Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 62 63 323 (5D, 7F) def2SVP 96 96 C1[X(C11H17BN3O2)] C1[X(C11H17BN3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 216.94759999999997 0 2 AuxInfo=1/0/N:31,19,15,17,26,23,1,2,13,14,28,11,7,9,12,30,29/E:(3,4)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.4,16.1/rA:34nCCHHHHNHNHB4NC3C3C3HC3HC3HHHCHHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:-3.0611,.5749,-1.3884;-3.0612,-.8547,-.8165;-3.7824,1.22,-.8609;-3.3539,.5571,-2.4556;-3.3543,-.8368,.2506;-3.7824,-1.4998,-1.3443;-1.683,1.0129,-1.221;-1.4119,1.8733,-1.676;-1.6831,-1.2927,-.9835;-1.4123,-2.1534,-.5289;-.8497,-.14,-1.1022;.6002,-.1399,-1.1023;1.3312,1.0436,-.9266;1.3312,-1.3234,-1.2781;2.6957,1.0544,-.9249;.7399,1.9425,-.7534;2.6957,-1.3342,-1.2799;.74,-2.2223,-1.4513;3.4385,-.1399,-1.1024;3.2037,2.0089,-.7731;3.2037,-2.2887,-1.4317;4.5278,-.1399,-1.1024;-.7759,-.3477,-2.7389;-1.7561,-.3728,-3.2442;-.1139,.3465,-3.2848;-.1971,-1.6957,-2.7024;.8819,-1.842,-2.6122;-.9676,-2.9152,-2.6158;-2.3077,-2.7058,-2.6899;-.502,-4.0331,-2.4997;-3.1115,-3.8587,-2.5911;-2.9551,-4.3743,-1.6311;-4.1527,-3.521,-2.6673;-2.89,-4.5734,-3.3989; /usr/local/CompChem/Gaussian/g16/g16 Output=75_COOMe_adduct.log chk=75_COOMe_adduct.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 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 23 23 23 26 26 28 28 29 31 31 31 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 32 33 34 1.5398 1.1021 1.1067 1.4557 1.1067 1.1021 1.4557 1.0104 1.4275 1.0104 1.4274 1.4499 1.6515 1.4021 1.4021 1.3646 1.0898 1.3646 1.0898 1.4176 1.0919 1.4176 1.0919 1.0893 1.103 1.1037 1.4674 1.0926 1.4451 1.3584 1.2165 1.4089 1.1009 1.0972 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 11 24 24 25 23 23 27 26 26 29 28 29 29 29 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 26 26 26 28 28 28 29 31 31 31 31 31 31 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 25 26 26 27 28 28 29 30 30 31 32 33 34 33 34 34 111.4424 110.0717 103.6901 107.3328 112.8524 111.4815 110.0725 111.4426 103.6907 107.3321 111.4808 112.8522 117.2843 108.6186 124.6518 117.2856 108.6208 124.6754 108.5591 125.7164 92.5917 125.7245 90.3979 87.4332 121.4204 121.4218 117.1578 121.8814 115.6795 122.397 121.882 115.6804 122.3956 121.139 118.1854 120.673 121.1386 118.1855 120.6733 116.8012 121.5992 121.5996 114.6508 115.9681 96.2275 108.7087 109.9368 110.7054 120.9668 124.5003 114.1167 113.1197 125.2504 121.6273 115.6475 111.3082 106.5369 111.4074 109.8414 107.8901 109.8595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 7 7 7 9 9 9 12 12 12 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 24 24 25 25 23 23 27 27 26 30 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 26 26 26 26 28 28 29 29 29 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 28 28 28 28 29 29 31 31 31 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 27 28 27 28 27 28 29 30 29 30 31 31 32 33 34 -28.3017 90.6633 -147.661 -147.2669 -28.3019 93.3738 93.3737 -147.6613 -25.9855 169.6581 21.5695 -69.614 142.2974 51.2687 -96.8199 169.6985 21.5611 51.3082 -96.8292 -69.5731 142.2896 -8.8156 171.1764 82.4754 -153.989 26.0031 -62.698 -8.8014 171.2066 -101.6691 -154.0184 25.9896 113.1138 14.3337 -165.6709 -165.6756 14.3198 105.6812 -74.3234 -52.1288 75.9001 -167.4364 56.4694 -175.5016 -58.8382 -177.7856 -49.7567 66.9067 179.9864 2.2924 -0.0092 -177.7032 179.9963 2.3007 -0.0081 -177.7037 0.0176 -179.4068 177.5562 -1.8683 0.0169 -179.4071 177.5573 -1.8666 -0.0086 179.9926 179.4016 -0.5973 -0.0084 179.9904 179.4013 -0.5999 -84.842 87.3095 156.0872 -31.7613 35.9637 -151.8848 5.5015 -175.0896 178.1308 -2.4603 -179.1023 1.4646 60.2203 179.9463 -60.2496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 323 A 544 340 1306.5301945832 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 59 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00225 0.00341 0.00456 0.00569 0.00802 0.00913 0.01030 0.01260 0.01411 0.01585 0.01698 0.01854 0.01908 0.02047 0.02064 0.02186 0.02226 0.02290 0.02317 0.02464 0.02702 0.03157 0.03226 0.03689 0.04331 0.04720 0.05781 0.05953 0.06233 0.06916 0.07753 0.08166 0.08311 0.08511 0.09742 0.10194 0.10691 0.10802 0.11681 0.12405 0.13329 0.15351 0.15815 0.15991 0.15998 0.16008 0.16018 0.16044 0.16080 0.16144 0.16465 0.21408 0.21729 0.22004 0.22721 0.23776 0.24270 0.25987 0.26890 0.27883 0.31085 0.32923 0.32948 0.33371 0.33473 0.33541 0.33547 0.33633 0.33941 0.33993 0.34139 0.34590 0.34603 0.34864 0.34893 0.34956 0.35076 0.36172 0.38063 0.39432 0.39887 0.40193 0.41057 0.42843 0.43503 0.44602 0.45224 0.46003 0.46022 0.48966 0.50139 0.52096 0.53850 0.65463 0.97734 -3.17460678e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D81 D82 D83 D84 D85 D86 D87 2.90741 2.08254 2.08979 2.75042 2.09104 2.08372 2.75172 1.91016 2.69749 1.90932 2.70219 2.73706 7.13340 2.64950 2.64768 2.57997 2.05874 2.57686 2.05744 2.67611 2.06352 2.68117 2.06249 2.05865 2.06496 2.06443 2.51912 2.06557 2.80700 2.53335 2.27746 2.67685 2.07758 2.07184 2.07819 1.94455 1.92062 1.80843 1.88053 1.97051 1.93938 1.92359 1.94495 1.80714 1.87328 1.94725 1.96844 2.03982 1.89168 2.15026 2.05136 1.89107 2.17955 1.89523 2.18766 1.27960 2.20012 2.12689 1.34656 2.10879 2.12551 2.04659 2.12636 2.01969 2.13674 2.12563 2.02273 2.13193 2.11318 2.06327 2.10667 2.11451 2.06078 2.10780 2.03937 2.12193 2.12173 1.57478 2.04452 1.10813 2.06194 2.11325 2.10800 2.12878 2.16921 1.98517 1.97647 2.15977 2.14695 2.01868 1.91656 1.85501 1.93730 1.92789 1.90442 1.92247 -0.51525 1.56261 -2.60001 -2.59997 -0.52211 1.59846 1.60837 -2.59696 -0.47639 2.91984 0.39577 -1.25721 2.50191 0.85796 -1.66610 2.98459 0.39333 0.91614 -1.67512 -1.19388 2.49804 -0.16259 2.96006 1.90955 -2.63893 0.48371 -0.56679 -0.15929 3.00142 -1.58194 -2.70010 0.46061 2.16043 0.18606 -2.88076 -2.97775 0.23861 1.20679 -1.86003 -0.72987 1.40195 -2.91315 1.04795 -3.10342 -1.13533 -3.05907 -0.92725 1.04083 -3.03496 0.13602 0.03514 -3.07706 3.03178 -0.02980 -0.03759 -3.09917 -0.00704 -3.13545 3.10319 -0.02523 0.01196 -3.11434 3.06853 -0.05777 -0.01921 3.14137 3.10888 -0.01373 0.01680 3.13941 -3.14049 -0.01788 -1.86483 1.26708 -3.13571 -0.00380 0.00678 3.13869 -0.10001 3.04540 3.03262 -0.10516 -3.08791 0.04990 1.02629 3.11182 -1.08097 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00003 0.00008 -0.00015 -0.00005 0.00008 0.00004 0.00003 0.00001 -0.00003 -0.00004 0.00002 -0.00003 -0.00004 0.00012 0.00012 0.00002 0.00002 -0.00013 -0.00014 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00010 -0.00007 -0.00001 0.00002 0.00000 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 0.00011 0.00010 -0.00002 -0.00003 -0.00003 2.90742 2.08254 2.08979 2.75043 2.09104 2.08373 2.75172 1.91017 2.69749 1.90932 2.70219 2.73706 7.13349 2.64951 2.64768 2.57997 2.05874 2.57686 2.05744 2.67612 2.06352 2.68117 2.06249 2.05865 2.06495 2.06443 2.51912 2.06557 2.80701 2.53334 2.27745 2.67685 2.07758 2.07184 2.07819 1.94454 1.92063 1.80842 1.88055 1.97051 1.93937 1.92358 1.94495 1.80714 1.87328 1.94726 1.96844 2.03982 1.89167 2.15021 2.05135 1.89105 2.17952 1.89524 2.18765 1.27949 2.20012 2.12699 1.34655 2.10879 2.12550 2.04659 2.12636 2.01969 2.13674 2.12563 2.02273 2.13193 2.11318 2.06326 2.10667 2.11451 2.06078 2.10780 2.03937 2.12193 2.12172 1.57471 2.04459 1.10817 2.06192 2.11326 2.10800 2.12876 2.16921 1.98517 1.97647 2.15977 2.14694 2.01868 1.91655 1.85502 1.93730 1.92789 1.90443 1.92247 -0.51526 1.56259 -2.60002 -2.59999 -0.52214 1.59843 1.60835 -2.59698 -0.47641 2.91975 0.39579 -1.25731 2.50191 0.85787 -1.66609 2.98452 0.39335 0.91608 -1.67510 -1.19394 2.49806 -0.16259 2.96001 1.90963 -2.63885 0.48375 -0.56663 -0.15929 3.00146 -1.58184 -2.70003 0.46072 2.16061 0.18607 -2.88064 -2.97778 0.23869 1.20664 -1.86008 -0.72978 1.40199 -2.91312 1.04796 -3.10345 -1.13537 -3.05905 -0.92728 1.04080 -3.03484 0.13615 0.03516 -3.07705 3.03165 -0.02994 -0.03761 -3.09920 -0.00703 -3.13545 3.10319 -0.02523 0.01197 -3.11433 3.06855 -0.05775 -0.01923 3.14135 3.10887 -0.01374 0.01681 3.13943 -3.14049 -0.01787 -1.86493 1.26701 -3.13572 -0.00378 0.00678 3.13872 -0.10006 3.04537 3.03259 -0.10517 -3.08780 0.04999 1.02627 3.11179 -1.08101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000565 