3.675020 5.446080 3.970583 4.032899 5.502278 4.645333 6.499740 4.944917 5.159186 5.845230 3.607194 2.952644 4.730590 4.964247 6.215743 7.277585 5.989797 1.443182 2.423640 2.642175 3.401024 0.000000 2.707009 4.491823 3.040937 3.446615 5.253351 4.571991 6.290251 5.085635 4.657468 5.226266 3.349270 2.800824 3.726159 4.057248 5.178593 6.244982 4.922594 2.092010 3.329654 3.631909 4.186706 1.099579 0.000000 4.488276 6.109274 4.710451 4.917961 6.356360 5.577176 7.309160 5.864562 5.978077 6.587528 4.603244 4.023908 5.444734 5.655202 6.850735 7.881928 6.619777 2.090932 2.626733 2.382910 3.667613 1.099809 1.785367 0.000000 4.012477 5.405003 3.973013 3.633106 4.726479 3.860199 5.658972 4.099243 4.578460 5.336968 3.054222 2.575947 5.210559 5.595693 6.352092 7.368772 6.373477 2.132842 2.864220 3.072023 3.854832 1.111285 1.793100 1.781474 0.000000 3.497960 5.871236 4.415422 4.295583 5.693742 4.572729 6.730068 4.664328 5.517455 6.328823 3.525499 2.516199 4.340583 4.192396 6.419799 7.514968 5.865267 1.439889 2.416878 3.395695 2.632421 2.445847 2.624871 3.366373 2.882085 0.000000 4.179168 6.692889 5.293289 5.263355 6.646802 5.497742 7.669692 5.503266 6.487692 7.286337 4.499517 3.492979 4.784844 4.384666 7.098630 8.186930 6.350576 2.095538 2.661344 3.692673 2.427162 3.360998 3.545340 4.132232 3.906025 1.100716 0.000000 2.434916 4.910859 3.505981 3.637255 5.336591 4.394644 6.409129 4.725181 4.931274 5.641452 3.157506 2.253685 3.241013 3.154983 5.367226 6.463342 4.765136 2.089915 3.334324 4.191447 3.652762 2.585896 2.281894 3.556521 3.081878 1.102804 1.790544 0.000000 3.928505 6.028984 4.614208 4.094622 5.088725 3.847897 6.063856 3.754475 5.164534 6.072636 3.052670 2.070404 4.888043 4.866885 6.703560 7.762044 6.338221 2.129159 2.804544 3.809151 2.975806 2.932994 3.230236 3.926362 2.951371 1.116439 1.773424 1.810582 0.000000 2.221425 2.223491 1.239660 2.269663 4.262451 4.274831 5.182834 5.202124 3.148311 3.273347 3.175376 3.365164 3.115978 4.038134 3.119534 4.047371 3.534092 4.535100 5.801360 6.096701 6.639265 3.464120 2.541900 3.972677 3.490088 4.591284 5.538541 3.817882 4.901160 0.000000 3.580076 3.578939 4.035789 5.410292 7.368122 7.481148 8.189994 8.395843 6.134527 5.886891 6.344443 6.348106 2.439776 2.790791 2.441403 2.794627 1.210625 7.334036 8.681754 9.233029 9.098685 6.985215 5.914995 7.552641 7.462502 6.762327 7.115871 5.667593 7.311264 4.650987 0.000000 