Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 64 65 332 (5D, 7F) def2SVP 96 96 C1[X(C13H16BN2O2)] C1[X(C13H16BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 226.96229999999997 0 2 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:1.7124,1.5017,.4041;3.2709,2.4785,-.8851;2.1531,3.248,-.9476;4.2384,2.5936,-1.3629;1.9496,4.168,-1.4859;1.2171,2.6223,-.1505;2.9705,1.4214,-.0507;.9354,.5417,1.4459;.9211,1.1759,2.5034;-.5786,.2946,.9175;-1.6782,.4104,1.7831;-.8609,-.0675,-.412;-2.9839,.1789,1.3563;-1.5028,.6889,2.8258;-2.1587,-.3009,-.8589;-.0378,-.1816,-1.1259;-3.2283,-.1747,.0288;1.7849,-.8735,1.7231;2.765,-.6287,2.1614;1.1864,-1.3852,2.4949;1.9277,-1.7473,.5546;1.0715,-2.3256,.1986;3.5683,.6082,.1483;.2602,2.9188,.0046;3.112,-1.9318,-.2425;3.2369,-2.701,-1.1719;4.1672,-1.1265,.1442;5.3927,-1.3621,-.5274;5.7201,-2.4018,-.3864;5.2991,-1.1756,-1.6078;6.1259,-.6778,-.083;-2.3428,-.5891,-1.8958;-3.8172,.2713,2.0559;-4.2294,-.3482,-.3066; /usr/local/CompChem/Gaussian/g16/g16 Output=47_COOMe_p.log chk=47_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 12 1 1 12 1 1 1 12 16 16 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 1.3449 1.3402 1.6158 1.3584 1.0852 1.3799 1.0851 1.3795 1.0137 1.0287 1.2332 1.6225 1.6737 1.4042 1.4065 1.3931 1.0935 1.3924 1.0956 1.3954 1.092 1.3956 1.0918 1.07 1.1012 1.1025 1.466 1.0929 1.4395 1.2128 1.3825 1.4172 1.0991 1.1003 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 104.8186 125.7226 129.3905 130.7911 106.4187 122.7895 131.096 105.9521 122.9513 111.4878 121.8886 126.602 111.3224 121.8208 126.5909 104.6501 109.2225 111.4148 110.2877 107.3791 113.5053 121.1575 122.2952 116.5375 122.0966 118.9005 119.0027 122.2525 119.4726 118.2724 119.8516 120.3215 119.8268 119.6678 120.4156 119.9149 119.5931 120.2034 120.2034 109.2469 103.46 114.9196 107.9231 111.2915 109.5254 119.915 126.7221 113.3519 126.1814 113.4763 120.3422 115.5073 110.7312 111.3184 106.3999 108.1559 109.8161 110.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 8 8 19 19 20 20 18 18 22 22 21 26 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 21 21 21 21 25 25 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 27 27 28 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 22 25 22 25 22 25 26 27 26 27 28 28 29 30 31 -0.1034 178.3123 177.1213 -4.463 -0.0282 -174.4714 -177.1127 8.4441 -73.2127 44.8668 171.0561 103.3149 -138.6056 -12.4163 -0.2302 179.4825 -179.9123 -0.1996 0.1476 174.2659 -179.566 -5.4478 0.1947 -178.1296 179.9367 1.6124 -133.352 47.8269 -18.8668 162.3121 101.6665 -77.1546 61.1702 175.9247 -64.7254 -52.8724 61.8822 -178.7679 -175.0345 -60.28 59.07 -178.8126 1.0491 0.0735 179.9352 178.9092 -0.5002 0.0369 -179.3726 -0.2752 179.6229 179.8632 -0.2386 0.0553 -179.4666 179.4715 -0.0504 0.3629 -179.6371 -179.5357 0.4643 -0.2557 179.7443 179.2686 -0.7314 -74.1804 104.5267 160.988 -20.3048 41.7371 -139.5557 176.5478 -3.3536 -4.6727 175.4258 174.2496 -5.6583 -58.5631 61.7919 -177.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 350 A 332 A 562 350 1264.1933072527 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00259 0.00631 0.01154 0.01294 0.01461 0.01474 0.01546 0.01916 0.01971 0.02027 0.02053 0.02100 0.02110 0.02143 0.02153 0.02164 0.02167 0.02171 0.02242 0.02288 0.02434 0.03129 0.03577 0.04178 0.04993 0.05406 0.05798 0.06852 0.07848 0.09484 0.10186 0.10598 0.13639 0.14668 0.15965 0.15983 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16012 0.16047 0.16122 0.16237 0.18497 0.19178 0.20882 0.21999 0.22032 0.22226 0.22314 0.22404 0.22750 0.23109 0.23562 0.23634 0.24204 0.25002 0.25091 0.25346 0.33139 0.33395 0.33630 0.33772 0.34026 0.34167 0.34375 0.34488 0.34530 0.34602 0.34608 0.35380 0.35382 0.35995 0.37593 0.41416 0.41784 0.42465 0.42944 0.43394 0.44637 0.45235 0.45430 0.45742 0.46505 0.47192 0.48364 0.48510 0.50084 0.54646 0.55480 0.78008 0.99023 -2.42846803e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.54092 2.53345 3.05218 2.56721 2.05067 2.60788 2.05054 2.60666 1.91614 1.94256 2.33214 3.06478 3.16785 2.65417 2.65930 2.63777 2.06755 2.63604 2.07183 2.63486 2.06592 2.63605 2.06586 2.06487 2.08089 2.08325 2.76799 2.06511 2.71886 2.29309 2.61411 2.67649 2.07730 2.07952 2.07311 1.82932 2.19135 2.26128 2.28275 1.85716 2.14326 2.28756 1.84939 2.14622 1.94609 2.12180 2.21453 1.94281 2.12436 2.21026 1.82287 1.90476 1.94205 1.92792 1.86862 1.99011 2.11520 2.13434 2.03356 2.12917 2.07297 2.08104 2.13169 2.08317 2.06830 2.09655 2.09345 2.09318 2.09335 2.09493 2.09489 2.08203 2.10107 2.10009 1.90809 1.80143 2.00311 1.88606 1.94302 1.91407 2.09237 2.21133 1.97914 2.20365 1.98108 2.09845 2.01519 1.93350 1.94335 1.85741 1.88675 1.91639 1.92673 -0.00149 3.10082 3.09112 -0.08976 -0.00103 -3.03470 -3.09092 0.15859 -1.32358 0.73816 2.94937 1.75656 -2.46488 -0.25368 -0.00438 3.13169 -3.13989 -0.00382 0.00314 3.03029 -3.13298 -0.10582 0.00341 -3.09633 3.14004 0.04030 -2.30281 0.85323 -0.30821 2.84783 1.79688 -1.33027 1.08825 3.09234 -1.10899 -0.89349 1.11060 -3.09073 -3.03138 -1.02729 1.05456 -3.12165 0.01849 0.00630 -3.13675 3.12340 -0.01052 -0.00439 -3.13830 -0.00485 3.13892 3.13821 -0.00122 0.00100 -3.13632 3.13498 -0.00234 0.00116 -3.14094 3.14058 -0.00152 0.00071 -3.14038 3.13803 -0.00306 -1.28889 1.82270 2.81528 -0.35631 0.72892 -2.44267 3.08675 -0.05244 -0.08318 3.06082 3.04336 -0.09598 -1.02249 1.07784 -3.10490 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00005 0.00005 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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2.60666 1.91614 1.94253 2.33215 3.06479 3.16783 2.65417 2.65930 2.63779 2.06755 2.63606 2.07183 2.63485 2.06592 2.63604 2.06586 2.06493 2.08090 2.08325 2.76798 2.06511 2.71884 2.29309 2.61412 2.67650 2.07729 2.07952 2.07311 1.82933 2.19134 2.26130 2.28275 1.85717 2.14324 2.28757 1.84939 2.14621 1.94609 2.12182 2.21452 1.94279 2.12439 2.21024 1.82284 1.90478 1.94212 1.92790 1.86862 1.99007 2.11519 2.13436 2.03356 2.12917 2.07296 2.08105 2.13169 2.08316 2.06831 2.09655 2.09346 2.09317 2.09336 2.09493 2.09488 2.08202 2.10107 2.10010 1.90811 1.80145 2.00313 1.88605 1.94298 1.91406 2.09241 2.21125 1.97919 2.20362 1.98098 2.09858 2.01526 1.93350 1.94337 1.85740 1.88674 1.91640 1.92673 -0.00153 3.10088 3.09107 -0.08970 -0.00104 -3.03464 -3.09093 0.15866 -1.32348 0.73824 2.94945 1.75666 -2.46480 -0.25359 -0.00431 3.13166 -3.13988 -0.00391 0.00320 3.03028 -3.13297 -0.10589 0.00350 -3.09636 3.14004 0.04018 -2.30272 0.85338 -0.30815 2.84795 1.79689 -1.33019 1.08820 3.09229 -1.10903 -0.89354 1.11056 -3.09076 -3.03138 -1.02729 1.05458 -3.12159 0.01857 0.00630 -3.13673 3.12333 -0.01059 -0.00439 -3.13831 -0.00483 3.13893 3.13820 -0.00122 0.00100 -3.13633 3.13498 -0.00235 0.00114 -3.14095 3.14056 -0.00152 0.00073 -3.14037 3.13806 -0.00304 -1.28898 1.82260 2.81518 -0.35643 0.72886 -2.44274 3.08686 -0.05237 -0.08309 3.06087 3.04347 -0.09592 -1.02248 1.07786 -3.10489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.000782 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.520594e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 1.3446 1.3406 1.6151 1.3585 1.0852 1.38 1.0851 1.3794 1.014 1.028 1.2341 1.6218 1.6764 1.4045 1.4072 1.3959 1.0941 1.3949 1.0964 1.3943 1.0932 1.3949 1.0932 1.0927 1.1012 1.1024 1.4648 1.0928 1.4388 1.2134 1.3833 1.4163 1.0993 1.1004 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 104.8124 125.5554 129.562 130.7918 106.4076 122.7997 131.0674 105.9623 122.9696 111.5026 121.5704 126.8832 111.3146 121.7169 126.6386 104.4429 109.1347 111.2712 110.4614 107.064 114.0251 121.1918 122.2889 116.5145 121.9925 118.7725 119.235 122.137 119.3566 118.5049 120.1233 119.9461 119.9305 119.9404 120.0309 120.0282 119.2914 120.3822 120.3263 109.3253 103.2145 114.7697 108.0632 111.3267 109.6679 119.8842 126.6997 113.3966 126.2599 113.5074 120.2326 115.4616 110.7812 111.3458 106.4219 108.103 109.8012 110.