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.349907e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 23 23 23 26 26 28 28 29 31 31 31 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 32 33 34 1.5385 1.102 1.1059 1.4555 1.1065 1.1027 1.4561 1.0108 1.4274 1.0104 1.4299 1.4484 3.7748 1.4021 1.4011 1.3653 1.0894 1.3636 1.0888 1.4161 1.092 1.4188 1.0914 1.0894 1.0927 1.0924 1.3331 1.0931 1.4854 1.3406 1.2052 1.4165 1.0994 1.0964 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 11 24 24 25 23 23 27 26 26 29 28 29 29 29 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 26 26 26 28 28 28 29 31 31 31 31 31 31 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 25 26 26 27 28 28 29 30 30 31 32 33 34 33 34 34 111.4142 110.0436 103.6151 107.7466 112.9021 111.1181 110.2136 111.4374 103.5413 107.3311 111.5692 112.7836 116.8732 108.3853 123.2009 117.534 108.3501 124.8788 108.5888 125.3436 73.316 126.0577 121.8618 77.1523 120.8249 121.7825 117.261 121.8317 115.7198 122.426 121.7896 115.894 122.1507 121.076 118.2164 120.7032 121.1523 118.0738 120.7681 116.8473 121.5776 121.5659 90.2285 117.1425 63.4914 118.1403 121.0804 120.7793 121.9699 124.2863 113.7417 113.2431 123.7456 123.0109 115.6616 109.8106 106.2845 110.9991 110.46 109.1154 110.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 7 7 7 9 9 9 12 12 12 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 24 24 25 25 23 23 27 27 26 30 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 26 26 26 26 28 28 29 29 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 28 28 28 28 29 29 31 31 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 27 28 27 28 27 28 29 30 29 30 31 31 32 33 -29.5215 89.531 -148.9693 -148.9673 -29.9149 91.5848 92.1528 -148.7947 -27.295 167.2946 22.6762 -72.0326 143.349 49.1576 -95.4608 171.0043 22.5362 52.4907 -95.9774 -68.4046 143.1273 -9.3155 169.5989 109.4093 -151.1997 27.7147 -32.4748 -9.1267 171.9687 -90.6387 -154.7046 26.3908 123.7834 10.6604 -165.0556 -170.6125 13.6716 69.144 -106.572 -41.8183 80.3256 -166.9113 60.0432 -177.8129 -65.0498 -175.2717 -53.1278 59.6353 -173.8902 7.7935 2.0134 -176.3028 173.7081 -1.7076 -2.1536 -177.5694 -0.4032 -179.6481 177.7997 -1.4453 0.6855 -178.4385 175.8139 -3.3101 -1.1004 179.9873 178.1258 -0.7864 0.9625 179.8749 -179.9371 -1.0247 -106.847 72.5984 -179.6631 -0.2177 0.3885 179.8339 -5.7299 174.4888 173.7561 -6.0251 -176.9243 2.8588 58.8023 178.2944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0303926006 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 0 216.94759999999997 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0.000000 1.538535 0.000000 1.102035 2.195374 0.000000 1.105867 2.180895 1.783358 0.000000 2.183566 1.106533 2.382050 3.048889 0.000000 2.196137 1.102659 2.753663 2.381025 1.779665 0.000000 1.455461 2.353657 2.140383 2.121585 2.883212 3.279542 0.000000 2.114269 3.294373 2.600038 2.449570 3.846045 4.129108 1.010815 0.000000 2.352995 1.456147 3.279124 2.874996 2.128256 2.140044 2.320273 3.240262 0.000000 3.301730 2.121662 4.145325 3.830226 2.483509 2.586367 3.257377 4.178829 1.010368 0.000000 2.338065 2.340111 3.243776 2.911020 2.922732 3.244622 1.427449 2.153959 1.429935 2.172075 0.000000 3.733040 3.741470 4.595679 4.204577 4.235429 4.597946 2.554890 2.878826 2.565278 2.915509 1.448390 0.000000 4.412709 4.782211 5.104725 4.883511 5.194162 5.717798 3.000913 2.903431 3.818806 4.258195 2.478861 1.402057 0.000000 4.781440 4.451117 5.730948 5.150131 4.964562 5.129677 3.811381 4.201456 3.041056 2.983023 2.489692 1.401090 2.393406 0.000000 5.756721 6.069077 6.465120 6.160236 6.482226 6.967010 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3.854365 2.109845 3.419476 4.941167 1.091425 2.457572 2.188284 4.348433 0.000000 7.584946 7.638740 8.409014 7.907207 8.085612 8.418314 6.281571 6.203870 6.334992 6.360165 5.369340 3.925202 3.412084 3.413227 2.192699 4.335623 2.195001 4.333088 1.089391 2.544206 2.547494 0.000000 4.352730 5.229710 5.150486 3.912705 6.157849 5.666814 3.632220 3.071648 4.689640 5.470265 3.774831 3.730376 3.688009 4.390672 4.268422 3.733325 4.890401 4.819134 4.857290 4.694038 5.663604 5.618316 0.000000 3.887956 4.922138 4.591307 3.248802 5.876956 5.244433 3.491325 2.925044 4.679841 5.556301 3.933994 4.267958 4.360211 5.051375 5.143454 4.222790 5.743041 5.341214 5.811617 5.567978 6.520901 6.633626 1.092728 0.000000 5.065960 6.042790 5.755127 4.737387 6.886654 6.585679 4.158584 3.423365 5.482766 6.254244 4.382396 4.111361 3.682018 4.824953 4.033265 3.629106 5.103837 5.438936 4.759706 4.212672 5.928159 5.396347 1.092448 1.874438 0.000000 4.489370 4.981648 5.459491 4.137798 5.940563 5.372605 3.760758 3.519825 4.142141 4.745570 3.396240 3.143401 3.440983 3.425742 3.919248 3.851773 3.902144 3.741595 4.149583 4.590426 4.543200 4.928731 1.333059 2.115439 2.112098 0.000000 5.274988 5.632628 6.253239 5.072331 6.514776 6.102605 4.360013 4.143273 4.586340 5.032414 3.760004 3.069589 3.211590 3.051016 3.319934 3.853218 3.159772 3.531869 3.302293 4.004306 3.740913 3.966211 2.124809 3.098605 2.470877 1.093055 0.000000 4.159273 4.296670 5.222296 3.711854 5.336008 4.440654 3.832692 3.933521 3.472345 3.967987 3.266872 3.389658 4.194413 3.426735 4.850092 4.662911 4.193904 3.285312 4.876544 5.695444 4.643986 5.723146 2.492869 2.749431 3.483916 1.485403 2.169927 0.000000 3.447293 3.726810 4.436494 2.737304 4.828448 3.674007 3.560159 3.696590 3.361523 4.028794 3.387192 4.010222 4.840833 4.343742 5.733910 5.058600 5.313588 4.107181 5.973888 6.526510 5.833747 6.889838 2.770914 2.471259 3.862397 2.361203 3.315627 1.340589 0.000000 4.910867 4.690027 6.007632 4.576945 5.668781 4.746975 4.610551 4.873814 3.663344 3.853914 3.729184 3.670135 4.650281 3.236900 5.146166 5.314982 3.899484 2.829170 4.845694 6.092251 4.079347 5.619414 3.585883 3.946464 4.484311 2.376506 2.597100 1.205177 2.238311 0.000000 3.762849 3.586921 4.697989 3.068168 4.656422 3.139777 4.275030 4.659330 3.416685 3.879303 3.986937 4.797095 5.855044 4.946324 6.795466 6.113734 6.019545 4.407971 6.903813 7.675499 6.388667 7.834638 4.187386 3.817100 5.278617 3.664152 4.493742 2.334192 1.416526 2.624749 0.000000 3.562978 2.965893 4.532891 3.169839 3.962005 2.516785 4.059674 4.651733 2.650615 2.926147 3.521750 4.369981 5.589274 4.409470 6.558200 5.921029 5.574345 3.718672 6.591602 7.513067 5.900832 7.553786 4.669269 4.437970 5.728230 3.983640 4.663800 2.617353 2.066601 2.609966 1.099406 0.000000 3.584883 3.567420 4.337842 2.732215 4.587976 2.946811 4.410597 4.769841 3.831112 4.396778 4.437500 5.455557 6.446760 5.799163 7.495710 6.539819 6.938295 5.302416 7.752482 8.317921 7.381970 8.718039 4.620316 4.005778 5.691017 4.378916 5.318419 3.228096 2.019787 3.693879 1.096371 1.803717 0.000000 4.861409 4.618201 5.793497 4.142861 5.662166 4.101272 5.307552 5.643956 4.327192 4.639432 4.905834 5.534413 6.591996 5.464338 7.394756 6.953934 6.396970 4.856643 7.339501 8.289854 6.611153 8.187674 4.697805 4.412094 5.774950 4.050047 4.774892 2.657926 2.081451 2.631940 1.099731 1.791637 1.800584 0.000000 C11H17BN3O2(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 0 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:2.2648,1.9038,.8077;2.359,2.0453,-.7214;2.7236,2.7647,1.3205;2.7971,.9922,1.1375;2.3578,3.1143,-1.0072;3.2907,1.6023,-1.1105;.8346,1.794,1.0542;.5517,1.4952,1.9775;1.1661,1.3617,-1.2012;.9422,1.4464,-2.1827;.2053,1.3363,-.1425;-1.1707,.8972,-.2504;-2.0738,1.0986,.803;-1.6317,.1811,-1.3628;-3.3391,.5865,.7746;-1.7099,1.7113,1.6271;-2.8905,-.3412,-1.4097;-.9006,.0022,-2.1495;-3.7976,-.168,-.3326;-3.9954,.7845,1.6246;-3.1777,-.9106,-2.2955;-4.8053,-.5806,-.3637;.0372,-1.5127,2.3282;1.0636,-1.307,2.6418;-.7506,-1.4712,3.0839;-.2489,-1.8073,1.06;-1.2708,-2.0101,.7293;.758,-1.8815,-.0295;1.9844,-1.5024,.3569;.505,-2.2412,-1.1516;2.9709,-1.4885,-.6596;2.6639,-.8089,-1.4675;3.8936,-1.1306,-.1877;3.1235,-2.4954,-1.0745; 0.6439055 0.4073789 0.3403544 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= 340 339 339 339 340 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= 339 339 339 339 339 MxSgAt= 34 MxSgA2= 34. 