C8H16B2N5(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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;19,22,26,18/E:(1,2)(3,4)(8,9)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;1.3/rA:31nN2N2B4C3C3C3HHNHNHC3HC3HBNC3HHCHHHCHHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;;s18;s19;s19;s18;s22;s22;s22;s18;s26;s26;s26;s3;s17;/rC:.5746,-1.4103,.3077;2.8471,-.4815,-.6659;1.337,-.4321,-.5572;.9896,1.0761,-.1031;1.2446,3.2856,.1658;.0028,2.9556,.6118;1.7514,4.2441,.1235;-.7877,3.5677,1.0336;1.8225,2.1088,-.2628;2.7555,1.9343,-.6331;-.1212,1.5909,.4362;-.9195,1.0125,.6823;1.1753,-2.4741,.7077;.5861,-3.1929,1.3111;3.4605,-1.5396,-.2714;4.5636,-1.5605,-.3787;2.686,-2.7427,.3731;-3.3872,-.7297,-.1925;-4.7357,-.4472,-.264;-5.1969,-.5108,-1.2526;-5.3365,-.714,.6092;-2.5581,-.4003,-1.327;-1.5869,-.9091,-1.243;-3.0465,-.7302,-2.2555;-2.375,.6919,-1.4187;-2.7502,-.6631,1.0971;-3.3127,-1.2561,1.8345;-1.7249,-1.0636,1.0295;-2.7147,.3789,1.4963;.8828,-.5263,-1.7068;3.224,-3.7966,.629; 0.6838447 0.3943412 0.2744078 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= 769 769 769 769 769 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.564278621789 -637.728733865740 -0.164455243950 -637.899388282614 -0.170654416875 -637.899666555585 -0.000278272970 -637.899721408217 -0.000054852632 -637.899733858715 -0.000012450498 -637.899735298419 -0.000001439704 -637.899735876301 -0.000000577882 -637.899736028355 -0.000000152055 -637.899736055744 -0.000000027389 -637.899736061932 -0.000000006187 -637.899736062680 -0.000000000748 -637.899736062799 -0.000000000119 -637.899736062793 0.000000000006 -637.899736062822 -0.000000000029 -637.899736063 15 0.7545 6.344018232739e+02 -3.332253051165e+03 1.135200776467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571630370 LenY= 1571021190 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7545 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 N N B C C C H H N H N H C H C H B N C H H C H H H C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 14 13 1 1 13 1 1 1 13 1 1 1 1 1 -0.00003 0.00000 0.00000 0.00002 -0.00000 0.00009 -0.00000 0.00000 0.00006 0.00000 0.00070 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.03916 0.08985 -0.00619 -0.00612 0.00083 0.00028 0.00183 0.00596 0.00245 0.00238 0.00000 0.00593 -0.00000 0.00000 -0.01102 0.00041 0.00160 0.02372 -0.00342 0.10606 -0.00166 0.01351 0.01869 0.01976 0.22720 -0.04516 0.01042 0.00290 -0.00161 0.00114 0.00312 12.65309 101.00402 -27.67458 -27.37595 0.93324 1.27050 8.20154 26.65974 2.75909 10.62234 0.00974 26.52548 -0.00139 0.00062 -0.00393 0.00015 0.00057 0.00846 -0.00122 0.03785 -0.00059 0.00482 0.00667 0.00705 0.08107 -0.01611 0.00372 0.00103 -0.00058 0.00041 0.00111 4.51494 36.04075 -9.87498 -9.76842 0.33300 