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 8 8 19 19 20 20 18 18 22 22 21 26 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 21 21 21 21 25 25 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 27 27 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 22 25 22 25 22 25 26 27 26 27 28 28 29 30 -0.0851 177.664 177.1079 -5.143 -0.0591 -173.8756 -177.0968 9.0867 -75.8356 42.2933 168.9862 100.6436 -141.2275 -14.5346 -0.2509 179.4326 -179.9024 -0.2189 0.1798 173.6229 -179.5063 -6.0631 0.1957 -177.4067 179.9112 2.3089 -131.9414 48.8863 -17.6589 163.1687 102.9535 -76.2189 62.3519 177.1779 -63.5407 -51.1933 63.6327 -177.0858 -173.6855 -58.8595 60.422 -178.8572 1.0595 0.3609 -179.7224 178.9574 -0.6025 -0.2514 -179.8114 -0.2776 179.8467 179.806 -0.0697 0.0575 -179.6979 179.6211 -0.1343 0.0663 -179.9625 179.9421 -0.0868 0.0406 -179.9305 179.7961 -0.175 -73.8481 104.4332 161.3038 -20.4149 41.7642 -139.9545 176.8578 -3.0044 -4.7659 175.372 174.3719 -5.4994 -58.5843 61.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0258409116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:1.7124,1.5017,.4041;3.2709,2.4785,-.8851;2.1531,3.248,-.9476;4.2384,2.5936,-1.3629;1.9496,4.168,-1.4859;1.2171,2.6223,-.1505;2.9705,1.4214,-.0507;.9354,.5417,1.4459;.9211,1.1759,2.5034;-.5786,.2946,.9175;-1.6782,.4104,1.7831;-.8609,-.0675,-.412;-2.9839,.1789,1.3563;-1.5028,.689,2.8259;-2.1587,-.3009,-.8589;-.0378,-.1816,-1.1259;-3.2283,-.1748,.0288;1.7849,-.8735,1.7231;2.765,-.6287,2.1614;1.1864,-1.3852,2.4948;1.9277,-1.7473,.5546;1.0715,-2.3256,.1986;3.5683,.6082,.1483;.2602,2.9188,.0046;3.112,-1.9318,-.2425;3.2369,-2.701,-1.1719;4.1672,-1.1265,.1442;5.3927,-1.3621,-.5274;5.7201,-2.4018,-.3864;5.2991,-1.1756,-1.6078;6.1259,-.6778,-.083;-2.3428,-.5891,-1.8958;-3.8172,.2713,2.0559;-4.2295,-.3482,-.3066; 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5.382196 4.823241 4.587362 3.016607 5.458638 1.464756 2.128674 2.108974 0.000000 3.860279 5.367621 5.747153 6.035814 6.712294 4.915585 4.197533 3.124893 4.196087 3.198487 4.240775 3.035221 4.962857 4.812989 3.977250 2.717903 4.857869 2.221447 3.098050 2.484717 1.092807 0.000000 2.074382 2.157394 3.188479 2.584427 4.237259 3.108803 1.027960 2.937949 3.561469 4.249555 5.509425 4.557491 6.696732 5.729313 5.933018 3.958551 6.881521 2.810063 2.502528 3.899729 2.908507 3.859346 0.000000 2.064866 3.171303 2.147035 4.220707 2.580606 1.013976 3.095827 2.852010 3.144221 2.853823 3.581416 3.151200 4.390334 3.964767 4.044043 3.254690 4.592253 4.421656 4.857672 5.042397 4.943250 5.245016 4.033934 0.000000 3.745087 4.440793 5.282757 4.783189 6.295318 4.901107 3.354081 3.699357 4.676857 4.486443 5.740202 4.419328 6.692923 6.162899 5.594672 3.724513 6.636432 2.595079 2.755168 3.392378 1.438761 2.124370 2.618183 5.588098 0.000000 4.714558 5.154817 6.001001 5.364873 6.935960 5.737745 4.266000 4.756959 5.810703 5.307305 6.568956 4.958986 7.364558 7.108411 5.964114 4.142176 7.107017 3.717973 3.953304 4.405863 2.368052 2.591826 3.583106 6.406331 1.213449 0.000000 3.601818 3.856113 4.932943 4.020115 5.960304 4.771693 2.825425 3.863637 4.606618 5.036119 6.287173 5.203603 7.404724 6.545173 6.504217 4.527744 7.503802 2.868153 2.504969 3.806086 2.360369 3.321051 1.846099 5.610724 1.383328 2.253095 0.000000 4.748408 4.398920 5.640346 4.205858 6.572523 5.772290 3.719634 5.231934 5.945272 6.384291 7.670655 6.424443 8.758769 7.949817 7.683866 5.627442 8.770049 4.278740 3.829803 5.181319 3.649501 4.485787 2.773700 6.686470 2.367320 2.615739 1.416338 0.000000 5.643647 5.478874 6.692713 5.301469 7.638291 6.737366 4.721767 5.910237 6.630324 6.996951 8.237293 7.014888 9.286536 8.511859 8.214867 6.242188 9.281940 4.720716 4.289309 5.473103 3.962016 4.686358 3.746195 7.611844 2.653884 2.618291 2.078263 1.099259 0.000000 4.889319 4.218687 5.437262 3.904165 6.271885 5.734505 3.807335 5.590168 6.422129 6.585103 7.941529 6.413341 8.939140 8.340970 7.604758 5.493166 8.796379 4.847737 4.571633 5.812418 4.044160 4.737302 3.041449 6.654500 2.686008 2.599296 2.086052 1.100436 1.780752 0.000000 4.950577 4.346142 5.664783 4.008289 6.563661 5.922810 3.798503 5.548776 6.076018 6.869005 8.114869 7.061334 9.291262 8.281225 8.380726 6.317153 9.414369 4.705957 4.042134 5.619019 4.379213 5.323978 2.877583 6.884901 3.268321 3.689147 2.021893 1.097044 1.796918 1.804389 0.000000 5.113643 6.498227 5.970192 7.365444 6.386162 5.070364 6.008023 4.815181 5.759240 3.436678 3.870488 2.160394 3.400397 4.964550 1.093205 2.465327 2.160370 5.500812 6.533443 5.668574 5.077972 4.372822 6.420779 4.684132 5.896166 6.057360 6.891615 7.949207 8.449582 7.735619 8.718960 0.000000 5.887511 7.966392 7.275563 9.039661 7.754542 5.937117 7.196990 4.798883 4.844150 3.433096 2.160340 3.866530 1.093236 2.475940 3.399878 4.962710 2.158786 5.752889 6.655939 5.311635 6.323939 5.908993 7.648425 5.210659 7.677361 8.374079 8.362691 9.738963 10.246843 9.968356 10.239301 4.306732 0.000000 6.288577 8.066108 7.351585 9.065705 7.722110 6.196239 7.464771 5.554082 6.093173 3.932453 3.410489 3.408161 2.163132 4.306745 2.163108 4.300299 1.092681 6.409632 7.459315 6.206289 6.436518 5.747578 7.932755 5.511432 7.585396 7.962470 8.515267 9.753070 10.235288 9.734665 10.434388 2.493731 2.492421 0.000000 C13H16BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:.1953,1.3876,.4565;1.7547,2.7328,-.4412;.5464,3.3183,-.6479;2.7536,3.0503,-.7221;.2795,4.2477,-1.1403;-.3868,2.4697,-.0895;1.5071,1.557,.2374;-.5707,.2122,1.2566;-.8245,.7052,2.3591;-1.941,-.159,.4725;-3.1634,-.2675,1.1556;-1.9713,-.4052,-.9127;-4.3483,-.6089,.5015;-3.183,-.0792,2.2332;-3.148,-.7451,-1.5803;-1.0427,-.3365,-1.4913;-4.3453,-.8489,-.872;.4389,-1.0989,1.5247;1.2846,-.7846,2.156;-.1908,-1.7855,2.114;.9027,-1.7747,.3107;.2151,-2.406,-.2575;2.1925,.8273,.4706;-1.3944,2.5834,-.0972;2.2119,-1.6814,-.2785;2.6044,-2.286,-1.2547;3.0529,-.8037,.3818;4.3892,-.772,-.0865;4.8513,-1.7669,-.0147;4.4379,-.4474,-1.1368;4.9269,-.0652,.5575;-3.1312,-.934,-2.657;-5.2809,-.6863,1.0667;-5.2705,-1.1158,-1.3884; 0.6173626 0.2843733 0.2285944 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= 349 349 349 349 349 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 34 MxSgA2= 34. 1 0.7585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 1 -0.00575 -0.00010 0.00021 -0.00000 0.00001 0.00224 -0.00070 0.04873 0.00117 -0.00463 0.00134 0.00258 -0.00043 -0.00005 -0.00012 0.00026 0.00068 -0.01837 0.00321 0.01278 0.12993 -0.01057 0.00011 0.00001 -0.04829 0.07584 -0.00300 -0.00127 0.00089 0.00072 -0.00000 0.00001 0.00001 -0.00002 -6.45972 -0.11798 0.23674 -0.01221 0.05754 0.72238 -0.22483 69.89125 5.21720 -5.20674 1.50703 2.89881 -0.48712 -0.20220 -0.13600 1.16413 0.76053 -20.64649 14.36837 57.12688 146.06536 -47.25349 0.49506 0.03118 -54.28830 -45.97331 1.82117 -1.42332 3.96309 3.24026 -0.00517 0.04880 0.05231 -0.10735 -2.30499 -0.04210 0.08448 -0.00436 0.02053 0.25776 -0.08023 24.93894 1.86163 -1.85789 0.53774 1.03437 -0.17382 -0.07215 -0.04853 0.41539 0.27138 -7.36718 5.12699 20.38429 52.11975 -16.86122 0.17665 0.01113 -19.37141 -16.40442 0.64984 -0.50788 1.41413 1.15620 -0.00185 0.01741 0.01866 -0.03831 -2.15473 -0.03935 0.07897 -0.00407 0.01919 0.24096 -0.07500 23.31321 1.74027 -1.73678 0.50269 0.96694 -0.16249 -0.06745 -0.04537 0.38831 0.25369 -6.88693 4.79277 19.05548 48.72216 -15.76207 0.16513 0.01040 -18.10863 -15.33504 0.60748 -0.47477 1.32194 1.08083 -0.00173 0.01628 0.01745 -0.03581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.003336 -0.001149 -0.000848 -0.000588 -0.000597 -0.001840 -0.003170 0.007542 -0.002986 0.004997 0.001200 0.003542 0.002268 0.001791 0.002278 0.002906 0.000448 -0.022288 -0.003644 0.002527 -0.286600 0.002332 -0.001085 -0.000541 0.007287 -0.333340 -0.016125 0.003660 0.004738 0.002646 0.002289 0.000981 0.001070 0.001026 0.005921 0.002328 0.002070 0.001449 0.001082 0.003172 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0.8944 -0.0619 0.443 0.1143 0.9891 -0.0925 -0.0014 -8.0E-4 0.0021 -0.184 -0.104 0.288 -0.066 -0.037 0.103 -0.061 -0.035 0.096 3 C 13 0.6247 -0.0826 0.7765 0.6995 -0.3827 -0.6035 0.347 0.9202 -0.1813 -0.001 -8.0E-4 0.0019 -0.542 -0.453 0.996 -0.193 -0.162 0.355 -0.181 -0.151 0.332 4 H 1 0.7629 0.2242 0.6064 -0.6414 0.145 0.7534 -0.081 0.9637 -0.2544 -6.0E-4 -6.0E-4 0.0012 -0.331 -0.316 0.647 -0.118 -0.113 0.231 -0.111 -0.105 0.216 5 H 1 0.6796 0.3597 0.6393 0.712 -0.1137 -0.6929 -0.1766 0.9261 -0.3334 -0.0026 -0.0015 0.0041 -0.1 -0.059 0.159 -0.036 -0.021 0.057 -0.033 -0.02 0.053 6 N 14 0.8581 -0.1823 0.4801 -0.4498 0.1845 0.8739 0.2479 0.9658 -0.0763 -0.0044 -0.0013 0.0057 -0.171 -0.049 0.22 -0.061 -0.017 0.078 -0.057 -0.016 0.073 7 N 14 0.7623 0.6402 -0.0951 0.0555 0.0816 0.9951 -0.6449 0.7638 -0.0267 -0.0335 -0.0317 0.0652 -5.744 -5.427 11.171 -2.05 -1.936 3.986 -1.916 -1.81 3.726 8 B 11 0.7959 0.6036 -0.0474 0.4404 -0.5234 0.7295 -0.4155 0.6014 0.6824 -0.0064 -0.0027 0.0091 -3.391 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0.000059614 0.000198590 0.000026217 -0.000039538 -0.000026003 0.000017849 -0.000012355 -0.000037510 0.000042660 0.000033471 0.000000925 0.000179709 0.000052992 -0.000972430 -0.000422508 0.000416231 0.000680427 -0.015596581 -0.002991418 -0.005213086 0.015596581 0.002313151 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7585 0.7587 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 open 1 1 1 -788.990764863659 -788.990769482378 -0.000004618719 -788.990769848054 -0.000000365676 -788.990769861459 -0.000000013405 -788.990769866284 -0.000000004824 -788.990769866522 -0.000000000238 -788.990769866591 -0.000000000069 -788.990769866596 -0.000000000005 -788.990769867 8 0.7585 7.807373164705e+02 -4.360601975481e+03 1.527150693012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610210 LenY= 1572487269 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. 0.7585 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 1 -0.00582 -0.00009 0.00018 -0.00000 0.00002 0.00213 -0.00076 0.04905 0.00126 -0.00466 0.00149 0.00245 -0.00047 -0.00005 -0.00019 0.00023 0.00074 -0.01817 0.00315 0.01279 0.12920 -0.01054 0.00011 0.00001 -0.04821 0.07600 -0.00289 -0.00128 0.00089 0.00074 -0.00000 0.00002 0.00002 -0.00003 -6.54000 -0.09932 0.19905 -0.02024 0.06739 0.68837 -0.24423 70.35458 5.64409 -5.23908 1.68062 2.75369 -0.53399 -0.21961 -0.21761 1.00711 0.83069 -20.42931 14.07658 57.15228 145.24497 -47.09598 0.47416 0.02862 -54.19674 -46.07303 1.75144 -1.43472 3.98735 3.28612 -0.00556 0.07056 0.07070 -0.12299 -2.33363 -0.03544 0.07103 -0.00722 0.02405 0.24563 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0.73010 0.73974 0.74507 0.74639 0.75260 0.76124 0.76309 0.76825 0.77292 0.78824 0.79467 0.79555 0.80795 0.81342 0.81775 0.82233 0.83135 0.83725 0.84024 0.84970 0.85924 0.86825 0.88054 0.88837 0.89591 0.91269 0.92206 0.93568 0.95251 0.95436 0.97357 0.99922 1.01328 1.05317 1.05638 1.06054 1.08828 1.10662 1.11440 1.12709 1.14358 1.14607 1.16567 1.18383 1.19075 1.20842 1.21736 1.24508 1.26134 1.26979 1.28631 1.29923 1.32467 1.33307 1.35165 1.35705 1.35890 1.37076 1.38059 1.39350 1.40655 1.41426 1.42173 1.43368 1.45283 1.49815 1.51238 1.54428 1.56176 1.57176 1.58760 1.59313 1.61418 1.63935 1.66112 1.67050 1.69125 1.70329 1.71649 1.72645 1.76877 1.77827 1.78128 1.79109 1.79744 1.80214 1.81704 1.82566 1.83591 1.85314 1.85397 1.86456 1.86571 1.87054 1.88286 1.89177 1.90579 1.91324 1.91490 1.92918 1.93632 1.94106 1.95644 1.96473 1.97406 1.99254 2.00163 2.01220 2.02486 2.03112 2.03517 2.05018 2.05977 2.07268 2.08552 2.09259 2.09802 2.10956 2.12143 2.12947 2.14747 2.16036 2.18127 2.19501 2.20902 2.22320 2.23699 2.25240 2.25823 2.27214 2.28601 2.30250 2.32599 2.34073 2.35697 2.38895 2.39640 2.40071 2.41872 2.42141 2.44558 2.44782 2.45415 2.46562 2.47281 2.48191 2.52049 2.55160 2.57013 2.59114 2.60083 2.65038 2.67535 2.70221 2.71909 2.72277 2.73089 2.73799 2.74946 2.76475 2.78329 2.78617 2.80613 2.81837 2.83005 2.83453 2.83932 2.89661 2.90046 2.92759 2.94985 2.95498 2.97516 2.98609 2.99443 2.99907 3.00987 3.05968 3.07517 3.12371 3.14338 3.15784 3.18588 3.21041 3.22515 3.25854 3.28936 3.33247 3.41706 3.53281 3.61575 3.69641 3.70415 3.71790 3.75658 -19.30331 -19.22938 -14.53441 -14.52662 -10.41093 -10.38038 -10.37008 -10.36812 -10.35900 -10.30200 -10.28460 -10.28380 -10.28289 -10.28026 -10.27666 -10.26550 -10.26177 -6.79271 -1.19042 -1.16809 -1.09214 -1.02697 -0.92540 -0.89247 -0.86125 -0.81562 -0.81402 -0.79998 -0.77576 -0.74393 -0.71760 -0.68677 -0.66846 -0.66204 -0.65053 -0.61498 -0.59508 -0.58100 -0.57688 -0.57053 -0.56642 -0.55431 -0.55173 -0.53858 -0.51582 -0.51244 -0.50841 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1.01575 1.05431 1.05684 1.06148 1.09081 1.10907 1.11707 1.13032 1.14506 1.15192 1.16839 1.18609 1.19624 1.20996 1.21796 1.24636 1.26333 1.27092 1.28909 1.30001 1.32777 1.33419 1.35240 1.35848 1.36088 1.37284 1.38182 1.39485 1.40758 1.41809 1.42655 1.43911 1.45423 1.50289 1.51496 1.54617 1.56440 1.57274 1.58852 1.59400 1.61646 1.64051 1.66134 1.67180 1.69368 1.70466 1.71741 1.72797 1.77096 1.77853 1.78156 1.79188 1.79876 1.80380 1.81886 1.82667 1.83896 1.85357 1.85475 1.86487 1.86642 1.87138 1.88317 1.89614 1.90835 1.91425 1.92039 1.93203 1.93782 1.94454 1.95991 1.96804 1.97473 1.99748 2.00409 2.01503 2.02674 2.03217 2.03833 2.05061 2.06370 2.07535 2.08862 2.09408 2.10079 2.11045 2.12325 2.13118 2.14913 2.16237 2.18393 2.19739 2.21082 2.22619 2.23780 2.25324 2.25900 2.27352 2.28685 2.32015 2.33015 2.34393 2.35979 2.39371 2.39724 2.40177 2.41901 2.42274 2.44684 2.44880 2.45432 2.46621 2.47737 2.48399 2.52294 2.55283 2.57085 2.59443 2.60662 2.65128 2.67812 2.71040 2.72191 2.73090 2.73745 2.73858 2.74994 2.76939 2.78369 2.79091 2.81364 2.82214 2.83049 2.83483 2.83938 2.89886 2.90080 2.93313 2.95091 2.95681 2.97781 2.98659 2.99464 2.99993 3.01261 3.06377 3.07877 3.12529 3.14375 3.15798 3.18623 3.21443 3.22569 3.26093 3.30063 3.33255 3.41725 3.53553 3.61584 3.69725 3.70546 3.71799 3.76166 2-A. 1.01969681e+00 2.43111372e+00 -3.57629152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5918 6.1793 -0.9090 6.7622 -95.0166 -98.2743 -111.3395 6.7180 4.0639 -8.4926 6.5269 3.2692 -9.7961 6.7180 4.0639 -8.4926 92.9106 69.1209 -16.6176 5.0144 19.4946 4.6528 -0.3630 2.4906 -9.1030 -16.3825 -3858.8093 -1548.8802 -686.8873 39.7670 6.9965 -14.6526 -99.9042 17.1447 -5.0545 -1011.4245 -823.8840 -413.0356 -26.6156 22.1414 24.3284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -788.9907699 0.75854 0. 0.750043 6.77E-9 8.378E-6 6.4992879,-0.4186956,-6.0805923,3.2616488,-0.5325017,-8.0358948 C01 [X(C13H16B1N2O2)] 1.2685591 2.1982715 -0.7977182 -0.000008384 0.000009842 0.000005777 -0.000003425 -0.000001185 -0.000007831 0.000007351 0.000007667 0.000007934 0.000000529 -0.000002596 0.000001342 -0.000001677 -0.000002832 -0.000003626 -0.000002362 -0.000009227 -0.000009943 0.000022126 -0.000024704 0.000010167 0.000013351 -0.000003959 -0.000004248 0.000000156 0.000003299 0.000001560 -0.000000480 -0.000000337 -0.000002855 0.000005633 0.000000648 0.000004880 0.000008282 -0.000001034 0.000001193 -0.000007852 -0.000001457 -0.000008375 0.000001531 0.000002821 -0.000001896 -0.000015178 -0.000001426 0.000001644 0.000000301 0.000001354 0.000001036 0.000024665 0.000005666 0.000007490 -0.000011481 0.000013333 -0.000005334 0.000006793 -0.000004234 0.000002781 0.000000965 -0.000000449 0.000000788 0.000004828 -0.000007221 -0.000009928 -0.000001398 -0.000002338 0.000001752 -0.000006692 0.000014762 -0.000011419 -0.000000785 0.000003668 0.000001415 0.000023724 0.000007993 0.000009349 -0.000025350 -0.000015566 -0.000009569 -0.000017022 0.000003914 0.000016770 0.000001832 0.000006101 0.000001981 -0.000001717 -0.000000155 -0.000000128 0.000002237 -0.000002793 0.000001941 -0.000001396 0.000000421 0.000001695 0.000001076 0.000000994 0.000000199 0.000000496 0.000002514 -0.000000263 -0.000020678 -0.000003484 -0.000006279 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:1.7106,1.48,.3982;3.2679,2.4747,-.8793;2.1336,3.2166,-.9713;4.2401,2.6055,-1.3434;1.918,4.1236,-1.5266;1.1992,2.5805,-.1808;2.9783,1.4229,-.0342;.935,.5203,1.4404;.9378,1.1516,2.5008;-.5843,.2903,.9217;-1.6793,.4386,1.7887;-.878,-.0821,-.4032;-2.9919,.2219,1.3661;-1.4935,.7318,2.8263;-2.1846,-.2999,-.8405;-.058,-.214,-1.1189;-3.2502,-.1483,.0469;1.7863,-.8983,1.7101;2.7601,-.6582,2.1645;1.1755,-1.419,2.4659;1.9449,-1.7525,.5308;1.0926,-2.3226,.1528;3.5868,.6225,.1798;.2295,2.8469,-.0507;3.1382,-1.9201,-.2553;3.2765,-2.6701,-1.1991;4.1893,-1.1225,.1603;5.4206,-1.343,-.5038;5.7479,-2.3854,-.3826;5.3379,-1.1336,-1.581;6.1494,-.6682,-.038;-2.3731,-.593,-1.8767;-3.8192,.3446,2.0702;-4.2761,-.3184,-.2886; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 