1 0.8464 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 H H H H N H N H B N C C C H C H C H H H C H H C H C O O C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00025 0.00599 0.00045 0.00042 0.00013 0.00014 -0.00665 0.00004 -0.02663 0.00077 0.01104 -0.03270 0.02429 0.06328 -0.02384 -0.00221 -0.01692 -0.00466 0.04465 0.00085 0.00146 -0.00322 -0.16412 0.00233 0.00616 0.13251 -0.01074 -0.03536 0.00457 0.04436 -0.00083 0.00081 0.00001 0.00048 -0.27602 6.73661 2.01620 1.85961 0.57922 0.64380 -2.14970 0.18792 -8.60567 3.42263 15.82829 -10.56406 27.30446 71.14278 -26.80282 -9.87689 -19.01677 -20.80898 50.20047 3.81208 6.52837 -14.38149 -184.50272 10.43264 27.52163 148.96515 -47.99362 -39.75403 -2.77032 -26.89151 -0.93812 3.62753 0.04295 2.14126 -0.09849 2.40379 0.71943 0.66356 0.20668 0.22972 -0.76707 0.06705 -3.07072 1.22128 5.64793 -3.76952 9.74291 25.38551 -9.56391 -3.52432 -6.78565 -7.42516 17.91277 1.36024 2.32948 -5.13167 -65.83516 3.72263 9.82040 53.15447 -17.12532 -14.18523 -0.98852 -9.59556 -0.33474 1.29439 0.01533 0.76405 -0.09207 2.24709 0.67253 0.62030 0.19321 0.21475 -0.71706 0.06268 -2.87054 1.14167 5.27975 -3.52379 9.10779 23.73068 -8.94046 -3.29458 -6.34331 -6.94113 16.74507 1.27157 2.17763 -4.79715 -61.54348 3.47995 9.18023 49.68943 -16.00895 -13.26052 -0.92408 -8.97004 -0.31292 1.21001 0.01433 0.71425 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 -0.000293 -0.001429 -0.000261 -0.000608 -0.000219 0.001320 0.000637 -0.001315 0.020033 0.000741 -0.010606 -0.086570 -0.079976 -0.071391 0.033779 -0.010233 0.056007 0.020145 -0.105664 0.001122 0.006875 0.009985 0.035170 -0.008003 -0.001638 -0.294753 0.032665 -0.001220 -0.021296 -0.229467 0.003379 0.002555 0.002486 0.003764 0.001409 0.006161 0.001190 0.001630 0.000370 0.000301 -0.001962 0.001029 0.025339 -0.005980 -0.000919 -0.027822 -0.074330 -0.115784 0.034723 0.011896 0.034627 -0.019422 -0.115096 0.001930 -0.002307 -0.008640 0.030548 0.009805 0.007171 -0.169036 -0.015382 -0.007548 -0.028104 -0.151090 -0.002561 -0.001850 -0.001128 -0.001586 -0.001117 -0.004732 -0.000928 -0.001022 -0.000150 -0.001621 0.001325 0.000286 -0.045372 0.005239 0.011525 0.114392 0.154306 0.187175 -0.068502 -0.001663 -0.090634 -0.000723 0.220760 -0.003052 -0.004569 -0.001344 -0.065719 -0.001803 -0.005533 0.463788 -0.017283 0.008768 0.049400 0.380558 -0.000818 -0.000705 -0.001358 -0.002179 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 0.001291 0.004906 0.000951 0.001018 0.001037 0.002080 -0.005038 0.001329 0.007886 0.001865 -0.007344 -0.024489 -0.003011 -0.018379 0.004131 -0.000300 0.007689 -0.000123 -0.006136 0.002200 0.002890 0.014305 0.020673 0.001209 -0.004777 -0.060709 0.034975 -0.013366 -0.002626 -0.020909 0.000787 0.000450 0.000952 -0.000758 0.000807 -0.000885 0.000007 0.000409 -0.000926 -0.000538 0.006040 0.000092 -0.000849 -0.005724 0.016450 -0.064711 0.024011 -0.013731 -0.006987 0.001280 -0.016928 0.031070 0.052695 0.000005 0.000017 0.000997 -0.037524 -0.003335 0.006130 0.187598 0.022072 0.001171 0.009882 0.049031 -0.001153 -0.002230 -0.000442 0.000207 -0.000709 -0.002583 -0.000190 0.000383 -0.001346 -0.000880 -0.002877 0.000425 0.002697 -0.006033 -0.021876 -0.091374 -0.021619 -0.011732 0.014008 0.001059 0.013178 0.017200 -0.050871 0.000376 0.000266 -0.003071 0.065090 0.006429 0.009708 -0.370485 -0.017149 -0.004607 -0.035281 -0.220744 -0.000068 0.000064 -0.000084 0.000118 -0.5806 0.3603 0.7302 0.6802 -0.2783 0.6782 0.4476 0.8903 -0.0835 -0.0021 -0.0 0.0021 -0.283 -0.002 0.285 -0.101 -0.001 0.102 -0.094 -0.001 0.095 1 C 13 -0.1147 0.264 0.9577 0.8966 -0.3876 0.2142 0.4277 0.8832 -0.1923 -0.0053 -0.0038 0.0091 -0.716 -0.505 1.221 -0.256 -0.18 0.436 -0.239 -0.168 0.407 2 C 13 -0.2879 0.2086 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0.005355497 0.004919367 0.000348082 0.011528619 -0.000075188 0.000317033 -0.000413604 -0.000495115 0.000448746 -0.000959664 -0.003561325 0.001386375 0.000178965 0.001695458 0.000212830 -0.001011200 -0.032124994 0.045377438 0.049281024 -0.001029977 -0.002199343 -0.002084117 -0.047645044 -0.003341286 0.098366096 -0.004447900 0.003150025 0.009367233 -0.009991317 0.001696690 -0.042343085 0.079064036 0.023530616 0.065395301 -0.023421697 -0.028251834 -0.001929528 0.001032116 0.030414316 0.076928070 0.021593130 -0.005790123 -0.004388310 -0.001386640 -0.001291376 0.001260644 0.033027347 0.015533018 0.000673915 0.019185105 -0.006587048 0.070359230 -0.023319524 -0.003426465 -0.003906422 0.000305581 -0.000603532 -0.000249931 0.000019101 0.000066650 0.002102708 0.000280467 -0.000316011 0.000607998 0.045597924 -0.057637292 -0.112548067 0.000057860 0.002249940 0.013001796 0.000844522 0.002793366 -0.001177787 -0.040638322 0.009648172 -0.112837357 -0.022380886 -0.000416617 -0.081395443 -0.010701520 -0.000388018 -0.016755166 0.001381597 -0.024918947 -0.025234886 0.005038495 -0.001409759 0.005625751 0.001302056 -0.001316338 -0.003864535 -0.000078282 -0.000110882 0.000796619 -0.000000331 0.000085076 -0.000091542 -0.000707304 -0.000900658 0.000361176 0.112837357 0.029441565 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8797 0.8842 0.8072 0.7773 0.7780 0.7776 0.7798 0.7808 0.7811 0.7813 0.7813 0.7813 0.7810 0.7808 0.7808 0.7807 0.7807 0.7807 0.7808 0.7809 0.7809 0.7809 0.7808 0.7808 0.7808 0.7808 0.7808 0.7808 0.7808 0.7808 0.7809 0.7811 0.7809 0.7812 0.7810 0.7809 0.7813 0.7809 0.7808 0.7809 0.7809 0.7810 0.7808 0.7812 0.7810 0.7810 0.7809 0.7809 0.7809 0.7809 0.7809 0.7809 0.7810 0.7809 0.7810 0.7810 0.7810 open 1 1 1 -768.213124958286 -768.213125820205 -0.000000861919 -768.213125878756 -0.000000058551 -768.213125881368 -0.000000002612 -768.213125883105 -0.000000001737 -768.213125883196 -0.000000000091 -768.213125883231 -0.000000000035 -768.213125883243 -0.000000000012 -768.213125883 8 0.7810 7.602469371972e+02 -4.296828230687e+03 1.513353754731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624202 LenY= 1572508161 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. 0.7810 (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 H H H H N H N H B N C C C H C H C H H H C H H C H C O O C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00081 -0.00069 0.00024 0.00028 0.00028 0.00014 0.00341 -0.00005 0.00263 -0.00011 -0.00037 0.03783 0.05046 0.04855 -0.04978 -0.00490 -0.04717 -0.00478 0.09339 0.00173 0.00151 -0.00781 0.00063 -0.00002 0.00002 -0.00020 -0.00002 0.00050 0.00061 0.00261 0.00004 0.00005 0.00000 0.00003 -0.91603 -0.77321 1.06270 1.24594 1.24326 0.62458 1.10110 -0.21605 0.85021 -0.47310 -0.53204 12.22262 56.72477 54.58494 -55.96696 -21.91771 -53.02466 -21.37735 104.98455 7.73957 6.74876 -34.90961 0.71094 -0.09291 0.09638 -0.22280 -0.09450 0.56151 -0.36683 -1.58462 0.04723 0.20483 0.00415 0.14393 -0.32686 -0.27590 0.37920 0.44458 0.44363 0.22287 0.39290 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2.41205 2.42627 2.43552 2.43921 2.44150 2.47167 2.48799 2.49943 2.51402 2.51729 2.52488 2.54510 2.54767 2.57461 2.60115 2.68239 2.70721 2.72541 2.72967 2.73834 2.75743 2.76004 2.79642 2.79913 2.81028 2.81279 2.82172 2.82935 2.83658 2.86703 2.87599 2.90294 2.90752 2.92383 2.97884 2.98649 2.99994 3.01307 3.04300 3.04792 3.05528 3.06066 3.06991 3.08240 3.10288 3.14139 3.18528 3.18994 3.21084 3.28122 3.29985 3.32209 3.35439 3.39776 3.50901 3.53930 3.57168 3.73995 3.74577 3.78601 -19.29979 -19.23747 -14.46161 -14.42660 -14.42252 -10.42151 -10.35010 -10.33020 -10.32744 -10.31840 -10.31669 -10.31542 -10.31115 -10.29437 -10.29086 -10.27435 -6.86357 -1.19978 -1.10312 -1.03583 -1.01392 -0.93662 -0.88883 -0.87635 -0.83938 -0.81220 -0.80109 -0.71310 -0.71065 -0.70876 -0.67985 -0.65055 -0.64810 -0.63469 -0.59693 -0.58475 -0.56193 -0.55885 -0.55649 -0.55378 -0.53722 -0.53045 -0.51733 -0.51046 -0.50449 -0.49268 -0.49056 -0.47419 -0.47109 -0.46715 -0.45618 -0.44689 -0.43949 -0.42894 -0.42373 -0.38505 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1.29952 1.30406 1.31899 1.33130 1.34277 1.35236 1.37038 1.37534 1.39624 1.39896 1.41976 1.43032 1.43880 1.44365 1.45479 1.47770 1.51026 1.52813 1.54620 1.58537 1.61066 1.63889 1.66181 1.67489 1.68632 1.71049 1.74321 1.74945 1.76060 1.76578 1.79105 1.79336 1.80398 1.81309 1.82199 1.82667 1.83536 1.84069 1.85224 1.85792 1.86612 1.87234 1.88129 1.88705 1.89719 1.90491 1.91265 1.91861 1.92455 1.93861 1.94530 1.95597 1.95979 1.97851 2.00144 2.00751 2.01335 2.02276 2.03240 2.03891 2.05242 2.06425 2.07464 2.07846 2.08087 2.09285 2.09669 2.11754 2.13163 2.14614 2.16279 2.19320 2.20231 2.22060 2.22918 2.23571 2.26726 2.27617 2.28250 2.32179 2.33315 2.36646 2.39959 2.41247 2.42861 2.44036 2.44414 2.44816 2.47222 2.49463 2.50050 2.51855 2.52226 2.52728 2.54610 2.54905 2.57770 2.60154 2.68648 2.70892 2.73015 2.73409 2.73974 2.75982 2.76147 2.79771 2.80357 2.81246 2.81745 2.82497 2.83240 2.83920 2.86836 2.88068 2.90544 2.90791 2.92446 2.97926 2.98778 3.00098 3.01504 3.04353 3.05007 3.06128 3.06204 3.07218 3.08254 3.10441 3.14146 3.18816 3.19172 3.21248 3.28259 3.29994 3.32216 3.35443 3.39884 3.51178 3.54006 3.57172 3.74000 3.74885 3.78604 2-A. 1.03911107e+00 5.12121475e-01 5.50129153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6412 1.3017 1.3983 3.2596 -93.2794 -105.8741 -92.5816 3.2017 -3.7144 -2.5037 3.9656 -8.6290 4.6635 3.2017 -3.7144 -2.5037 48.6380 -3.2316 3.4567 19.5237 -15.5928 -0.7284 5.2710 7.4688 3.0394 -5.1659 -2625.5716 -1458.7390 -772.6804 13.9651 -49.0946 -0.0508 -7.1775 -11.3572 1.1296 -679.3079 -576.1220 -382.8111 40.7084 -12.7664 11.1840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -768.2131259 0.780957 0. 