0.45335 2.92651 9.51286 0.98451 3.79032 0.00347 9.46495 -0.00050 0.00022 -0.00367 0.00014 0.00053 0.00791 -0.00114 0.03538 -0.00055 0.00451 0.00623 0.00659 0.07579 -0.01506 0.00347 0.00097 -0.00054 0.00038 0.00104 4.22062 33.69131 -9.23125 -9.13163 0.31129 0.42379 2.73574 8.89273 0.92033 3.54323 0.00325 8.84795 -0.00046 0.00021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 0.002138 0.000782 0.001626 0.001594 0.000558 0.000810 0.000306 0.000280 0.000791 0.000615 0.002430 0.003605 0.001113 0.000817 0.000591 0.000398 0.000622 -0.340542 -0.429421 -0.037058 -0.023505 0.005621 0.007389 -0.002364 0.004457 0.001921 -0.004253 0.005362 0.001836 0.001608 0.000376 -0.000992 -0.000408 -0.000788 -0.000698 -0.000056 0.000034 0.000028 0.000504 -0.000331 -0.000258 -0.000973 -0.001527 -0.000439 -0.000232 -0.000280 -0.000192 -0.000251 0.682289 0.836359 0.000960 0.004059 -0.014524 -0.004977 -0.006184 -0.003668 -0.013638 -0.004684 -0.004493 -0.005849 -0.000891 -0.000125 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0.000006 0.000038 0.000047 0.000244 0.000026 0.000450 -0.000026 -0.000019 0.000219 0.000741 -0.000109 -0.000296 -0.000004 0.000002 -0.000028 0.103814 0.136949 0.004132 -0.008619 -0.001785 0.000907 0.000944 -0.004402 -0.006483 -0.004817 -0.001437 0.003988 0.000005 -0.000032 -0.2032 -0.532 0.822 0.1205 0.8195 0.5602 0.9717 -0.2129 0.1024 -0.0012 -0.0011 0.0023 -0.047 -0.043 0.09 -0.017 -0.015 0.032 -0.016 -0.014 0.03 1 N 14 0.0462 0.9612 0.2719 0.0719 -0.2747 0.9589 0.9963 -0.0248 -0.0818 -4.0E-4 -4.0E-4 8.0E-4 -0.016 -0.015 0.031 -0.006 -0.005 0.011 -0.005 -0.005 0.01 2 N 14 0.0652 -0.0839 0.9943 0.0091 0.9965 0.0835 0.9978 -0.0036 -0.0658 -8.0E-4 -8.0E-4 0.0016 -0.145 -0.135 0.28 -0.052 -0.048 0.1 -0.048 -0.045 0.093 3 B 11 0.1362 -0.5322 0.8356 -0.2112 0.8085 0.5494 0.9679 0.2513 0.0023 -9.0E-4 -8.0E-4 0.0018 -0.124 -0.113 0.236 -0.044 -0.04 0.084 -0.041 -0.038 0.079 4 C 13 0.2038 -0.3992 0.8939 -0.5051 0.7393 0.4453 0.8387 0.5423 0.051 -5.0E-4 -5.0E-4 0.001 -0.068 -0.066 0.135 -0.024 -0.024 0.048 -0.023 -0.022 0.045 5 C 13 0.0237 -0.279 0.96 -0.598 0.7656 0.2372 0.8011 0.5797 0.1487 -9.0E-4 -8.0E-4 0.0017 -0.122 -0.108 0.229 -0.043 -0.038 0.082 -0.041 -0.036 0.077 6 C 13 0.0073 -0.0796 0.9968 -0.6014 0.796 0.0679 0.7989 0.6 0.0421 -3.0E-4 -3.0E-4 7.0E-4 -0.179 -0.177 0.356 -0.064 -0.063 0.127 -0.06 -0.059 0.119 7 H 1 0.1997 -0.4495 0.8707 0.7272 -0.5275 -0.4392 0.6567 0.7209 0.2216 -9.0E-4 -9.0E-4 0.0018 -0.496 -0.461 0.957 -0.177 -0.165 0.342 -0.165 -0.154 0.319 8 H 1 -0.3573 0.9064 0.2254 0.0965 -0.2042 0.9742 0.929 0.3699 -0.0145 -5.0E-4 -5.0E-4 0.001 -0.021 -0.018 0.039 -0.008 -0.006 0.014 -0.007 -0.006 0.013 9 N 14 0.0561 0.0213 0.9982 -0.3021 0.9533 -0.0034 0.9516 0.3013 -0.0599 -4.0E-4 -4.0E-4 7.0E-4 -0.193 -0.19 0.382 -0.069 -0.068 0.136 -0.064 -0.063 0.127 10 H 1 -0.408 0.878 0.2502 -0.0274 -0.2857 0.9579 0.9126 0.3839 0.1406 -0.0017 -0.0015 0.0033 -0.066 -0.059 0.126 -0.024 -0.021 0.045 -0.022 -0.02 0.042 11 N 14 -0.2482 0.8436 -0.4762 -0.3557 0.3779 0.8548 0.901 0.3815 0.2063 -0.0027 -0.0023 0.005 -1.446 -1.224 2.669 -0.516 -0.437 0.952 -0.482 -0.408 0.89 12 H 1 -0.2819 -0.3306 0.9007 0.264 0.8758 0.4041 0.9224 -0.3517 0.1596 -7.0E-4 -7.0E-4 0.0014 -0.099 -0.094 0.192 -0.035 -0.033 0.069 -0.033 -0.031 0.064 13 C 13 -0.3585 -0.0826 0.9299 0.4195 0.8756 0.2394 0.834 -0.4759 0.2792 -8.0E-4 -7.0E-4 0.0015 -0.407 -0.394 0.802 -0.145 -0.141 0.286 -0.136 -0.132 0.267 14 H 1 0.0669 0.3977 0.9151 0.1321 0.9055 -0.4032 0.989 -0.1479 -0.008 -3.0E-4 -3.0E-4 6.0E-4 -0.042 -0.04 0.082 -0.015 -0.014 0.029 -0.014 -0.013 0.027 15 C 13 0.0135 -0.0422 0.999 0.1343 0.9901 0.04 0.9908 -0.1336 -0.019 -2.0E-4 -2.0E-4 4.0E-4 -0.11 -0.108 0.219 -0.039 -0.039 0.078 -0.037 -0.036 0.073 16 H 1 -0.1216 -0.0928 0.9882 0.3004 0.9455 0.1257 0.946 -0.3122 0.0871 -4.0E-4 -4.0E-4 7.0E-4 -0.065 -0.061 0.126 -0.023 -0.022 0.045 -0.022 -0.02 0.042 17 B 11 -0.068 -0.1048 0.9922 0.9948 0.0689 0.0754 -0.0762 0.9921 0.0995 -0.3522 -0.3466 0.6988 -13.583 -13.367 26.951 -4.847 -4.77 9.617 -4.531 -4.459 8.99 18 N 14 0.9978 -0.0036 0.0659 -0.0659 -0.1082 0.9919 -0.0036 0.9941 0.1082 -0.4295 -0.4218 0.8513 -57.631 -56.603 114.234 -20.564 -20.197 40.761 -19.224 -18.881 38.104 19 C 13 0.912 0.0047 -0.4101 -0.0377 0.9967 -0.0723 0.4084 0.0814 0.9092 -0.0556 6.0E-4 0.055 -29.656 0.321 29.335 -10.582 0.115 10.467 -9.892 0.107 9.785 20 H 1 0.8412 -0.0985 0.5317 -0.0633 0.9586 0.2778 -0.537 -0.2673 0.8001 -0.0556 7.0E-4 0.0548 -29.65 0.395 29.255 -10.58 0.141 10.439 -9.89 0.132 9.758 21 H 1 0.2074 0.96 0.1883 0.7189 -0.2801 0.6361 -0.6634 -0.0034 0.7482 -0.0153 -0.0058 0.021 -2.049 -0.775 2.824 -0.731 -0.276 1.008 -0.683 -0.258 0.942 22 C 13 0.4668 -0.1443 0.8725 0.145 0.9857 0.0854 0.8724 -0.0867 -0.4811 -0.0067 -0.0051 0.0118 -3.573 -2.705 6.278 -1.275 -0.965 2.24 -1.192 -0.902 2.094 23 H 1 0.6744 0.677 0.2947 -0.5755 0.732 -0.3648 -0.4627 0.0764 0.8832 -0.0071 -0.0056 0.0127 -3.781 -2.997 6.778 -1.349 -1.07 2.419 -1.261 -1.0 2.261 24 H 1 0.0665 0.7717 0.6324 0.6584 -0.5102 0.5533 0.7497 0.3796 -0.5421 -0.0069 -0.0048 0.0117 -3.67 -2.581 6.251 -1.31 -0.921 2.23 -1.224 -0.861 2.085 25 H 1 0.1459 0.975 