96 C1[X(C13H16BN2O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:1.7106,1.48,.3982;3.2679,2.4747,-.8793;2.1336,3.2166,-.9713;4.2401,2.6055,-1.3434;1.918,4.1236,-1.5266;1.1992,2.5805,-.1808;2.9783,1.4229,-.0342;.935,.5203,1.4404;.9378,1.1516,2.5008;-.5843,.2903,.9217;-1.6793,.4386,1.7887;-.878,-.0821,-.4032;-2.9919,.2219,1.3661;-1.4935,.7318,2.8263;-2.1846,-.2999,-.8405;-.058,-.214,-1.1188;-3.2502,-.1483,.0469;1.7863,-.8983,1.7101;2.7601,-.6582,2.1645;1.1755,-1.419,2.4659;1.9449,-1.7525,.5308;1.0926,-2.3226,.1528;3.5868,.6225,.1798;.2295,2.8469,-.0507;3.1382,-1.9201,-.2553;3.2765,-2.6701,-1.1991;4.1893,-1.1225,.1603;5.4206,-1.343,-.5038;5.7479,-2.3854,-.3826;5.3379,-1.1336,-1.581;6.1494,-.6682,-.038;-2.3731,-.593,-1.8767;-3.8192,.3446,2.0702;-4.2761,-.3184,-.2886; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 12 1 1 12 1 1 1 12 16 16 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 1.3446 1.3406 1.6151 1.3585 1.0852 1.38 1.0851 1.3794 1.014 1.028 1.2341 1.6218 1.6764 1.4045 1.4072 1.3959 1.0941 1.3949 1.0964 1.3943 1.0932 1.3949 1.0932 1.0927 1.1012 1.1024 1.4648 1.0928 1.4388 1.2134 1.3833 1.4163 1.0993 1.1004 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 104.8124 125.5554 129.562 130.7918 106.4076 122.7997 131.0674 105.9623 122.9696 111.5026 121.5704 126.8832 111.3146 121.7169 126.6386 104.4429 109.1347 111.2712 110.4614 107.064 114.0251 121.1918 122.2889 116.5145 121.9925 118.7725 119.235 122.137 119.3566 118.5049 120.1233 119.9461 119.9305 119.9404 120.0309 120.0282 119.2914 120.3822 120.3263 109.3253 103.2145 114.7697 108.0632 111.3267 109.6679 119.8842 126.6997 113.3966 126.2599 113.5074 120.2326 115.4616 110.7812 111.3458 106.4219 108.103 109.8012 110.3936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 8 8 19 19 20 20 18 18 22 22 21 26 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 21 21 21 21 25 25 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 27 27 28 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 22 25 22 25 22 25 26 27 26 27 28 28 29 30 31 -0.0851 177.664 177.1079 -5.143 -0.0591 -173.8756 -177.0968 9.0867 -75.8356 42.2933 168.9862 100.6436 -141.2275 -14.5346 -0.2509 179.4326 -179.9024 -0.2189 0.1798 173.6229 -179.5063 -6.0631 0.1957 -177.4067 179.9112 2.3089 -131.9414 48.8863 -17.6589 163.1687 102.9535 -76.2189 62.3519 177.1779 -63.5407 -51.1933 63.6327 -177.0858 -173.6855 -58.8595 60.422 -178.8572 1.0595 0.3609 -179.7224 178.9574 -0.6025 -0.2514 -179.8114 -0.2776 179.8467 179.806 -0.0697 0.0575 -179.6979 179.6211 -0.1343 0.0663 -179.9625 179.9421 -0.0868 0.0406 -179.9305 179.7961 -0.175 -73.8481 104.4332 161.3038 -20.4149 41.7642 -139.9545 176.8578 -3.0044 -4.7659 175.372 174.3719 -5.4994 -58.5843 61.7559 -177.8978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00234 0.00292 0.00615 0.00725 0.00891 0.01066 0.01102 0.01251 0.01371 0.01477 0.01757 0.01797 0.01853 0.02018 0.02258 0.02569 0.02596 0.02720 0.02899 0.02937 0.03079 0.03290 0.03759 0.04022 0.04359 0.04569 0.05149 0.05649 0.06162 0.07251 0.08254 0.08473 0.09726 0.10007 0.10512 0.10929 0.10963 0.11492 0.11554 0.11654 0.12023 0.12195 0.12742 0.13032 0.13229 0.13918 0.15066 0.15805 0.17809 0.18696 0.18861 0.18979 0.19390 0.19544 0.19611 0.20334 0.20659 0.21287 0.23868 0.24406 0.26127 0.26763 0.28725 0.29399 0.33479 0.34163 0.34187 0.34638 0.35230 0.35288 0.35321 0.35942 0.36102 0.36144 0.36361 0.36671 0.36940 0.38378 0.38415 0.38536 0.40396 0.42140 0.42214 0.42735 0.44288 0.45692 0.46574 0.47851 0.48275 0.48468 0.48789 0.52249 0.60144 0.75717 0.86583 Angle between quadratic step and forces= 69.62 degrees. 1 2 0.00024370 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.54092 2.53345 3.05218 2.56721 2.05067 2.60788 2.05054 2.60666 1.91614 1.94256 2.33214 3.06478 3.16785 2.65417 2.65930 2.63777 2.06755 2.63604 2.07183 2.63486 2.06592 2.63605 2.06586 2.06487 2.08089 2.08325 2.76799 2.06511 2.71886 2.29309 2.61411 2.67649 2.07730 2.07952 2.07311 1.82932 2.19135 2.26128 2.28275 1.85716 2.14326 2.28756 1.84939 2.14622 1.94609 2.12180 2.21453 1.94281 2.12436 2.21026 1.82287 1.90476 1.94205 1.92792 1.86862 1.99011 2.11520 2.13434 2.03356 2.12917 2.07297 2.08104 2.13169 2.08317 2.06830 2.09655 2.09345 2.09318 2.09335 2.09493 2.09489 2.08203 2.10107 2.10009 1.90809 1.80143 2.00311 1.88606 1.94302 1.91407 2.09237 2.21133 1.97914 2.20365 1.98108 2.09845 2.01519 1.93350 1.94335 1.85741 1.88675 1.91639 1.92673 -0.00149 3.10082 3.09112 -0.08976 -0.00103 -3.03470 -3.09092 0.15859 -1.32358 0.73816 2.94937 1.75656 -2.46488 -0.25368 -0.00438 3.13169 -3.13989 -0.00382 0.00314 3.03029 -3.13298 -0.10582 0.00341 -3.09633 3.14004 0.04030 -2.30281 0.85323 -0.30821 2.84783 1.79688 -1.33027 1.08825 3.09234 -1.10899 -0.89349 1.11060 -3.09073 -3.03138 -1.02729 1.05456 -3.12165 0.01849 0.00630 -3.13675 3.12340 -0.01052 -0.00439 -3.13830 -0.00485 3.13892 3.13821 -0.00122 0.00100 -3.13632 3.13498 -0.00234 0.00116 -3.14094 3.14058 -0.00152 0.00071 -3.14038 3.13803 -0.00306 -1.28889 1.82270 2.81528 -0.35631 0.72892 -2.44267 3.08675 -0.05244 -0.08318 3.06082 3.04336 -0.09598 -1.02249 1.07784 -3.10490 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00005 0.00005 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00006 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00006 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00012 -0.00001 0.00002 -0.00010 -0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00006 0.00001 0.00004 -0.00002 -0.00007 -0.00001 0.00005 -0.00010 0.00005 -0.00004 -0.00008 0.00012 0.00007 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00007 0.00016 -0.00009 0.00015 0.00002 0.00005 0.00004 0.00007 -0.00000 -0.00003 -0.00005 -0.00002 -0.00004 -0.00007 0.00016 -0.00002 0.00011 -0.00008 0.00003 0.00000 -0.00002 -0.00005 0.00010 -0.00016 -0.00007 -0.00032 -0.00004 0.00007 -0.00008 0.00004 -0.00015 -0.00003 0.00010 0.00010 0.00011 0.00008 0.00008 0.00009 0.00016 0.00016 0.00016 0.00013 0.00014 0.00002 0.00003 -0.00013 -0.00014 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00004 -0.00016 -0.00019 -0.00022 -0.00025 -0.00014 -0.00017 0.00019 0.00012 0.00016 0.00009 0.00009 0.00003 0.00007 0.00006 0.00006 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00006 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00006 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00012 -0.00001 0.00002 -0.00010 -0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00006 0.00001 0.00004 -0.00002 -0.00007 -0.00001 0.00005 -0.00010 0.00005 -0.00004 -0.00008 0.00012 0.00007 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00007 0.00016 -0.00009 0.00015 0.00002 0.00005 0.00004 0.00007 -0.00000 -0.00003 -0.00005 -0.00002 -0.00004 -0.00007 0.00016 -0.00002 0.00011 -0.00008 0.00003 0.00000 -0.00002 -0.00005 0.00010 -0.00016 -0.00007 -0.00032 -0.00004 0.00007 -0.00008 0.00004 -0.00015 -0.00003 0.00010 0.00010 0.00011 0.00008 0.00008 0.00009 0.00016 0.00016 0.00016 0.00013 0.00014 0.00002 0.00003 -0.00013 -0.00014 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00004 -0.00016 -0.00019 -0.00022 -0.00025 -0.00014 -0.00017 0.00019 0.00012 0.00016 0.00009 0.00009 0.00003 0.00007 0.00006 0.00006 2.54091 2.53347 3.05215 2.56720 2.05067 2.60789 2.05054 2.60666 1.91614 1.94252 2.33216 3.06480 3.16779 2.65417 2.65930 2.63779 2.06755 2.63606 2.07182 2.63485 2.06592 2.63604 2.06586 2.06493 2.08090 2.08325 2.76800 2.06511 2.71884 2.29310 2.61410 2.67649 2.07730 2.07952 2.07311 1.82933 2.19135 2.26129 2.28276 1.85717 2.14324 2.28758 1.84939 2.14621 1.94609 2.12182 2.21452 1.94279 2.12437 2.21026 1.82283 1.90479 1.94216 1.92790 1.86864 1.99001 2.11517 2.13437 2.03356 2.12917 2.07296 2.08106 2.13169 2.08316 2.06831 2.09655 2.09345 2.09319 2.09336 2.09492 2.09490 2.08203 2.10106 2.10009 1.90815 1.80144 2.00315 1.88603 1.94295 1.91405 2.09242 2.21123 1.97919 2.20361 1.98100 2.09857 2.01525 1.93350 1.94337 1.85740 1.88674 1.91640 1.92673 -0.00156 3.10099 3.09103 -0.08961 -0.00101 -3.03465 -3.09088 0.15866 -1.32358 0.73813 2.94931 1.75654 -2.46493 -0.25375 -0.00422 3.13167 -3.13978 -0.00390 0.00317 3.03029 -3.13299 -0.10587 