0.750594 7.896E-9 2.445E-6 2.7204071,-1.8659585,-0.8544485,2.5394146,-1.7475425,-5.6907423 C01 [X(C11H17B1N3O2)] -1.1967429 0.449085 -0.1038813 -0.000006079 0.000000621 -0.000002962 0.000004702 -0.000001232 0.000001892 0.000001358 0.000000347 0.000001729 0.000002089 -0.000002069 -0.000001778 -0.000000311 0.000000889 0.000000038 -0.000000847 -0.000001146 0.000000806 0.000000798 0.000003214 0.000003195 0.000002548 -0.000000796 0.000000056 -0.000004055 -0.000009083 -0.000001293 0.000000117 0.000001625 0.000002325 0.000003710 0.000006132 -0.000006400 0.000000765 -0.000000607 0.000008157 0.000000404 -0.000000735 -0.000003237 -0.000003797 -0.000001047 -0.000003071 -0.000000780 0.000000520 -0.000000691 -0.000000184 0.000000159 0.000000529 0.000001914 0.000000635 -0.000001383 0.000000864 0.000000790 0.000000830 0.000000347 -0.000002604 0.000000829 0.000000283 -0.000000462 -0.000000324 -0.000000358 -0.000000824 -0.000000858 0.000000139 -0.000000668 -0.000001007 0.000000623 -0.000001720 0.000001745 0.000000685 0.000003235 0.000000135 -0.000001822 0.000000767 -0.000003149 0.000003091 0.000000150 0.000005767 0.000000366 0.000001438 -0.000001818 -0.000005114 -0.000001882 -0.000002272 0.000002967 -0.000002272 0.000001158 -0.000002148 0.000001658 -0.000002095 0.000000187 0.000002135 -0.000000012 -0.000000091 0.000001776 0.000002774 -0.000000927 0.000000186 0.000001056 -0.000001445 0.000000868 -0.000000674 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:-3.234,.14,-1.0756;-3.1673,-.9182,.0393;-3.9596,.9335,-.8342;-3.5514,-.3295,-2.0252;-3.4048,-.4585,1.0174;-3.8969,-1.7276,-.1291;-1.8667,.6307,-1.1645;-1.6356,1.1959,-1.97;-1.7881,-1.3823,-.0133;-1.4712,-1.9902,.729;-.9948,-.3672,-.6337;.45,-.3569,-.7344;1.1304,.781,-1.1907;1.2164,-1.4993,-.4686;2.4778,.7745,-1.4104;.5201,1.6727,-1.3296;2.5626,-1.5274,-.6841;.6613,-2.3819,-.1551;3.251,-.3887,-1.1766;2.9483,1.6957,-1.7603;3.0961,-2.4575,-.4806;4.3265,-.403,-1.3493;-.414,-.2932,-4.3628;-1.4899,-.2061,-4.5331;.2346,.4957,-4.7506;.0962,-1.3322,-3.7017;1.1692,-1.4313,-3.5185;-.7117,-2.4445,-3.139;-2.0331,-2.2484,-3.2521;-.235,-3.4259,-2.6271;-2.8533,-3.2465,-2.6711;-2.6316,-3.3327,-1.5977;-3.8889,-2.9206,-2.8236;-2.6882,-4.2215,-3.1523; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 96 C1[X(C11H17BN3O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:-3.234,.14,-1.0756;-3.1673,-.9182,.0393;-3.9596,.9335,-.8342;-3.5514,-.3295,-2.0252;-3.4048,-.4585,1.0174;-3.8969,-1.7276,-.1291;-1.8667,.6307,-1.1645;-1.6356,1.1959,-1.97;-1.7881,-1.3823,-.0133;-1.4712,-1.9902,.729;-.9948,-.3672,-.6337;.45,-.3569,-.7344;1.1304,.781,-1.1907;1.2164,-1.4993,-.4686;2.4778,.7745,-1.4104;.5201,1.6727,-1.3296;2.5626,-1.5274,-.6841;.6613,-2.3819,-.1551;3.251,-.3887,-1.1766;2.9483,1.6957,-1.7603;3.0961,-2.4575,-.4806;4.3265,-.403,-1.3493;-.414,-.2932,-4.3628;-1.4899,-.2061,-4.5331;.2346,.4957,-4.7506;.0962,-1.3322,-3.7017;1.1692,-1.4313,-3.5185;-.7117,-2.4445,-3.139;-2.0331,-2.2484,-3.2521;-.235,-3.4259,-2.6271;-2.8533,-3.2465,-2.6711;-2.6316,-3.3327,-1.5977;-3.8889,-2.9206,-2.8236;-2.6882,-4.2215,-3.1523; 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 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "75_COOMe_adduct.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 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 23 23 23 26 26 28 28 29 31 31 31 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 32 33 34 1.5385 1.102 1.1059 1.4555 1.1065 1.1027 1.4561 1.0108 1.4274 1.0104 1.4299 1.4484 3.7748 1.4021 1.4011 1.3653 1.0894 1.3636 1.0888 1.4161 1.092 1.4188 1.0914 1.0894 1.0927 1.0924 1.3331 1.0931 1.4854 1.3406 1.2052 1.4165 1.0994 1.0964 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 11 24 24 25 23 23 27 26 26 29 28 29 29 29 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 26 26 26 28 28 28 29 31 31 31 31 31 31 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 25 26 26 27 28 28 29 30 30 31 32 33 34 33 34 34 111.4142 110.0436 103.6151 107.7466 112.9021 111.1181 110.2136 111.4374 103.5413 107.3311 111.5692 112.7836 116.8732 108.3853 123.2009 117.534 108.3501 124.8788 108.5888 125.3436 73.316 126.0577 121.8618 77.1523 120.8249 121.7825 117.261 121.8317 115.7198 122.426 121.7896 115.894 122.1507 121.076 118.2164 120.7032 121.1523 118.0738 120.7681 116.8473 121.5776 121.5659 90.2285 117.1425 63.4914 118.1403 121.0804 120.7793 121.9699 124.2863 113.7417 113.2431 123.7456 123.0109 115.6616 109.8106 106.2845 110.9991 110.46 109.1154 110.1494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D81 D82 D83 D84 D85 D86 D87 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 7 7 7 9 9 9 12 12 12 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 24 24 25 25 23 23 27 27 26 30 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 26 26 26 26 28 28 29 29 29 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 28 28 28 28 29 29 31 31 31 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 27 28 27 28 27 28 29 30 29 30 31 31 32 33 34 -29.5215 89.531 -148.9693 -148.9673 -29.9149 91.5848 92.1528 -148.7947 -27.295 167.2946 22.6762 -72.0326 143.349 49.1576 -95.4608 171.0043 22.5362 52.4907 -95.9774 -68.4046 143.1273 -9.3155 169.5989 109.4093 -151.1997 27.7147 -32.4748 -9.1267 171.9687 -90.6387 -154.7046 26.3908 123.7834 10.6604 -165.0556 -170.6125 13.6716 69.144 -106.572 -41.8183 80.3256 -166.9113 60.0432 -177.8129 -65.0498 -175.2717 -53.1278 59.6353 -173.8902 7.7935 2.0134 -176.3028 173.7081 -1.7076 -2.1536 -177.5694 -0.4032 -179.6481 177.7997 -1.4453 0.6855 -178.4385 175.8139 -3.3101 -1.1004 179.9873 178.1258 -0.7864 0.9625 179.8749 -179.9371 -1.0247 -106.847 72.5984 -179.6631 -0.2177 0.3885 179.8339 -5.7299 174.4888 173.7561 -6.0251 -176.9243 2.8588 58.8023 178.2944 -61.9352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00196 0.00314 0.00345 0.00375 0.00454 0.00496 0.00658 0.00948 0.00997 0.01192 0.01236 0.01492 0.01561 0.01598 0.01798 0.01806 0.01885 0.02167 0.02300 0.02355 0.02687 0.02753 0.03063 0.03185 0.03911 0.04625 0.04691 0.05458 0.05635 0.05699 0.06445 0.07260 0.07483 0.07990 0.08153 0.08252 0.08379 0.08744 0.09337 0.10529 0.10804 0.11067 0.11291 0.11668 0.11756 0.12393 0.12748 0.13274 0.14701 0.17283 0.18404 0.18882 0.18950 0.19167 0.21055 0.21173 0.24333 0.24508 0.24739 0.26321 0.28513 0.29053 0.30025 0.32005 0.32466 0.32878 0.33256 0.33681 0.34088 0.34529 0.35367 0.35771 0.36126 0.36359 0.36516 0.36583 0.36634 0.36739 0.37052 0.37132 0.37389 0.37607 0.37697 0.38424 0.40387 0.41352 0.44314 0.44928 0.47157 0.48355 0.48578 0.49900 0.56167 0.66406 0.93083 Angle between quadratic step and forces= 69.38 degrees. 