0.1675 0.8242 -0.0262 -0.5657 0.5472 -0.2206 0.8074 -0.0155 -0.0063 0.0217 -2.074 -0.84 2.913 -0.74 -0.3 1.04 -0.692 -0.28 0.972 26 C 13 0.7165 0.6965 -0.0393 -0.6098 0.6527 0.4497 0.3389 -0.2982 0.8923 -0.0071 -0.0056 0.0127 -3.769 -2.984 6.754 -1.345 -1.065 2.41 -1.257 -0.995 2.253 27 H 1 -0.5831 -0.1003 0.8062 0.0792 0.9806 0.1793 0.8086 -0.1684 0.5638 -0.0069 -0.0049 0.0118 -3.668 -2.641 6.309 -1.309 -0.942 2.251 -1.223 -0.881 2.104 28 H 1 0.1478 0.8944 -0.4222 0.7615 -0.3753 -0.5284 0.6311 0.2434 0.7366 -0.0073 -0.0051 0.0124 -3.914 -2.717 6.631 -1.397 -0.97 2.366 -1.306 -0.906 2.212 29 H 1 0.2904 0.2104 0.9335 -0.0393 0.9773 -0.2081 0.9561 -0.0237 -0.2921 -0.001 -9.0E-4 0.0018 -0.512 -0.475 0.986 -0.183 -0.169 0.352 -0.171 -0.158 0.329 30 H 1 PT4889.800S Mon Oct 7 14:02:01 2024 -14.52709 -14.52403 -14.45323 -14.40014 -14.40000 -10.37359 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1.89616 1.90335 1.92793 1.93280 1.93986 1.94825 1.96667 1.97141 1.98100 1.99316 2.00769 2.02867 2.03577 2.05167 2.06127 2.07269 2.08294 2.09249 2.10946 2.12356 2.13493 2.15623 2.16367 2.18056 2.20596 2.22463 2.23148 2.24602 2.25528 2.26676 2.27890 2.28915 2.30981 2.32146 2.32785 2.33951 2.35703 2.36242 2.38462 2.40211 2.41406 2.42925 2.43456 2.45180 2.47264 2.47994 2.49555 2.51122 2.52465 2.53435 2.55539 2.57085 2.58161 2.59113 2.60236 2.60300 2.63642 2.64480 2.65890 2.67975 2.68082 2.68464 2.70903 2.71590 2.72587 2.72917 2.74449 2.74975 2.75427 2.75802 2.77121 2.78215 2.79289 2.82081 2.83225 2.85385 2.86641 2.87173 2.88645 2.89067 2.90955 2.91364 2.92639 2.94500 2.94662 2.95895 2.96858 2.97279 2.99135 2.99569 2.99701 3.00609 3.02639 3.03877 3.04104 3.04908 3.05664 3.06250 3.06603 3.08150 3.08648 3.09637 3.09916 3.11349 3.11658 3.12926 3.13600 3.15663 3.16248 3.16553 3.18027 3.18767 3.19231 3.19779 3.20060 3.20853 3.21169 3.21545 3.22188 3.23687 3.24931 3.26530 3.26956 3.28001 3.28556 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15.67799 16.09446 22.98084 23.29291 23.39404 23.42990 23.49792 23.63797 23.65824 23.74920 32.60473 32.66084 33.01460 33.02053 33.08433 2-A. 0.2835 5.5451 1.5811 5.7731 -100.6499 -79.7804 -92.0228 8.0202 -0.2515 1.1971 -9.8322 11.0373 -1.2051 8.0202 -0.2515 1.1971 26.3440 91.0441 2.1433 16.4315 24.7446 7.4670 -20.2982 2.8564 5.6237 -4.1440 -3688.7827 -1722.8388 -387.6929 160.4073 -6.1924 154.5222 39.0782 11.1154 1.5072 -888.2952 -616.2530 -381.8535 -9.4771 -39.1070 24.6201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-637.8997361 S2=0.754473 S2-1=0. 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