0.00351 -3.09649 3.13998 0.03998 -2.30285 0.85330 -0.30829 2.84787 1.79673 -1.33030 1.08834 3.09244 -1.10889 -0.89341 1.11068 -3.09064 -3.03123 -1.02713 1.05473 -3.12152 0.01863 0.00632 -3.13672 3.12326 -0.01066 -0.00441 -3.13833 -0.00484 3.13892 3.13820 -0.00122 0.00101 -3.13633 3.13499 -0.00234 0.00113 -3.14097 3.14056 -0.00155 0.00073 -3.14035 3.13807 -0.00301 -1.28905 1.82251 2.81506 -0.35656 0.72879 -2.44284 3.08694 -0.05231 -0.08302 3.06091 3.04346 -0.09595 -1.02242 1.07790 -3.10484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001220 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754234e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 1.3446 1.3406 1.6151 1.3585 1.0852 1.38 1.0851 1.3794 1.014 1.028 1.2341 1.6218 1.6764 1.4045 1.4072 1.3959 1.0941 1.3949 1.0964 1.3943 1.0932 1.3949 1.0932 1.0927 1.1012 1.1024 1.4648 1.0928 1.4388 1.2134 1.3833 1.4163 1.0993 1.1004 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 104.8124 125.5554 129.562 130.7918 106.4076 122.7997 131.0674 105.9623 122.9696 111.5026 121.5704 126.8832 111.3146 121.7169 126.6386 104.4429 109.1347 111.2712 110.4614 107.064 114.0251 121.1918 122.2889 116.5145 121.9925 118.7725 119.235 122.137 119.3566 118.5049 120.1233 119.9461 119.9305 119.9404 120.0309 120.0282 119.2914 120.3822 120.3263 109.3253 103.2145 114.7697 108.0632 111.3267 109.6679 119.8842 126.6997 113.3966 126.2599 113.5074 120.2326 115.4616 110.7812 111.3458 106.4219 108.103 109.8012 110.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 8 8 19 19 20 20 18 18 22 22 21 26 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 21 21 21 21 25 25 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 27 27 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 22 25 22 25 22 25 26 27 26 27 28 28 29 30 -0.0851 177.664 177.1079 -5.143 -0.0591 -173.8756 -177.0968 9.0867 -75.8356 42.2933 168.9862 100.6436 -141.2275 -14.5346 -0.2509 179.4326 -179.9024 -0.2189 0.1798 173.6229 -179.5063 -6.0631 0.1957 -177.4067 179.9112 2.3089 -131.9414 48.8863 -17.6589 163.1687 102.9535 -76.2189 62.3519 177.1779 -63.5407 -51.1933 63.6327 -177.0858 -173.6855 -58.8595 60.422 -178.8572 1.0595 0.3609 -179.7224 178.9574 -0.6025 -0.2514 -179.8114 -0.2776 179.8467 179.806 -0.0697 0.0575 -179.6979 179.6211 -0.1343 0.0663 -179.9625 179.9421 -0.0868 0.0406 -179.9305 179.7961 -0.175 -73.8481 104.4332 161.3038 -20.4149 41.7642 -139.9545 176.8578 -3.0044 -4.7659 175.372 174.3719 -5.4994 -58.5843 61.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 350 A 332 A 332 562 350 65 64 1263.7490477229 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0258515911 0.000000 2.246513 0.000000 2.251733 1.358508 0.000000 3.270810 1.085169 2.224718 0.000000 3.276674 2.227064 1.085099 2.780318 0.000000 1.344594 2.186072 1.379384 3.255707 2.170070 0.000000 1.340646 1.380031 2.192980 2.168998 3.262704 2.127667 0.000000 1.615142 3.826666 3.810878 4.798024 4.770011 2.634819 2.676616 0.000000 2.264073 4.313403 4.213057 5.272243 5.100391 3.049773 3.265510 1.234115 0.000000 2.637464 4.780722 4.419718 5.810844 5.191387 3.105074 3.858622 1.621811 2.356410 0.000000 3.809108 5.978200 5.465589 7.038776 6.124624 4.092907 5.097553 2.638638 2.804447 1.404527 0.000000 3.127871 4.894174 4.502659 5.856832 5.173767 3.384336 4.156035 2.654983 3.640486 1.407242 2.391183 0.000000 4.963152 7.021538 6.379796 8.082338 6.906384 5.051780 6.248705 3.938872 4.194596 2.449179 1.395850 2.773323 0.000000 4.089210 6.280166 5.809622 7.332868 6.487740 4.439658 5.353239 2.804088 2.488699 2.156173 1.094102 3.386894 2.153417 0.000000 4.458182 6.118031 5.570439 7.069058 6.072063 4.492445 5.502195 3.950604 4.798059 2.452467 2.777321 1.394931 2.406885 3.871362 0.000000 2.880808 4.283486 4.073555 5.145255 4.783913 3.204654 3.615926 2.841639 3.994831 2.166815 3.392411 1.096363 3.869476 4.303414 2.146524 0.000000 5.232978 7.086852 6.429922 8.100647 6.887329 5.224430 6.424109 4.461428 5.025042 2.839773 2.417845 2.415372 1.394305 3.403737 1.394938 3.399037 0.000000 2.717232 4.503126 4.923768 5.255648 5.976093 4.002831 3.138746 1.676355 2.355282 2.766628 3.715378 3.497316 4.919780 3.828867 4.757324 3.445664 5.356762 0.000000 2.965333 4.397520 5.023950 5.014703 6.099104 4.292577 3.035285 2.290080 2.590177 3.691827 4.588329 4.490176 5.873466 4.523629 5.797365 4.349666 6.392821 1.101159 0.000000 3.600778 5.543429 5.849850 6.332335 6.871056 4.795954 4.192465 2.206895 2.581749 2.898791 3.472629 3.773087 4.611838 3.446614 4.845117 3.977897 5.201228 1.102410 1.783439 0.000000 3.243721 4.648509 5.194641 5.269999 6.225958 4.453961 3.386806 2.648246 3.650896 3.274563 4.417958 3.410555 5.382196 4.823241 4.587362 3.016607 5.458638 1.464756 2.128674 2.108974 0.000000 3.860279 5.367621 5.747153 6.035814 6.712294 4.915585 4.197533 3.124893 4.196087 3.198487 4.240775 3.035221 4.962857 4.812989 3.977250 2.717903 4.857869 2.221447 3.098050 2.484717 1.092807 0.000000 2.074382 2.157394 3.188479 2.584427 4.237259 3.108803 1.027960 2.937949 3.561469 4.249555 5.509425 4.557491 6.696732 5.729313 5.933018 3.958551 6.881521 2.810063 2.502528 3.899729 2.908507 3.859346 0.000000 2.064866 3.171303 2.147035 4.220707 2.580606 1.013976 3.095827 2.852010 3.144221 2.853823 3.581416 3.151200 4.390334 3.964767 4.044043 3.254690 4.592253 4.421656 4.857672 5.042397 4.943250 5.245016 4.033934 0.000000 3.745087 4.440793 5.282757 4.783189 6.295318 4.901107 3.354081 3.699357 4.676857 4.486443 5.740202 4.419328 6.692923 6.162899 5.594672 3.724513 6.636432 2.595079 2.755168 3.392378 1.438761 2.124370 2.618183 5.588098 0.000000 4.714558 5.154817 6.001001 5.364873 6.935960 5.737745 4.266000 4.756959 5.810703 5.307305 6.568956 4.958986 7.364558 7.108411 5.964114 4.142176 7.107017 3.717973 3.953304 4.405863 2.368052 2.591826 3.583106 6.406331 1.213449 0.000000 3.601818 3.856113 4.932943 4.020115 5.960304 4.771693 2.825425 3.863637 4.606618 5.036119 6.287173 5.203603 7.404724 6.545173 6.504217 4.527744 7.503802 2.868153 2.504969 3.806086 2.360369 3.321051 1.846099 5.610724 1.383328 2.253095 0.000000 4.748408 4.398920 5.640346 4.205858 6.572523 5.772290 3.719634 5.231934 5.945272 6.384291 7.670655 6.424443 8.758769 7.949817 7.683866 5.627442 8.770049 4.278740 3.829803 5.181319 3.649501 4.485787 2.773700 6.686470 2.367320 2.615739 1.416338 0.000000 5.643647 5.478874 6.692713 5.301469 7.638291 6.737366 4.721767 5.910237 6.630324 6.996951 8.237293 7.014888 9.286536 8.511859 8.214867 6.242188 9.281940 4.720716 4.289309 5.473103 3.962016 4.686358 3.746195 7.611844 2.653884 2.618291 2.078263 1.099259 0.000000 4.889319 4.218687 5.437262 3.904165 6.271885 5.734505 3.807335 5.590168 6.422129 6.585103 7.941529 6.413341 8.939140 8.340970 7.604758 5.493166 8.796379 4.847737 4.571633 5.812418 4.044160 4.737302 3.041449 6.654500 2.686008 2.599296 2.086052 1.100436 1.780752 0.000000 4.950577 4.346142 5.664783 4.008289 6.563661 5.922810 3.798503 5.548776 6.076018 6.869005 8.114869 7.061334 9.291262 8.281225 8.380726 6.317153 9.414369 4.705957 4.042134 5.619019 4.379213 5.323978 2.877583 6.884901 3.268321 3.689147 2.021893 1.097044 1.796918 1.804389 0.000000 5.113643 6.498227 5.970192 7.365444 6.386162 5.070364 6.008023 4.815181 5.759240 3.436678 3.870488 2.160394 3.400397 4.964550 1.093205 2.465327 2.160370 5.500812 6.533443 5.668574 5.077972 4.372822 6.420779 4.684132 5.896166 6.057360 6.891615 7.949207 8.449582 7.735619 8.718960 0.000000 5.887511 7.966392 7.275563 9.039661 7.754542 5.937117 7.196990 4.798883 4.844150 3.433096 2.160340 3.866530 1.093236 2.475940 3.399878 4.962710 2.158786 5.752889 6.655939 5.311635 6.323939 5.908993 7.648425 5.210659 7.677361 8.374079 8.362691 9.738963 10.246843 9.968356 10.239301 4.306732 0.000000 6.288577 8.066108 7.351585 9.065705 7.722110 6.196239 7.464771 5.554082 6.093173 3.932453 3.410489 3.408161 2.163132 4.306745 2.163108 4.300299 1.092681 6.409632 7.459315 6.206289 6.436518 5.747578 7.932755 5.511432 7.585396 7.962470 8.515267 9.753070 10.235288 9.734665 10.434388 2.493731 2.492421 0.000000 C13H16BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:.1953,1.3876,.4565;1.7547,2.7328,-.4412;.5464,3.3183,-.6479;2.7536,3.0503,-.7221;.2795,4.2477,-1.1403;-.3868,2.4697,-.0895;1.5071,1.557,.2374;-.5707,.2122,1.2566;-.8245,.7052,2.3591;-1.941,-.159,.4725;-3.1634,-.2675,1.1556;-1.9713,-.4052,-.9127;-4.3483,-.6089,.5015;-3.183,-.0792,2.2332;-3.148,-.7451,-1.5803;-1.0427,-.3365,-1.4913;-4.3453,-.8489,-.872;.4389,-1.0989,1.5247;1.2846,-.7846,2.156;-.1908,-1.7855,2.114;.9027,-1.7747,.3107;.2151,-2.406,-.2575;2.1925,.8273,.4706;-1.3944,2.5834,-.0972;2.2119,-1.6814,-.2785;2.6044,-2.286,-1.2547;3.0529,-.8037,.3818;4.3892,-.772,-.0865;4.8513,-1.7669,-.0147;4.4379,-.4474,-1.1368;4.9269,-.0652,.5575;-3.1312,-.934,-2.657;-5.2809,-.6863,1.0667;-5.2705,-1.1158,-1.3884; 0.6173626 0.2843733 0.2285944 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= 349 349 349 349 349 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -788.990769866600 -788.990769867 1 0.7585 7.807373172694e+02 -4.360601973334e+03 1.527150690067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610210 LenY= 1572487269 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. 