1 2 0.00027777 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 A59 A60 A61 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 D81 D82 D83 D84 D85 D86 D87 2.90741 2.08254 2.08979 2.75042 2.09104 2.08372 2.75172 1.91016 2.69749 1.90932 2.70219 2.73706 7.13340 2.64950 2.64768 2.57997 2.05874 2.57686 2.05744 2.67611 2.06352 2.68117 2.06249 2.05865 2.06496 2.06443 2.51912 2.06557 2.80700 2.53335 2.27746 2.67685 2.07758 2.07184 2.07819 1.94455 1.92062 1.80843 1.88053 1.97051 1.93938 1.92359 1.94495 1.80714 1.87328 1.94725 1.96844 2.03982 1.89168 2.15026 2.05136 1.89107 2.17955 1.89523 2.18766 1.27960 2.20012 2.12689 1.34656 2.10879 2.12551 2.04659 2.12636 2.01969 2.13674 2.12563 2.02273 2.13193 2.11318 2.06327 2.10667 2.11451 2.06078 2.10780 2.03937 2.12193 2.12173 1.57478 2.04452 1.10813 2.06194 2.11325 2.10800 2.12878 2.16921 1.98517 1.97647 2.15977 2.14695 2.01868 1.91656 1.85501 1.93730 1.92789 1.90442 1.92247 -0.51525 1.56261 -2.60001 -2.59997 -0.52211 1.59846 1.60837 -2.59696 -0.47639 2.91984 0.39577 -1.25721 2.50191 0.85796 -1.66610 2.98459 0.39333 0.91614 -1.67512 -1.19388 2.49804 -0.16259 2.96006 1.90955 -2.63893 0.48371 -0.56679 -0.15929 3.00142 -1.58194 -2.70010 0.46061 2.16043 0.18606 -2.88076 -2.97775 0.23861 1.20679 -1.86003 -0.72987 1.40195 -2.91315 1.04795 -3.10342 -1.13533 -3.05907 -0.92725 1.04083 -3.03496 0.13602 0.03514 -3.07706 3.03178 -0.02980 -0.03759 -3.09917 -0.00704 -3.13545 3.10319 -0.02523 0.01196 -3.11434 3.06853 -0.05777 -0.01921 3.14137 3.10888 -0.01373 0.01680 3.13941 -3.14049 -0.01788 -1.86483 1.26708 -3.13571 -0.00380 0.00678 3.13869 -0.10001 3.04540 3.03262 -0.10516 -3.08791 0.04990 1.02629 3.11182 -1.08097 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00010 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00003 -0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00011 -0.00008 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00022 0.00015 0.00012 -0.00004 0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00005 -0.00006 -0.00005 -0.00008 -0.00009 -0.00009 -0.00006 -0.00008 -0.00007 -0.00006 0.00006 -0.00008 0.00004 -0.00006 0.00006 -0.00022 0.00004 -0.00020 0.00006 -0.00020 0.00006 -0.00004 -0.00007 0.00007 0.00006 0.00004 0.00018 -0.00000 0.00002 -0.00002 0.00027 0.00029 0.00025 -0.00008 0.00020 -0.00011 0.00017 -0.00018 0.00009 0.00023 0.00010 0.00012 0.00022 0.00010 0.00011 0.00016 0.00004 0.00005 0.00030 0.00030 0.00004 0.00004 -0.00030 -0.00033 -0.00004 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00003 0.00001 -0.00021 -0.00015 0.00000 0.00007 0.00002 0.00009 -0.00007 -0.00007 -0.00001 -0.00001 0.00010 0.00009 -0.00007 -0.00009 -0.00010 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00010 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00003 -0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00011 -0.00008 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00022 0.00015 0.00012 -0.00004 0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00005 -0.00006 -0.00005 -0.00008 -0.00009 -0.00009 -0.00006 -0.00008 -0.00007 -0.00006 0.00006 -0.00008 0.00004 -0.00006 0.00006 -0.00022 0.00004 -0.00020 0.00006 -0.00020 0.00006 -0.00004 -0.00007 0.00007 0.00006 0.00004 0.00018 -0.00000 0.00002 -0.00002 0.00027 0.00029 0.00025 -0.00008 0.00020 -0.00011 0.00017 -0.00018 0.00009 0.00023 0.00010 0.00012 0.00022 0.00010 0.00011 0.00016 0.00004 0.00005 0.00030 0.00030 0.00004 0.00004 -0.00030 -0.00033 -0.00004 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00003 0.00001 -0.00021 -0.00015 0.00000 0.00007 0.00002 0.00009 -0.00007 -0.00007 -0.00001 -0.00001 0.00010 0.00009 -0.00007 -0.00009 -0.00010 2.90742 2.08254 2.08978 2.75044 2.09104 2.08373 2.75172 1.91017 2.69748 1.90932 2.70222 2.73705 7.13350 2.64951 2.64767 2.57997 2.05874 2.57686 2.05744 2.67612 2.06352 2.68117 2.06249 2.05865 2.06496 2.06443 2.51912 2.06557 2.80701 2.53334 2.27745 2.67685 2.07758 2.07184 2.07819 1.94454 1.92063 1.80841 1.88056 1.97051 1.93936 1.92357 1.94496 1.80714 1.87328 1.94726 1.96844 2.03983 1.89167 2.15020 2.05131 1.89103 2.17947 1.89525 2.18766 1.27959 2.20010 2.12700 1.34648 2.10878 2.12549 2.04659 2.12636 2.01968 2.13675 2.12563 2.02274 2.13193 2.11317 2.06327 2.10667 2.11451 2.06077 2.10780 2.03937 2.12193 2.12173 1.57457 2.04467 1.10825 2.06190 2.11327 2.10802 2.12876 2.16920 1.98519 1.97647 2.15976 2.14694 2.01868 1.91654 1.85502 1.93730 1.92788 1.90445 1.92246 -0.51529 1.56255 -2.60006 -2.60005 -0.52221 1.59837 1.60831 -2.59703 -0.47646 2.91978 0.39583 -1.25729 2.50196 0.85790 -1.66604 2.98437 0.39337 0.91593 -1.67507 -1.19409 2.49810 -0.16262 2.95999 1.90962 -2.63887 0.48375 -0.56662 -0.15929 3.00145 -1.58196 -2.69984 0.46090 2.16067 0.18598 -2.88057 -2.97786 0.23878 1.20661 -1.85994 -0.72964 1.40205 -2.91303 1.04817 -3.10333 -1.13522 -3.05890 -0.92721 1.04089 -3.03466 0.13632 0.03518 -3.07703 3.03147 -0.03014 -0.03763 -3.09924 -0.00703 -3.13545 3.10319 -0.02523 0.01197 -3.11433 3.06857 -0.05773 -0.01925 3.14135 3.10885 -0.01374 0.01683 3.13943 -3.14046 -0.01787 -1.86504 1.26693 -3.13571 -0.00373 0.00680 3.13878 -0.10008 3.04534 3.03260 -0.10516 -3.08781 0.04999 1.02622 3.11173 -1.08107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001138 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.309539e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 7 7 9 9 11 11 12 12 13 13 14 14 15 15 17 17 19 23 23 23 26 26 28 28 29 31 31 31 2 3 4 7 5 6 9 8 11 10 11 12 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 32 33 34 1.5385 1.102 1.1059 1.4555 1.1065 1.1027 1.4561 1.0108 1.4274 1.0104 1.4299 1.4484 3.7748 1.4021 1.4011 1.3653 1.0894 1.3636 1.0888 1.4161 1.092 1.4188 1.0914 1.0894 1.0927 1.0924 1.3331 1.0931 1.4854 1.3406 1.2052 1.4165 1.0994 1.0964 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 5 5 6 1 1 8 2 2 10 7 7 7 9 9 12 11 11 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 11 24 24 25 23 23 27 26 26 29 28 29 29 29 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 26 26 26 28 28 28 29 31 31 31 31 31 31 3 4 7 4 7 7 5 6 9 6 9 9 8 11 11 10 11 11 9 12 23 12 23 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 25 26 26 27 28 28 29 30 30 31 32 33 34 33 34 34 111.4142 110.0436 103.6151 107.7466 112.9021 111.1181 110.2136 111.4374 103.5413 107.3311 111.5692 112.7836 116.8732 108.3853 123.2009 117.534 108.3501 124.8788 108.5888 125.3436 73.316 126.0577 121.8618 77.1523 120.8249 121.7825 117.261 121.8317 115.7198 122.426 121.7896 115.894 122.1507 121.076 118.2164 120.7032 121.1523 118.0738 120.7681 116.8473 121.5776 121.5659 90.2285 117.1425 63.4914 118.1403 121.0804 120.7793 121.9699 124.2863 113.7417 113.2431 123.7456 123.0109 115.6616 109.8106 106.2845 110.9991 110.46 109.1154 110.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 3 3 3 4 4 4 7 7 7 2 2 3 3 4 4 1 1 5 5 6 6 1 1 1 8 8 8 2 2 2 10 10 10 7 7 9 9 23 23 7 7 7 9 9 9 12 12 12 11 11 14 14 11 11 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 24 24 25 25 23 23 27 27 26 30 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 26 26 26 26 28 28 29 29 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 28 28 28 28 29 29 31 31 5 6 9 5 6 9 5 6 9 8 11 8 11 8 11 10 11 10 11 10 11 9 12 23 9 12 23 7 12 23 7 12 23 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 27 28 27 28 27 28 29 30 29 30 31 31 32 33 -29.5215 89.531 -148.9693 -148.9673 -29.9149 91.5848 92.1528 -148.7947 -27.295 167.2946 22.6762 -72.0326 143.349 49.1576 -95.4608 171.0043 22.5362 52.4907 -95.9774 -68.4046 143.1273 -9.3155 169.5989 109.4093 -151.1997 27.7147 -32.4748 -9.1267 171.9687 -90.6387 -154.7046 26.3908 123.7834 10.6604 -165.0556 -170.6125 13.6716 69.144 -106.572 -41.8183 80.3256 -166.9113 60.0432 -177.8129 -65.0498 -175.2717 -53.1278 59.6353 -173.8902 7.7935 2.0134 -176.3028 173.7081 -1.7076 -2.1536 -177.5694 -0.4032 -179.6481 177.7997 -1.4453 0.6855 -178.4385 175.8139 -3.3101 -1.1004 179.9873 178.1258 -0.7864 0.9625 179.8749 -179.9371 -1.0247 -106.847 72.5984 -179.6631 -0.2177 0.3885 179.8339 -5.7299 174.4888 173.7561 -6.0251 -176.9243 2.8588 58.8023 178.2944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 340 A 323 A 323 544 340 63 62 1255.0440226342 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 -0.0296097580 0.000000 1.538535 0.000000 1.102035 2.195374 0.000000 1.105867 2.180895 1.783358 0.000000 2.183566 1.106533 2.382050 3.048889 0.000000 2.196137 1.102659 2.753663 2.381025 1.779665 0.000000 1.455461 2.353657 2.140383 2.121585 2.883212 3.279542 0.000000 2.114269 3.294373 2.600038 2.449570 3.846045 4.129108 1.010815 0.000000 2.352995 1.456147 3.279124 2.874996 2.128256 2.140044 2.320273 3.240262 0.000000 3.301730 2.121662 4.145325 3.830226 2.483509 2.586367 3.257377 4.178829 1.010368 0.000000 2.338065 2.340111 3.243776 2.911020 2.922732 3.244622 1.427449 2.153959 1.429935 2.172075 0.000000 3.733040 3.741470 4.595679 4.204577 4.235429 4.597946 2.554890 2.878826 2.565278 2.915509 1.448390 0.000000 4.412709 4.782211 5.104725 4.883511 5.194162 5.717798 3.000913 2.903431 3.818806 4.258195 2.478861 1.402057 0.000000 4.781440 4.451117 5.730948 5.150131 4.964562 5.129677 3.811381 4.201456 3.041056 2.983023 2.489692 1.401090 2.393406 0.000000 5.756721 6.069077 6.465120 6.160236 6.482226 6.967010 4.353813 4.172606 4.980113 5.273976 3.737076 2.418445 1.365263 2.765540 0.000000 4.062901 4.709891 4.567229 4.590194 5.045290 5.702011 2.609535 2.298777 4.048864 4.649652 2.634414 2.116217 1.089437 3.359704 2.155435 0.000000 6.044355 5.807405 6.972661 6.372965 6.296610 6.486407 4.950404 5.166659 4.404486 4.299139 3.742174 2.415669 2.763397 1.363614 2.415220 3.850822 0.000000 4.730842 4.103460 5.727682 5.045485 4.648358 4.605033 4.060210 4.622799 2.649306 2.341510 2.651601 2.116784 3.360957 1.088751 3.852030 4.223608 2.150561 0.000000 6.507314 6.553842 7.338825 6.855397 7.008399 7.347273 5.218212 5.197964 5.266193 5.338068 4.280425 2.835816 2.421847 2.423673 1.416139 3.424965 1.418814 3.423842 0.000000 6.411722 6.889916 7.011255 6.813072 7.260683 7.825373 4.967200 4.615791 5.912643 6.270070 4.590494 3.392179 2.113308 3.856921 1.091969 2.466199 3.419815 4.943032 2.185631 0.000000 6.868129 6.470656 7.836272 7.148668 6.964275 7.039757 5.885039 6.160707 5.022887 4.747789 4.596570 3.388000 3.854365 2.109845 3.419476 4.941167 1.091425 2.457572 2.188284 4.348433 0.000000 7.584946 7.638740 8.409014 7.907207 8.085612 8.418314 6.281571 6.203870 6.334992 6.360165 5.369340 3.925202 3.412084 3.413227 2.192699 4.335623 2.195001 4.333088 1.089391 2.544206 2.547494 0.000000 4.352730 5.229710 5.150486 3.912705 6.157849 5.666814 3.632220 3.071648 4.689640 5.470265 3.774831 3.730376 3.688009 4.390672 4.268422 3.733325 4.890401 4.819134 4.857290 4.694038 5.663604 5.618316 0.000000 3.887956 4.922138 4.591307 3.248802 5.876956 5.244433 3.491325 2.925044 4.679841 5.556301 3.933994 4.267958 4.360211 5.051375 5.143454 4.222790 5.743041 5.341214 5.811617 5.567978 6.520901 6.633626 1.092728 0.000000 5.065960 6.042790 5.755127 4.737387 6.886654 6.585679 4.158584 3.423365 5.482766 6.254244 4.382396 4.111361 3.682018 4.824953 4.033265 3.629106 5.103837 5.438936 4.759706 4.212672 5.928159 5.396347 1.092448 1.874438 0.000000 4.489370 4.981648 5.459491 4.137798 5.940563 5.372605 3.760758 3.519825 4.142141 4.745570 3.396240 3.143401 3.440983 3.425742 3.919248 3.851773 3.902144 3.741595 4.149583 4.590426 4.543200 4.928731 1.333059 2.115439 2.112098 0.000000 5.274988 5.632628 6.253239 5.072331 6.514776 6.102605 4.360013 4.143273 4.586340 5.032414 3.760004 3.069589 3.211590 3.051016 3.319934 3.853218 3.159772 3.531869 3.302293 4.004306 3.740913 3.966211 2.124809 3.098605 2.470877 1.093055 0.000000 4.159273 4.296670 5.222296 3.711854 5.336008 4.440654 3.832692 3.933521 3.472345 3.967987 3.266872 3.389658 4.194413 3.426735 4.850092 4.662911 4.193904 3.285312 4.876544 5.695444 4.643986 5.723146 2.492869 2.749431 3.483916 1.485403 2.169927 0.000000 3.447293 3.726810 4.436494 2.737304 4.828448 3.674007 3.560159 3.696590 3.361523 4.028794 3.387192 4.010222 4.840833 4.343742 5.733910 5.058600 5.313588 4.107181 5.973888 6.526510 5.833747 6.889838 2.770914 2.471259 3.862397 2.361203 3.315627 1.340589 0.000000 4.910867 4.690027 6.007632 4.576945 5.668781 4.746975 4.610551 4.873814 3.663344 3.853914 3.729184 3.670135 4.650281 3.236900 5.146166 5.314982 3.899484 2.829170 4.845694 6.092251 4.079347 5.619414 3.585883 3.946464 4.484311 2.376506 2.597100 1.205177 2.238311 0.000000 3.762849 3.586921 4.697989 3.068168 4.656422 3.139777 4.275030 4.659330 3.416685 3.879303 3.986937 4.797095 5.855044 4.946324 6.795466 6.113734 6.019545 4.407971 6.903813 7.675499 6.388667 7.834638 4.187386 3.817100 5.278617 3.664152 4.493742 2.334192 1.416526 2.624749 0.000000 3.562978 2.965893 4.532891 3.169839 3.962005 2.516785 4.059674 4.651733 2.650615 2.926147 3.521750 4.369981 5.589274 4.409470 6.558200 5.921029 5.574345 3.718672 6.591602 7.513067 5.900832 7.553786 4.669269 4.437970 5.728230 3.983640 4.663800 2.617353 2.066601 2.609966 1.099406 0.000000 3.584883 3.567420 4.337842 2.732215 4.587976 2.946811 4.410597 4.769841 3.831112 4.396778 4.437500 5.455557 6.446760 5.799163 7.495710 6.539819 6.938295 5.302416 7.752482 8.317921 7.381970 8.718039 4.620316 4.005778 5.691017 4.378916 5.318419 3.228096 2.019787 3.693879 1.096371 1.803717 0.000000 4.861409 4.618201 5.793497 4.142861 5.662166 4.101272 5.307552 5.643956 4.327192 4.639432 4.905834 5.534413 6.591996 5.464338 7.394756 6.953934 6.396970 4.856643 7.339501 8.289854 6.611153 8.187674 4.697805 4.412094 5.774950 4.050047 4.774892 2.657926 2.081451 2.631940 1.099731 1.791637 1.800584 0.000000 C11H17BN3O2(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 0 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:2.2648,1.9038,.8077;2.359,2.0453,-.7214;2.7236,2.7647,1.3205;2.7971,.9922,1.1375;2.3578,3.1143,-1.0072;3.2907,1.6023,-1.1105;.8346,1.794,1.0542;.5517,1.4952,1.9775;1.1661,1.3617,-1.2012;.9422,1.4464,-2.1827;.2053,1.3363,-.1425;-1.1707,.8972,-.2504;-2.0738,1.0986,.803;-1.6317,.1811,-1.3628;-3.3391,.5865,.7746;-1.7099,1.7113,1.6271;-2.8905,-.3412,-1.4097;-.9006,.0022,-2.1495;-3.7976,-.168,-.3326;-3.9954,.7845,1.6246;-3.1777,-.9106,-2.2955;-4.8053,-.5806,-.3637;.0372,-1.5127,2.3282;1.0636,-1.307,2.6418;-.7506,-1.4712,3.0839;-.2489,-1.8073,1.06;-1.2708,-2.0101,.7293;.758,-1.8815,-.0295;1.9844,-1.5024,.3569;.505,-2.2412,-1.1516;2.9709,-1.4885,-.6596;2.6639,-.8089,-1.4675;3.8936,-1.1306,-.1877;3.1235,-2.4954,-1.0745; 0.6439055 0.4073789 0.3403544 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= 339 339 339 339 339 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -768.213125883247 -768.213125883 1 0.7810 7.602469375074e+02 -4.296828227694e+03 1.513353751427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624202 LenY= 1572508161 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. 0.7810 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. 10245 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= 3.26D-14 1.00D-09 XBig12= 1.59D+02 3.38D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.70D+01 7.66D-01. 102 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 5.69D-01 2.01D-01. 102 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 9.79D-03 1.99D-02. 102 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.98D-05 1.01D-03. 102 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.46D-07 7.91D-05. 102 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.61D-09 1.06D-05. 61 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 8.57D-11 9.49D-07. 8 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 6.46D-13 9.76D-08. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.83D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.69D-15 Solved reduced A of dimension 786 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.002 20.708 113.965 -2.667 13.721 146.309 185.377 22.138 127.652 0.558 20.962 178.802 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 H H H H N H N H B N C C C H C H C H H H C H H C H C O O C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00081 -0.00069 0.00024 0.00028 0.00028 0.00014 0.00341 -0.00005 0.00263 -0.00011 -0.00037 0.03783 0.05046 0.04855 -0.04978 -0.00490 -0.04717 -0.00478 0.09339 0.00173 0.00151 -0.00781 0.00063 -0.00002 0.00002 -0.00020 -0.00002 0.00050 0.00061 0.00261 0.00004 0.00005 0.00000 0.00003 -0.91603 -0.77322 1.06271 1.24594 1.24327 0.62458 1.10110 -0.21605 0.85021 -0.47310 -0.53206 12.22266 56.72504 54.58448 -55.96711 -21.91780 -53.02437 -21.37721 104.98453 7.73961 6.74867 -34.90962 0.71106 -0.09294 0.09634 -0.22292 -0.09447 0.56154 -0.36681 -1.58461 0.04724 0.20483 0.00415 0.14392 -0.32686 -0.27590 0.37920 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0.867 1.223 0.629 23 0.877 1.202 0.606 24 0.901 1.148 0.552 25 0.976 0.998 0.423 0.647991e+22 21.811569 50.222993 0.792092e+07 6.898776 15.885018 0.200000e+01 0.301030 0.693147 0.140822e+09 8.148671 18.763009 0.290464e+07 6.463092 14.881819 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6412 1.3017 1.3983 3.2596 -93.2794 -105.8741 -92.5816 3.2017 -3.7144 -2.5037 3.9656 -8.6290 4.6635 3.2017 -3.7144 -2.5037 48.6380 -3.2316 3.4567 19.5237 -15.5928 -0.7284 5.2710 7.4688 3.0394 -5.1659 -2625.5716 -1458.7389 -772.6804 13.9651 -49.0946 -0.0508 -7.1775 -11.3572 1.1296 -679.3079 -576.1220 -382.8111 40.7084 -12.7663 11.1840 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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) 0 2-A -768.2131259 0.780957 0. 