0.7585 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10266 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.45D-14 1.00D-09 XBig12= 1.90D+02 3.20D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.45D-14 1.00D-09 XBig12= 2.05D+01 5.50D-01. 102 vectors produced by pass 2 Test12= 3.45D-14 1.00D-09 XBig12= 4.34D-01 1.25D-01. 102 vectors produced by pass 3 Test12= 3.45D-14 1.00D-09 XBig12= 7.68D-03 1.27D-02. 102 vectors produced by pass 4 Test12= 3.45D-14 1.00D-09 XBig12= 9.82D-05 8.95D-04. 102 vectors produced by pass 5 Test12= 3.45D-14 1.00D-09 XBig12= 8.91D-07 8.93D-05. 102 vectors produced by pass 6 Test12= 3.45D-14 1.00D-09 XBig12= 7.82D-09 7.47D-06. 62 vectors produced by pass 7 Test12= 3.45D-14 1.00D-09 XBig12= 6.41D-11 5.58D-07. 7 vectors produced by pass 8 Test12= 3.45D-14 1.00D-09 XBig12= 5.71D-13 6.84D-08. 3 vectors produced by pass 9 Test12= 3.45D-14 1.00D-09 XBig12= 5.96D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 786 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.599 9.401 137.587 -9.055 2.730 147.429 213.380 5.656 149.451 -11.026 6.733 185.456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 1 -0.00582 -0.00009 0.00018 -0.00000 0.00002 0.00213 -0.00076 0.04905 0.00126 -0.00466 0.00150 0.00245 -0.00048 -0.00005 -0.00019 0.00023 0.00074 -0.01817 0.00315 0.01279 0.12920 -0.01054 0.00011 0.00001 -0.04821 0.07600 -0.00289 -0.00128 0.00089 0.00074 -0.00000 0.00002 0.00002 -0.00003 -6.54001 -0.09929 0.19902 -0.02024 0.06740 0.68837 -0.24424 70.35465 5.64422 -5.23915 1.68068 2.75374 -0.53403 -0.21963 -0.21765 1.00710 0.83074 -20.42913 14.07659 57.15210 145.24456 -47.09587 0.47417 0.02863 -54.19658 -46.07307 1.75145 -1.43470 3.98735 3.28611 -0.00556 0.07057 0.07071 -0.12300 -2.33364 -0.03543 0.07102 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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 27.1633 33.7016 53.7123 63.6745 77.6759 104.5003 125.0650 128.3235 141.4244 192.5631 216.0171 229.7258 250.3213 279.9559 301.7592 352.8014 418.5416 434.2547 509.2280 539.5344 588.8566 601.1870 636.6640 639.0014 648.3323 661.4443 708.5408 734.2783 738.0452 743.3974 764.7076 778.5395 793.3720 829.8266 863.8632 873.0316 875.5305 887.5230 901.2722 943.2139 954.0596 976.6336 1008.4798 1019.5771 1022.9156 1035.9605 1049.9244 1063.3117 1080.1933 1098.8524 1108.6333 1139.3931 1144.9529 1157.7611 1174.2857 1180.4747 1186.2094 1200.1342 1206.9084 1211.7992 1219.2523 1280.8660 1290.3469 1324.7939 1346.1211 1361.1557 1420.8664 1465.5821 1466.4199 1474.4790 1477.1504 1481.4264 1493.8189 1499.1313 1531.8878 1579.2278 1657.2001 1666.6242 1685.0520 1786.5223 2411.1446 3058.7352 3059.1738 3130.0435 3158.6799 3159.0075 3184.2100 3188.0479 3195.2680 3203.4238 3216.8962 3222.3813 3305.2028 3325.3522 3421.3494 3671.0657 4.9564 3.9013 5.4119 4.5027 4.1376 3.6874 4.1948 3.6497 1.2990 3.7446 4.7174 4.8175 3.6030 3.9046 4.2024 3.3614 2.8315 3.5665 4.2208 3.6015 4.5681 2.9647 3.4639 5.1572 3.1563 2.7799 1.1333 1.4256 1.9839 1.9294 2.7501 2.3847 2.5183 2.9564 2.8900 1.7506 1.5363 1.2530 1.2921 4.1964 1.4151 2.1673 2.1758 1.4097 3.3506 1.3454 1.4441 2.1191 1.5585 1.4304 1.4881 1.7194 3.2343 1.4876 1.0955 1.8316 1.3859 1.7851 1.3326 1.5543 1.8788 2.4382 2.0494 1.8550 1.8023 2.7120 1.6106 1.1902 1.1425 1.8435 2.0418 1.7545 1.1879 4.2129 2.3635 4.8503 5.8364 3.1355 6.1386 11.1196 1.0867 1.0318 1.0598 1.1049 1.0894 1.1068 1.0867 1.1086 1.0906 1.0958 1.1005 1.0892 1.0930 1.1127 1.0907 1.0833 0.0022 0.0026 0.0092 0.0108 0.0147 0.0237 0.0387 0.0354 0.0153 0.0818 0.1297 0.1498 0.1330 0.1803 0.2255 0.2465 0.2922 0.3963 0.6449 0.6177 0.9333 0.6313 0.8273 1.2407 0.7817 0.7166 0.3352 0.4529 0.6367 0.6282 0.9475 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2.971 9 0.615 1.912 2.785 10 0.635 1.850 2.203 11 0.645 1.817 1.992 12 0.652 1.796 1.881 13 0.663 1.762 1.728 14 0.680 1.711 1.534 15 0.694 1.670 1.407 16 0.729 1.570 1.154 17 0.781 1.430 0.897 18 0.795 1.396 0.845 19 0.864 1.230 0.635 20 0.895 1.163 0.566 21 0.946 1.056 0.469 22 0.959 1.029 0.448 0.336100e+22 21.526469 49.566526 0.260319e+07 6.415505 14.772247 0.200000e+01 0.301030 0.693147 0.149009e+09 8.173213 18.819518 0.433232e+07 6.636721 15.281614 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5918 6.1793 -0.9090 6.7622 -95.0166 -98.2743 -111.3395 6.7180 4.0639 -8.4926 6.5269 3.2692 -9.7961 6.7180 4.0639 -8.4926 92.9106 69.1209 -16.6176 5.0144 19.4947 4.6528 -0.3630 2.4906 -9.1030 -16.3825 -3858.8096 -1548.8803 -686.8873 39.7670 6.9965 -14.6525 -99.9042 17.1447 -5.0545 -1011.4245 -823.8840 -413.0356 -26.6156 22.1414 24.3284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -788.9907699 0.75854 0. 0.750043 2.965E-9 8.373E-6 0.2782302 0.2948815 -788.6958884 -788.6949442 -788.7593396 6.4992856,-0.4186999,-6.0805857,3.2616561,-0.5324989,-8.0358973 C01 [X(C13H16B1N2O2)] 1.2685605 2.198272 -0.7977177 0.3384717 0.0147638 -0.0953564 -0.0114718 0.2812624 -0.1131173 -0.1653572 -0.2140865 0.2496491 -0.0348689 -0.007246 -0.0287281 -0.1465647 0.1390109 -0.0980107 0.0988489 -0.1670309 -0.0166408 0.1640894 -0.0434191 -0.0518059 0.0838829 -0.0735636 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AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:1.7106,1.48,.3982;3.2679,2.4747,-.8793;2.1336,3.2166,-.9713;4.2401,2.6055,-1.3434;1.918,4.1236,-1.5266;1.1992,2.5805,-.1808;2.9783,1.4229,-.0342;.935,.5203,1.4404;.9378,1.1516,2.5008;-.5843,.2903,.9217;-1.6793,.4386,1.7887;-.878,-.0821,-.4032;-2.9919,.2219,1.3661;-1.4935,.7318,2.8263;-2.1846,-.2999,-.8405;-.058,-.214,-1.1189;-3.2502,-.1483,.0469;1.7863,-.8983,1.7101;2.7601,-.6582,2.1645;1.1755,-1.419,2.4659;1.9449,-1.7525,.5308;1.0926,-2.3226,.1528;3.5868,.6225,.1798;.2295,2.8469,-.0507;3.1382,-1.9201,-.2553;3.2765,-2.6701,-1.1991;4.1893,-1.1225,.1603;5.4206,-1.343,-.5038;5.7479,-2.3854,-.3826;5.3379,-1.1336,-1.581;6.1494,-.6682,-.038;-2.3731,-.593,-1.8767;-3.8192,.3446,2.0702;-4.2761,-.3184,-.2886; Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C13H16BN2O2)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:1.7106,1.48,.3982;3.2679,2.4747,-.8793;2.1336,3.2166,-.9713;4.2401,2.6055,-1.3434;1.918,4.1236,-1.5266;1.1992,2.5805,-.1808;2.9783,1.4229,-.0342;.935,.5203,1.4404;.9378,1.1516,2.5008;-.5843,.2903,.9217;-1.6793,.4386,1.7887;-.878,-.0821,-.4032;-2.9919,.2219,1.3661;-1.4935,.7318,2.8263;-2.1846,-.2999,-.8405;-.058,-.214,-1.1188;-3.2502,-.1483,.0469;1.7863,-.8983,1.7101;2.7601,-.6582,2.1645;1.1755,-1.419,2.4659;1.9449,-1.7525,.5308;1.0926,-2.3226,.1528;3.5868,.6225,.1798;.2295,2.8469,-.0507;3.1382,-1.9201,-.2553;3.2765,-2.6701,-1.1991;4.1893,-1.1225,.1603;5.4206,-1.343,-.5038;5.7479,-2.3854,-.3826;5.3379,-1.1336,-1.581;6.1494,-.6682,-.038;-2.3731,-.593,-1.8767;-3.8192,.3446,2.0702;-4.2761,-.3184,-.2886; chk=47_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 12 1 1 12 1 1 1 12 16 16 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 888 A 782 A 782 1190 888 65 64 1263.7490477229 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0258515911 0.000000 2.246513 0.000000 2.251733 1.358508 0.000000 3.270810 1.085169 2.224718 0.000000 3.276674 2.227064 1.085099 2.780318 0.000000 1.344594 2.186072 1.379384 3.255707 2.170070 0.000000 1.340646 1.380031 2.192980 2.168998 3.262704 2.127667 0.000000 1.615142 3.826666 3.810878 4.798024 4.770011 2.634819 2.676616 0.000000 2.264073 4.313403 4.213057 5.272243 5.100391 3.049773 3.265510 1.234115 0.000000 2.637464 4.780722 4.419718 5.810844 5.191387 3.105074 3.858622 1.621811 2.356410 0.000000 3.809108 5.978200 5.465589 7.038776 6.124624 4.092907 5.097553 2.638638 2.804447 1.404527 0.000000 3.127871 4.894174 4.502659 5.856832 5.173767 3.384336 4.156035 2.654983 3.640486 1.407242 2.391183 0.000000 4.963152 7.021538 6.379796 8.082338 6.906384 5.051780 6.248705 3.938872 4.194596 2.449179 1.395850 2.773323 0.000000 4.089210 6.280166 5.809622 7.332868 6.487740 4.439658 5.353239 2.804088 2.488699 2.156173 1.094102 3.386894 2.153417 0.000000 4.458182 6.118031 5.570439 7.069058 6.072063 4.492445 5.502195 3.950604 4.798059 2.452467 2.777321 1.394931 2.406885 3.871362 0.000000 2.880808 4.283486 4.073555 5.145255 4.783913 3.204654 3.615926 2.841639 3.994831 2.166815 3.392411 1.096363 3.869476 4.303414 2.146524 0.000000 5.232978 7.086852 6.429922 8.100647 6.887329 5.224430 6.424109 4.461428 5.025042 2.839773 2.417845 2.415372 1.394305 3.403737 1.394938 3.399037 0.000000 2.717232 4.503126 4.923768 5.255648 5.976093 4.002831 3.138746 1.676355 2.355282 2.766628 3.715378 3.497316 4.919780 3.828867 4.757324 3.445664 5.356762 0.000000 2.965333 4.397520 5.023950 5.014703 6.099104 4.292577 3.035285 2.290080 2.590177 3.691827 4.588329 4.490176 5.873466 4.523629 5.797365 4.349666 6.392821 1.101159 0.000000 3.600778 5.543429 5.849850 6.332335 6.871056 4.795954 4.192465 2.206895 2.581749 2.898791 3.472629 3.773087 4.611838 3.446614 4.845117 3.977897 5.201228 1.102410 1.783439 0.000000 3.243721 4.648509 5.194641 5.269999 6.225958 4.453961 3.386806 2.648246 3.650896 3.274563 4.417958 3.410555 5.382196 4.823241 4.587362 3.016607 5.458638 1.464756 2.128674 2.108974 0.000000 3.860279 5.367621 5.747153 6.035814 6.712294 4.915585 4.197533 3.124893 4.196087 3.198487 4.240775 3.035221 4.962857 4.812989 3.977250 2.717903 4.857869 2.221447 3.098050 2.484717 1.092807 0.000000 2.074382 2.157394 3.188479 2.584427 4.237259 3.108803 1.027960 2.937949 3.561469 4.249555 5.509425 4.557491 6.696732 5.729313 5.933018 3.958551 6.881521 2.810063 2.502528 3.899729 2.908507 3.859346 0.000000 2.064866 3.171303 2.147035 4.220707 2.580606 1.013976 3.095827 2.852010 3.144221 2.853823 3.581416 3.151200 4.390334 3.964767 4.044043 3.254690 4.592253 4.421656 4.857672 5.042397 4.943250 5.245016 4.033934 0.000000 3.745087 4.440793 5.282757 4.783189 6.295318 4.901107 3.354081 3.699357 4.676857 4.486443 5.740202 4.419328 6.692923 6.162899 5.594672 3.724513 6.636432 2.595079 2.755168 3.392378 1.438761 2.124370 2.618183 5.588098 0.000000 4.714558 5.154817 6.001001 5.364873 6.935960 5.737745 4.266000 4.756959 5.810703 5.307305 6.568956 4.958986 7.364558 7.108411 5.964114 4.142176 7.107017 3.717973 3.953304 4.405863 2.368052 2.591826 3.583106 6.406331 1.213449 0.000000 3.601818 3.856113 4.932943 4.020115 5.960304 4.771693 2.825425 3.863637 4.606618 5.036119 6.287173 5.203603 7.404724 6.545173 6.504217 4.527744 7.503802 2.868153 2.504969 3.806086 2.360369 3.321051 1.846099 5.610724 1.383328 2.253095 0.000000 4.748408 4.398920 5.640346 4.205858 6.572523 5.772290 3.719634 5.231934 5.945272 6.384291 7.670655 6.424443 8.758769 7.949817 7.683866 5.627442 8.770049 4.278740 3.829803 5.181319 3.649501 4.485787 2.773700 6.686470 2.367320 2.615739 1.416338 0.000000 5.643647 5.478874 6.692713 5.301469 7.638291 6.737366 4.721767 5.910237 6.630324 6.996951 8.237293 7.014888 9.286536 8.511859 8.214867 6.242188 9.281940 4.720716 4.289309 5.473103 3.962016 4.686358 3.746195 7.611844 2.653884 2.618291 2.078263 1.099259 0.000000 4.889319 4.218687 5.437262 3.904165 6.271885 5.734505 3.807335 5.590168 6.422129 6.585103 7.941529 6.413341 8.939140 8.340970 7.604758 5.493166 8.796379 4.847737 4.571633 5.812418 4.044160 4.737302 3.041449 6.654500 2.686008 2.599296 2.086052 1.100436 1.780752 0.000000 4.950577 4.346142 5.664783 4.008289 6.563661 5.922810 3.798503 5.548776 6.076018 6.869005 8.114869 7.061334 9.291262 8.281225 8.380726 6.317153 9.414369 4.705957 4.042134 5.619019 4.379213 5.323978 2.877583 6.884901 3.268321 3.689147 2.021893 1.097044 1.796918 1.804389 0.000000 5.113643 6.498227 5.970192 7.365444 6.386162 5.070364 6.008023 4.815181 5.759240 3.436678 3.870488 2.160394 3.400397 4.964550 1.093205 2.465327 2.160370 5.500812 6.533443 5.668574 5.077972 4.372822 6.420779 4.684132 5.896166 6.057360 6.891615 7.949207 8.449582 7.735619 8.718960 0.000000 5.887511 7.966392 7.275563 9.039661 7.754542 5.937117 7.196990 4.798883 4.844150 3.433096 2.160340 3.866530 1.093236 2.475940 3.399878 4.962710 2.158786 5.752889 6.655939 5.311635 6.323939 5.908993 7.648425 5.210659 7.677361 8.374079 8.362691 9.738963 10.246843 9.968356 10.239301 4.306732 0.000000 6.288577 8.066108 7.351585 9.065705 7.722110 6.196239 7.464771 5.554082 6.093173 3.932453 3.410489 3.408161 2.163132 4.306745 2.163108 4.300299 1.092681 6.409632 7.459315 6.206289 6.436518 5.747578 7.932755 5.511432 7.585396 7.962470 8.515267 9.753070 10.235288 9.734665 10.434388 2.493731 2.492421 0.000000 C13H16BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.96229999999997 AuxInfo=1/0/N:28,17,13,15,11,12,21,18,2,3,10,25,1,8,7,6,26,27/E:(3,4)(5,6)(9,10)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.4,17.1/rA:34nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;/rC:.1953,1.3876,.4565;1.7547,2.7328,-.4412;.5464,3.3183,-.6479;2.7536,3.0503,-.7221;.2795,4.2477,-1.1403;-.3868,2.4697,-.0895;1.5071,1.557,.2374;-.5707,.2122,1.2566;-.8245,.7052,2.3591;-1.941,-.159,.4725;-3.1634,-.2675,1.1556;-1.9713,-.4052,-.9127;-4.3483,-.6089,.5015;-3.183,-.0792,2.2332;-3.148,-.7451,-1.5803;-1.0427,-.3365,-1.4913;-4.3453,-.8489,-.872;.4389,-1.0989,1.5247;1.2846,-.7846,2.156;-.1908,-1.7855,2.114;.9027,-1.7747,.3107;.2151,-2.406,-.2575;2.1925,.8273,.4706;-1.3944,2.5834,-.0972;2.2119,-1.6814,-.2785;2.6044,-2.286,-1.2547;3.0529,-.8037,.3818;4.3892,-.772,-.0865;4.8513,-1.7669,-.0147;4.4379,-.4474,-1.1368;4.9269,-.0652,.5575;-3.1312,-.934,-2.657;-5.2809,-.6863,1.0667;-5.2705,-1.1158,-1.3884; 0.6173626 0.2843733 0.2285944 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= 880 880 880 880 880 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -789.447790983409 -789.644275344280 -0.196484360871 -789.847355954370 -0.203080610090 -789.847634434511 -0.000278480142 -789.847682319047 -0.000047884536 -789.847696824513 -0.000014505466 -789.847697836700 -0.000001012188 -789.847698211724 -0.000000375023 -789.847698323956 -0.000000112232 -789.847698363005 -0.000000039050 -789.847698372683 -0.000000009678 -789.847698374262 -0.000000001579 -789.847698374551 -0.000000000289 -789.847698374621 -0.000000000070 -789.847698375 14 0.7582 7.856676412822e+02 -4.367093655547e+03 1.527855119758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571267850 LenY= 1570478418 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. 