0.750594 4.542E-9 2.442E-6 0.2832743 0.3010402 -767.9120857 -767.9111415 -767.9772714 2.7204095,-1.8659601,-0.8544494,2.5394138,-1.7475444,-5.6907421 C01 [X(C11H17B1N3O2)] -1.1967427 0.4490853 -0.1038816 0.6926221 -0.0715342 0.022043 0.1154394 0.2419316 0.0921823 -0.1420434 0.1235862 0.2030305 0.6893651 0.045187 -0.1767708 -0.1289077 0.2336543 0.1589153 0.0380074 0.1202264 0.2350391 -0.1469335 0.0917582 0.0253487 0.1255765 -0.0664002 -0.0092756 0.0581282 -0.046816 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-0.000001896 -0.000002250 0.000002983 -0.000002271 0.000001142 -0.000002157 0.000001679 -0.000002112 0.000000187 0.000002135 -0.000000020 -0.000000088 0.000001773 0.000002792 -0.000000942 0.000000190 0.000001055 -0.000001445 0.000000857 -0.000000678 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:-3.234,.14,-1.0756;-3.1673,-.9182,.0393;-3.9596,.9335,-.8342;-3.5514,-.3295,-2.0252;-3.4048,-.4585,1.0174;-3.8969,-1.7276,-.1291;-1.8667,.6307,-1.1645;-1.6356,1.1959,-1.97;-1.7881,-1.3823,-.0133;-1.4712,-1.9902,.729;-.9948,-.3672,-.6337;.45,-.3569,-.7344;1.1304,.781,-1.1907;1.2164,-1.4993,-.4686;2.4778,.7745,-1.4104;.5201,1.6727,-1.3296;2.5626,-1.5274,-.6841;.6613,-2.3819,-.1551;3.251,-.3887,-1.1766;2.9483,1.6957,-1.7603;3.0961,-2.4575,-.4806;4.3265,-.403,-1.3493;-.414,-.2932,-4.3628;-1.4899,-.2061,-4.5331;.2346,.4957,-4.7506;.0962,-1.3322,-3.7017;1.1692,-1.4313,-3.5185;-.7117,-2.4445,-3.139;-2.0331,-2.2484,-3.2521;-.235,-3.4259,-2.6271;-2.8533,-3.2465,-2.6711;-2.6316,-3.3327,-1.5977;-3.8889,-2.9206,-2.8236;-2.6882,-4.2215,-3.1523; Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H17BN3O2)] 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 0 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:-3.234,.14,-1.0756;-3.1673,-.9182,.0393;-3.9596,.9335,-.8342;-3.5514,-.3295,-2.0252;-3.4048,-.4585,1.0174;-3.8969,-1.7276,-.1291;-1.8667,.6307,-1.1645;-1.6356,1.1959,-1.97;-1.7881,-1.3823,-.0133;-1.4712,-1.9902,.729;-.9948,-.3672,-.6337;.45,-.3569,-.7344;1.1304,.781,-1.1907;1.2164,-1.4993,-.4686;2.4778,.7745,-1.4104;.5201,1.6727,-1.3296;2.5626,-1.5274,-.6841;.6613,-2.3819,-.1551;3.251,-.3887,-1.1766;2.9483,1.6957,-1.7603;3.0961,-2.4575,-.4806;4.3265,-.403,-1.3493;-.414,-.2932,-4.3628;-1.4899,-.2061,-4.5331;.2346,.4957,-4.7506;.0962,-1.3322,-3.7017;1.1692,-1.4313,-3.5185;-.7117,-2.4445,-3.139;-2.0331,-2.2484,-3.2521;-.235,-3.4259,-2.6271;-2.8533,-3.2465,-2.6711;-2.6316,-3.3327,-1.5977;-3.8889,-2.9206,-2.8236;-2.6882,-4.2215,-3.1523; chk=75_COOMe_adduct.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 1 1 1 1 14 1 14 1 11 14 12 12 12 1 12 1 12 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 2 1 2 1 3 2 0 0 0 1 0 1 0 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "75_COOMe_adduct.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 867 A 765 A 765 1156 867 63 62 1255.0440226342 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 -0.0296097580 0.000000 1.538535 0.000000 1.102035 2.195374 0.000000 1.105867 2.180895 1.783358 0.000000 2.183566 1.106533 2.382050 3.048889 0.000000 2.196137 1.102659 2.753663 2.381025 1.779665 0.000000 1.455461 2.353657 2.140383 2.121585 2.883212 3.279542 0.000000 2.114269 3.294373 2.600038 2.449570 3.846045 4.129108 1.010815 0.000000 2.352995 1.456147 3.279124 2.874996 2.128256 2.140044 2.320273 3.240262 0.000000 3.301730 2.121662 4.145325 3.830226 2.483509 2.586367 3.257377 4.178829 1.010368 0.000000 2.338065 2.340111 3.243776 2.911020 2.922732 3.244622 1.427449 2.153959 1.429935 2.172075 0.000000 3.733040 3.741470 4.595679 4.204577 4.235429 4.597946 2.554890 2.878826 2.565278 2.915509 1.448390 0.000000 4.412709 4.782211 5.104725 4.883511 5.194162 5.717798 3.000913 2.903431 3.818806 4.258195 2.478861 1.402057 0.000000 4.781440 4.451117 5.730948 5.150131 4.964562 5.129677 3.811381 4.201456 3.041056 2.983023 2.489692 1.401090 2.393406 0.000000 5.756721 6.069077 6.465120 6.160236 6.482226 6.967010 4.353813 4.172606 4.980113 5.273976 3.737076 2.418445 1.365263 2.765540 0.000000 4.062901 4.709891 4.567229 4.590194 5.045290 5.702011 2.609535 2.298777 4.048864 4.649652 2.634414 2.116217 1.089437 3.359704 2.155435 0.000000 6.044355 5.807405 6.972661 6.372965 6.296610 6.486407 4.950404 5.166659 4.404486 4.299139 3.742174 2.415669 2.763397 1.363614 2.415220 3.850822 0.000000 4.730842 4.103460 5.727682 5.045485 4.648358 4.605033 4.060210 4.622799 2.649306 2.341510 2.651601 2.116784 3.360957 1.088751 3.852030 4.223608 2.150561 0.000000 6.507314 6.553842 7.338825 6.855397 7.008399 7.347273 5.218212 5.197964 5.266193 5.338068 4.280425 2.835816 2.421847 2.423673 1.416139 3.424965 1.418814 3.423842 0.000000 6.411722 6.889916 7.011255 6.813072 7.260683 7.825373 4.967200 4.615791 5.912643 6.270070 4.590494 3.392179 2.113308 3.856921 1.091969 2.466199 3.419815 4.943032 2.185631 0.000000 6.868129 6.470656 7.836272 7.148668 6.964275 7.039757 5.885039 6.160707 5.022887 4.747789 4.596570 3.388000 3.854365 2.109845 3.419476 4.941167 1.091425 2.457572 2.188284 4.348433 0.000000 7.584946 7.638740 8.409014 7.907207 8.085612 8.418314 6.281571 6.203870 6.334992 6.360165 5.369340 3.925202 3.412084 3.413227 2.192699 4.335623 2.195001 4.333088 1.089391 2.544206 2.547494 0.000000 4.352730 5.229710 5.150486 3.912705 6.157849 5.666814 3.632220 3.071648 4.689640 5.470265 3.774831 3.730376 3.688009 4.390672 4.268422 3.733325 4.890401 4.819134 4.857290 4.694038 5.663604 5.618316 0.000000 3.887956 4.922138 4.591307 3.248802 5.876956 5.244433 3.491325 2.925044 4.679841 5.556301 3.933994 4.267958 4.360211 5.051375 5.143454 4.222790 5.743041 5.341214 5.811617 5.567978 6.520901 6.633626 1.092728 0.000000 5.065960 6.042790 5.755127 4.737387 6.886654 6.585679 4.158584 3.423365 5.482766 6.254244 4.382396 4.111361 3.682018 4.824953 4.033265 3.629106 5.103837 5.438936 4.759706 4.212672 5.928159 5.396347 1.092448 1.874438 0.000000 4.489370 4.981648 5.459491 4.137798 5.940563 5.372605 3.760758 3.519825 4.142141 4.745570 3.396240 3.143401 3.440983 3.425742 3.919248 3.851773 3.902144 3.741595 4.149583 4.590426 4.543200 4.928731 1.333059 2.115439 2.112098 0.000000 5.274988 5.632628 6.253239 5.072331 6.514776 6.102605 4.360013 4.143273 4.586340 5.032414 3.760004 3.069589 3.211590 3.051016 3.319934 3.853218 3.159772 3.531869 3.302293 4.004306 3.740913 3.966211 2.124809 3.098605 2.470877 1.093055 0.000000 4.159273 4.296670 5.222296 3.711854 5.336008 4.440654 3.832692 3.933521 3.472345 3.967987 3.266872 3.389658 4.194413 3.426735 4.850092 4.662911 4.193904 3.285312 4.876544 5.695444 4.643986 5.723146 2.492869 2.749431 3.483916 1.485403 2.169927 0.000000 3.447293 3.726810 4.436494 2.737304 4.828448 3.674007 3.560159 3.696590 3.361523 4.028794 3.387192 4.010222 4.840833 4.343742 5.733910 5.058600 5.313588 4.107181 5.973888 6.526510 5.833747 6.889838 2.770914 2.471259 3.862397 2.361203 3.315627 1.340589 0.000000 4.910867 4.690027 6.007632 4.576945 5.668781 4.746975 4.610551 4.873814 3.663344 3.853914 3.729184 3.670135 4.650281 3.236900 5.146166 5.314982 3.899484 2.829170 4.845694 6.092251 4.079347 5.619414 3.585883 3.946464 4.484311 2.376506 2.597100 1.205177 2.238311 0.000000 3.762849 3.586921 4.697989 3.068168 4.656422 3.139777 4.275030 4.659330 3.416685 3.879303 3.986937 4.797095 5.855044 4.946324 6.795466 6.113734 6.019545 4.407971 6.903813 7.675499 6.388667 7.834638 4.187386 3.817100 5.278617 3.664152 4.493742 2.334192 1.416526 2.624749 0.000000 3.562978 2.965893 4.532891 3.169839 3.962005 2.516785 4.059674 4.651733 2.650615 2.926147 3.521750 4.369981 5.589274 4.409470 6.558200 5.921029 5.574345 3.718672 6.591602 7.513067 5.900832 7.553786 4.669269 4.437970 5.728230 3.983640 4.663800 2.617353 2.066601 2.609966 1.099406 0.000000 3.584883 3.567420 4.337842 2.732215 4.587976 2.946811 4.410597 4.769841 3.831112 4.396778 4.437500 5.455557 6.446760 5.799163 7.495710 6.539819 6.938295 5.302416 7.752482 8.317921 7.381970 8.718039 4.620316 4.005778 5.691017 4.378916 5.318419 3.228096 2.019787 3.693879 1.096371 1.803717 0.000000 4.861409 4.618201 5.793497 4.142861 5.662166 4.101272 5.307552 5.643956 4.327192 4.639432 4.905834 5.534413 6.591996 5.464338 7.394756 6.953934 6.396970 4.856643 7.339501 8.289854 6.611153 8.187674 4.697805 4.412094 5.774950 4.050047 4.774892 2.657926 2.081451 2.631940 1.099731 1.791637 1.800584 0.000000 C11H17BN3O2(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 0 216.94759999999997 AuxInfo=1/0/N:19,15,17,1,2,13,14,11,7,9,12;23,31,26,28,30,29/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3,2.3,3.