0.7582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 1 -0.00468 -0.00009 0.00013 -0.00001 0.00001 0.00192 -0.00066 0.03628 0.00159 -0.00337 0.00102 0.00169 -0.00026 -0.00004 -0.00004 0.00029 0.00035 -0.01556 0.00348 0.01417 0.04005 -0.01038 0.00010 0.00001 -0.03708 0.02482 -0.00445 -0.00101 0.00098 0.00082 -0.00001 0.00001 0.00002 -0.00002 -5.26273 -0.10416 0.14208 -0.02288 0.06455 0.62075 -0.21292 52.04311 7.08894 -3.78711 1.14524 1.89643 -0.29301 -0.19426 -0.03964 1.28068 0.39411 -17.49094 15.56916 63.34207 45.02485 -46.40717 0.46257 0.02340 -41.68400 -15.04720 2.69717 -1.13541 4.38420 3.65741 -0.05052 0.06020 0.07380 -0.09901 -1.87787 -0.03717 0.05070 -0.00817 0.02303 0.22150 -0.07598 18.57028 2.52951 -1.35134 0.40865 0.67669 -0.10455 -0.06932 -0.01414 0.45698 0.14063 -6.24120 5.55546 22.60203 16.06599 -16.55923 0.16506 0.00835 -14.87389 -5.36922 0.96242 -0.40514 1.56439 1.30506 -0.01803 0.02148 0.02633 -0.03533 -1.75546 -0.03474 0.04739 -0.00763 0.02153 0.20706 -0.07102 17.35971 2.36462 -1.26324 0.38201 0.63258 -0.09774 -0.06480 -0.01322 0.42719 0.13146 -5.83435 5.19331 21.12864 15.01867 -15.47977 0.15430 0.00780 -13.90428 -5.01921 0.89968 -0.37873 1.46241 1.21998 -0.01685 0.02008 0.02462 -0.03303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.003228 -0.001208 -0.000871 -0.000617 -0.000601 -0.001863 -0.003261 0.008684 -0.003058 0.005095 0.000859 0.003462 0.002399 0.001723 0.002457 0.003257 0.000245 -0.023393 -0.004004 0.003742 -0.298079 0.001118 -0.001192 -0.000494 0.004480 -0.344216 -0.021668 0.003734 0.004793 0.002638 0.002326 0.001010 0.001044 0.000998 0.005741 0.002401 0.002164 0.001508 0.001093 0.003113 0.005270 0.025071 -0.000007 -0.003821 0.002591 -0.000181 -0.002352 -0.001161 -0.002002 -0.002991 0.002245 0.042526 -0.002191 -0.008259 0.389610 0.012998 0.005862 0.001558 -0.008426 0.302094 0.026001 -0.001168 -0.002476 -0.000738 -0.000705 -0.000988 -0.000555 -0.000450 -0.002513 -0.001193 -0.001293 -0.000891 -0.000492 -0.001250 -0.002009 -0.033755 0.003064 -0.001274 -0.003450 -0.003281 -0.000047 -0.000561 -0.000455 -0.000266 -0.002490 -0.019134 0.006195 0.004517 -0.091531 -0.014116 -0.004671 -0.001064 0.003945 0.042122 -0.004333 -0.002566 -0.002317 -0.001900 -0.001621 -0.000022 -0.000490 -0.000548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.002765 0.000714 0.000342 0.000869 -0.000172 -0.001311 0.002029 -0.051471 -0.004632 -0.001606 -0.000566 0.000366 -0.000426 -0.000787 0.000604 -0.004808 -0.002074 -0.047360 0.003664 0.004096 -0.310448 0.028132 0.004913 -0.001591 -0.000864 -0.243806 -0.027173 0.001740 0.000673 0.003367 0.001991 -0.000245 -0.000139 -0.000005 -0.001944 -0.000205 0.000227 -0.000242 0.000033 -0.000088 -0.001416 0.001191 -0.002988 -0.000651 -0.000393 0.000483 0.000215 -0.001217 0.001313 0.004559 0.000711 0.013978 0.004846 -0.010769 0.198026 0.042125 0.000059 0.000301 -0.017940 0.196627 0.024850 0.001657 0.001086 -0.001555 0.000722 0.001284 -0.000077 0.000549 0.000497 -0.000387 -0.000319 -0.000425 -0.000460 -0.002133 -0.000099 -0.001332 0.004671 0.001046 -0.000307 -0.003306 0.000148 0.000232 0.000301 -0.002799 -0.000646 -0.030801 0.007573 -0.002004 -0.515636 0.008707 0.001949 -0.000656 -0.003832 -0.586289 -0.059841 -0.000074 0.000544 -0.000341 0.000506 -0.000108 0.000038 0.000027 0.8105 0.1798 0.5575 -0.5097 -0.2525 0.8225 -0.2887 0.9507 0.1129 -0.0052 -0.0015 0.0066 -0.695 -0.196 0.891 -0.248 -0.07 0.318 -0.232 -0.065 0.297 1 C 13 0.8266 -0.0981 0.5541 -0.5298 0.1963 0.8251 0.1898 0.9756 -0.1103 -0.0014 -0.0012 0.0026 -0.192 -0.155 0.347 -0.068 -0.055 0.124 -0.064 -0.052 0.116 2 C 13 -0.4269 0.1198 0.8963 0.8983 -0.0572 0.4356 0.1034 0.9912 -0.0832 -0.0014 -8.0E-4 0.0022 -0.194 -0.105 0.299 -0.069 -0.037 0.107 -0.065 -0.035 0.1 3 C 13 0.6142 -0.0785 0.7852 0.714 -0.3683 -0.5954 0.3359 0.9264 -0.1702 -0.001 -9.0E-4 0.0019 -0.554 -0.461 1.014 -0.198 -0.164 0.362 -0.185 -0.154 0.338 4 H 1 0.7277 0.2437 0.6411 -0.6793 0.1269 0.7228 -0.0948 0.9615 -0.2579 -6.0E-4 -6.0E-4 0.0012 -0.336 -0.322 0.658 -0.12 -0.115 0.235 -0.112 -0.107 0.22 5 H 1 0.6873 0.3832 0.6171 -0.7005 0.1248 0.7027 -0.1923 0.9152 -0.3541 -0.0027 -0.0015 0.0042 -0.103 -0.059 0.163 -0.037 -0.021 0.058 -0.034 -0.02 0.054 6 N 14 0.8569 -0.1736 0.4854 -0.4626 0.1565 0.8727 0.2274 0.9723 -0.0539 -0.0045 -0.0013 0.0057 -0.173 -0.049 0.222 -0.062 -0.018 0.079 -0.058 -0.016 0.074 7 N 14 0.7607 0.6485 -0.0283 0.0103 0.0316 0.9994 -0.6491 0.7605 -0.0174 -0.0352 -0.0338 0.069 -6.034 -5.784 11.819 -2.153 -2.064 4.217 -2.013 -1.929 3.942 8 B 11 0.7923 0.6081 -0.0499 0.4539 -0.5329 0.7141 -0.4077 0.5884 0.6982 -0.0064 -0.0023 0.0087 -3.428 -1.238 4.666 -1.223 -0.442 1.665 -1.143 -0.413 1.556 9 H 1 0.1406 0.9468 -0.2895 0.1685 0.2653 0.9493 0.9756 -0.1823 -0.1223 -0.0044 -0.0011 0.0055 -0.588 -0.147 0.735 -0.21 -0.053 0.262 -0.196 -0.049 0.245 10 C 13 0.0971 0.0591 0.9935 0.9554 0.2741 -0.1097 -0.2788 0.9599 -0.0298 -0.0035 7.0E-4 0.0028 -0.471 0.1 0.371 -0.168 0.036 0.132 -0.157 0.033 0.124 11 C 13 -0.0678 0.5356 0.8418 -0.0316 0.8421 -0.5384 0.9972 0.0631 0.0402 -0.0054 0.0019 0.0035 -0.728 0.257 0.47 -0.26 0.092 0.168 -0.243 0.086 0.157 12 C 13 0.0913 0.9933 -0.0707 -0.0736 0.0775 0.9943 0.9931 -0.0855 0.0801 -0.0024 -1.0E-4 0.0025 -0.322 -0.007 0.329 -0.115 -0.002 0.117 -0.107 -0.002 0.11 13 C 13 0.3166 0.9253 0.2086 0.3071 -0.3081 0.9004 0.8975 -0.221 -0.3817 -0.0014 -0.0011 0.0024 -0.735 -0.563 1.299 -0.262 -0.201 0.463 -0.245 -0.188 0.433 14 H 1 -0.1028 0.9898 -0.0991 -0.3669 0.0548 0.9286 0.9245 0.1318 0.3575 -0.0021 -0.001 0.0031 -0.281 -0.128 0.409 -0.1 -0.046 0.146 -0.094 -0.043 0.137 15 C 13 0.4341 0.8955 0.0983 -0.4903 0.1433 0.8597 0.7558 -0.4214 0.5012 -0.0056 -0.0033 0.009 -3.004 -1.778 4.781 -1.072 -0.634 1.706 -1.002 -0.593 1.595 16 H 1 -0.2099 0.0399 0.9769 0.8198 0.5516 0.1536 -0.5328 0.8331 -0.1485 -0.0027 -0.001 0.0037 -0.358 -0.136 0.495 -0.128 -0.049 0.177 -0.119 -0.046 0.165 17 C 13 0.8688 0.4857 0.0964 -0.2393 0.2412 0.9405 -0.4335 0.8402 -0.3258 -0.0483 -0.0306 0.0789 -6.483 -4.105 10.588 -2.313 -1.465 3.778 -2.163 -1.369 3.532 18 C 13 -0.54 0.8008 -0.2591 0.7708 0.3469 -0.5343 0.338 0.4883 0.8046 -0.0071 -0.0057 0.0128 -3.795 -3.049 6.843 -1.354 -1.088 2.442 -1.266 -1.017 2.283 19 H 1 -0.4233 0.8848 -0.1949 0.5846 0.4311 0.6873 -0.6921 -0.177 0.6997 -0.0098 -0.0059 0.0157 -5.216 -3.148 8.364 -1.861 -1.123 2.985 -1.74 -1.05 2.79 20 H 1 -0.0892 0.5105 0.8552 0.947 0.3094 -0.0859 -0.3085 0.8023 -0.5111 -0.42 -0.4175 0.8374 -56.357 -56.02 112.377 -20.11 -19.989 40.099 -18.799 -18.686 37.485 21 C 13 -0.6741 0.1977 0.7117 -0.301 0.8064 -0.5091 0.6745 0.5574 0.4841 -0.0516 -0.003 0.0546 -27.532 -1.601 29.133 -9.824 -0.571 10.395 -9.184 -0.534 9.718 22 H 1 0.3547 -0.3093 0.8823 0.8225 -0.3455 -0.4517 0.4446 0.886 0.1319 -0.0053 -0.0033 0.0086 -2.844 -1.754 4.598 -1.015 -0.626 1.641 -0.949 -0.585 1.534 23 H 1 0.8178 0.5053 0.2754 -0.3358 0.0304 0.9414 -0.4673 0.8624 -0.1945 -0.0014 -0.0012 0.0026 -0.734 -0.636 1.37 -0.262 -0.227 0.489 -0.245 -0.212 0.457 24 H 1 0.613 0.4393 0.6568 -0.3542 0.8958 -0.2685 0.7063 0.068 -0.7047 -0.0154 -0.0069 0.0223 -2.061 -0.931 2.992 -0.736 -0.332 1.068 -0.688 -0.31 0.998 25 C 13 -0.262 0.5493 0.7935 0.9314 0.3593 0.0588 -0.2528 0.7545 -0.6057 -0.4286 -0.4259 0.8545 31.015 30.815 -61.829 11.067 10.995 -22.062 10.345 10.279 -20.624 26 O 17 -0.1534 0.5703 0.8069 0.9332 0.3523 -0.0715 -0.3251 0.742 -0.5863 -0.0514 -0.0338 0.0852 3.716 2.448 -6.164 1.326 0.873 -2.199 1.239 0.817 -2.056 27 O 17 -0.2944 0.2959 0.9087 -0.19 0.9137 -0.3591 0.9366 0.2784 0.2128 -0.0031 -0.0015 0.0046 -0.42 -0.201 0.621 -0.15 -0.072 0.222 -0.14 -0.067 0.207 28 C 13 0.0319 0.7318 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-789.8476984 S2=0.758238 S2-1=0. S2A=0.750044 RMSD=7.520e-09 Dipole=1.1961765,2.194439,-0.6979207 Quadrupole=6.5315219,-0.7214154,-5.8101064,3.6314094,-0.3124316,-8.25122 PG=C01 [X(C13H16B1N2O2)] 0 1.710602565 1.4800030321 0.3982109167 0 3.2679015549 2.4747409232 -0.8793404796 0 2.1335669632 3.2166093109 -0.971314937 0 4.2401081863 2.6055072084 -1.3433508217 0 1.9180416292 4.1235933582 -1.5266249447 0 1.1991523559 2.5805169478 -0.1807725574 0 2.9783079953 1.4228922127 -0.0342162868 0 0.9349714398 0.5203399702 1.4403845643 0 0.9378485472 1.1515928282 2.5008337823 0 -0.5843280969 0.2902559526 0.9216738995 0 -1.6793015143 0.4386437692 1.7886865236 0 -0.8780454083 -0.0820921689 -0.4032480046 0 -2.991877642 0.2219320267 1.3661022998 0 -1.493502731 0.7317889349 2.8262815237 0 -2.1846416392 -0.2998887047 -0.8405174934 0 -0.057972519 -0.2140226663 -1.1188503297 0 -3.2501782111 -0.1482737917 0.0468919731 0 1.7862887947 -0.8983473891 1.7101071759 0 2.7601233908 -0.6581692564 2.1645416691 0 1.1754955495 -1.4189576401 2.4658883509 0 1.9449077449 -1.7525256623 0.5308154139 0 1.0926394376 -2.3225809389 0.152790755 0 3.5867550771 0.6224510479 0.1797647909 0 0.2294872859 2.846922121 -0.0506776286 0 3.1382214761 -1.9200725683 -0.2552912217 0 3.2764922188 -2.6701435799 -1.1990772754 0 4.1892537396 -1.1224552514 0.160321933 0 5.4206415114 -1.3430034452 -0.5037980338 0 5.7478865648 -2.3854045291 -0.382633514 0 5.3379268578 -1.133589791 -1.5809535129 0 6.1494411073 -0.6681657663 -0.0380194327 0 -2.3731132399 -0.5930277692 -1.8766856798 0 -3.8191616653 0.3446399557 2.0701689218 0 -4.2760715861 -0.3183927107 -0.2885987297