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nCCHHHHNHNHBNC3C3C3HC3HC3HHHC3HHC3HC3OO1CHHH/rB:s1;s1;s1;s2;s2;s1;s7;s2;s9;s7s9;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;;s23;s23;s23;s26;s26;s28;s28;s29;s31;s31;s31;/rC:2.2648,1.9038,.8077;2.359,2.0453,-.7214;2.7236,2.7647,1.3205;2.7971,.9922,1.1375;2.3578,3.1143,-1.0072;3.2907,1.6023,-1.1105;.8346,1.794,1.0542;.5517,1.4952,1.9775;1.1661,1.3617,-1.2012;.9422,1.4464,-2.1827;.2053,1.3363,-.1425;-1.1707,.8972,-.2504;-2.0738,1.0986,.803;-1.6317,.1811,-1.3628;-3.3391,.5865,.7746;-1.7099,1.7113,1.6271;-2.8905,-.3412,-1.4097;-.9006,.0022,-2.1495;-3.7976,-.168,-.3326;-3.9954,.7845,1.6246;-3.1777,-.9106,-2.2955;-4.8053,-.5806,-.3637;.0372,-1.5127,2.3282;1.0636,-1.307,2.6418;-.7506,-1.4712,3.0839;-.2489,-1.8073,1.06;-1.2708,-2.0101,.7293;.758,-1.8815,-.0295;1.9844,-1.5024,.3569;.505,-2.2412,-1.1516;2.9709,-1.4885,-.6596;2.6639,-.8089,-1.4675;3.8936,-1.1306,-.1877;3.1235,-2.4954,-1.0745; 0.6439055 0.4073789 0.3403544 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= 860 860 860 860 860 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -768.659717102494 -768.756202660369 -0.096485557875 -769.054521884696 -0.298319224326 -769.055655174252 -0.001133289556 -769.055711747718 -0.000056573467 -769.055730842489 -0.000019094771 -769.055732146542 -0.000001304053 -769.055732502199 -0.000000355657 -769.055732593792 -0.000000091593 -769.055732638572 -0.000000044780 -769.055732657432 -0.000000018860 -769.055732662410 -0.000000004979 -769.055732664134 -0.000000001723 -769.055732664401 -0.000000000267 -769.055732664584 -0.000000000183 -769.055732664637 -0.000000000053 -769.055732665 16 0.7797 7.650388496832e+02 -4.303043773424e+03 1.513934778200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571341960 LenY= 1570589404 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. 0.7797 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 H H H H N H N H B N C C C H C H C H H H C H H C H C O O C H H H 13 13 1 1 1 1 14 1 14 1 11 14 13 13 13 1 13 1 13 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00055 -0.00046 0.00020 0.00025 0.00028 0.00013 0.00106 -0.00004 0.00065 -0.00009 -0.00268 0.01043 0.01427 0.01341 -0.02785 -0.00485 -0.02676 -0.00474 0.03303 0.00164 0.00141 -0.00770 0.00043 -0.00002 0.00000 -0.00031 -0.00003 0.00020 0.00023 0.00253 0.00003 0.00005 0.00000 0.00003 -0.61750 -0.51529 0.91177 1.11991 1.24418 0.55915 0.34153 -0.17747 0.21074 -0.41498 -3.84182 3.37025 16.03726 15.07314 -31.31228 -21.68402 -30.08894 -21.17717 37.12963 7.32665 6.30309 -34.42831 0.48628 -0.10072 0.01895 -0.34844 -0.14284 0.22860 -0.14182 -1.53504 0.03392 0.20701 0.00571 0.14243 -0.22034 -0.18387 0.32534 0.39961 0.44395 0.19952 0.12187 -0.06333 0.07520 -0.14807 -1.37086 1.20259 5.72249 5.37847 -11.17300 -7.73740 -10.73648 -7.55654 13.24877 2.61433 2.24910 -12.28488 0.17352 -0.03594 0.00676 -0.12433 -0.05097 0.08157 -0.05060 -0.54774 0.01210 0.07386 0.00204 0.05082 -0.20598 -0.17188 0.30413 0.37356 0.41501 0.18651 0.11392 -0.05920 0.07030 -0.13842 -1.28149 1.12420 5.34945 5.02786 -10.44465 -7.23301 -10.03659 -7.06394 12.38511 2.44391 2.10248 -11.48405 0.16220 -0.03360 0.00632 -0.11623 -0.04765 0.07625 -0.04730 -0.51203 0.01132 0.06905 0.00190 0.04751 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 0.002524 0.002523 0.001304 0.002064 0.001195 0.001853 -0.012468 0.000608 -0.004279 0.001269 -0.001096 -0.193913 -0.128410 -0.124804 0.049511 -0.015954 0.049475 -0.000414 -0.182981 0.003709 0.005357 0.030845 -0.001156 0.000396 -0.001058 -0.001075 -0.001443 -0.000341 -0.001821 0.002214 0.001133 0.001655 0.001085 0.000693 -0.001319 -0.001119 -0.000584 -0.001229 -0.000190 -0.000964 0.028464 -0.002380 0.023924 -0.002692 0.024160 0.297785 0.190278 0.189960 -0.073336 0.005727 -0.072239 -0.007126 0.327394 -0.002754 -0.004494 0.001835 0.000977 -0.000473 -0.000037 0.003356 0.003578 0.003395 0.006361 0.001260 -0.000439 -0.000646 -0.000436 -0.000085 -0.001205 -0.001404 -0.000719 -0.000834 -0.001005 -0.000889 -0.015996 0.001772 -0.019645 0.001423 -0.023064 -0.103872 -0.061868 -0.065157 0.023825 0.010226 0.022764 0.007540 -0.144412 -0.000955 -0.000863 -0.032681 0.000179 0.000077 0.001094 -0.002280 -0.002135 -0.003054 -0.004540 -0.003474 -0.000695 -0.001008 -0.000649 -0.000607 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 0.000984 0.001517 0.001101 0.000115 0.001589 0.000584 -0.005884 0.001778 -0.018689 0.001174 -0.001387 -0.180799 -0.142646 -0.138587 0.059906 0.002135 0.050148 -0.010106 -0.245442 0.005118 0.003484 0.015255 -0.001474 -0.000978 -0.001124 -0.004505 -0.001875 -0.003884 -0.002847 0.003158 -0.001064 -0.001099 -0.000529 -0.000844 0.000883 -0.000475 0.000723 0.000953 -0.000417 -0.000390 -0.000102 0.002744 -0.003844 -0.002537 0.003053 0.093034 0.079967 0.071749 -0.020576 0.015917 -0.030504 -0.020158 0.125280 0.001855 -0.002612 0.008210 0.001499 0.001454 0.001096 0.001553 0.000963 0.000869 0.000459 -0.001629 -0.000027 -0.000666 0.000045 -0.000203 0.000488 -0.000010 0.000321 0.000015 -0.000242 -0.000091 0.014148 0.000592 0.004297 -0.000896 -0.008652 -0.282923 -0.202962 -0.196355 0.077103 0.011986 0.060195 -0.002591 -0.309966 0.003750 0.001579 -0.014510 -0.003347 -0.001095 -0.002135 -0.002605 -0.002918 -0.001788 -0.001277 0.000806 -0.000190 0.000201 -0.000014 0.000157 -0.0577 0.7944 -0.6046 -0.3261 0.5574 0.7635 0.9436 0.2412 0.2269 -0.0018 -0.0012 0.003 -0.236 -0.165 0.401 -0.084 -0.059 0.143 -0.079 -0.055 0.134 1 C 13 -0.3428 0.823 -0.4529 -0.0705 0.4583 0.886 0.9368 0.3356 -0.0991 -0.0017 -0.0014 0.0031 -0.234 -0.184 0.418 -0.084 -0.066 0.149 -0.078 -0.061 0.14 2 C 13 -0.4336 0.8985 0.068 -0.2205 -0.179 0.9588 0.8737 0.4008 0.2757 -0.0011 -9.0E-4 0.002 -0.582 -0.504 1.087 -0.208 -0.18 0.388 -0.194 -0.168 0.363 3 H 1 -0.0761 0.9866 0.1441 -0.2779 -0.1597 0.9472 0.9576 0.032 0.2864 -0.0012 -0.0011 0.0024 -0.659 -0.596 1.255 -0.235 -0.213 0.448 -0.22 -0.199 0.419 4 H 1 -0.5592 0.8139 -0.1574 0.0319 0.2109 0.977 0.8284 0.5413 -0.1439 -0.0012 -0.0011 0.0023 -0.659 -0.571 1.23 -0.235 -0.204 0.439 -0.22 -0.191 0.41 5 H 1 -0.1826 0.9789 0.0915 0.151 -0.064 0.9865 0.9715 0.194 -0.1362 -0.0011 -9.0E-4 0.002 -0.577 -0.503 1.08 -0.206 -0.18 0.385 -0.192 -0.168 0.36 6 H 1 -0.2055 -0.2947 0.9332 0.9709 0.0587 0.2323 -0.1233 0.9538 0.274 -0.0204 -0.0128 0.0333 -0.788 -0.496 1.284 -0.281 -0.177 0.458 -0.263 -0.165 0.428 7 N 14 -0.5043 0.846 0.1734 -0.5774 -0.4796 0.6608 0.6421 0.2331 0.7303 -0.0033 -0.0011 0.0044 -1.771 -0.563 2.334 -0.632 -0.201 0.833 -0.591 -0.188 0.778 8 H 1 0.2352 0.0049 0.9719 0.8633 0.4583 -0.2113 -0.4465 0.8888 0.1035 -0.0206 -0.0133 0.0338 -0.793 -0.511 1.304 -0.283 -0.182 0.465 -0.264 -0.171 0.435 9 N 14 -0.226 0.9718 0.0669 0.6905 0.1114 0.7148 -0.6872 -0.2077 0.6962 -0.003 -0.0012 0.0042 -1.615 -0.623 2.238 -0.576 -0.222 0.798 -0.539 -0.208 0.746 10 H 1 -0.1156 0.1693 0.9788 0.9908 0.0898 0.1014 -0.0707 0.9815 -0.1781 -0.0249 -9.0E-4 0.0258 -4.267 -0.156 4.422 -1.523 -0.056 1.578 -1.423 -0.052 1.475 11 B 11 0.9561 0.2893 -0.0474 -0.087 0.4344 0.8965 -0.28 0.853 -0.4404 -0.2532 -0.25 0.5032 -9.767 -9.641 19.408 -3.485 -3.44 6.925 -3.258 -3.216 6.474 12 N 14 0.9461 0.2479 -0.2084 0.0584 0.5025 0.8626 -0.3186 0.8283 -0.4609 -0.1834 -0.1747 0.3581 -24.612 -23.442 48.054 -8.782 -8.365 17.147 -8.21 -7.819 16.029 13 C 13 0.8537 0.456 0.2514 -0.4159 0.3066 0.8562 -0.3134 0.8355 -0.4514 -0.1777 -0.1703 0.348 -23.847 -22.857 46.704 -8.509 -8.156 16.665 -7.954 -7.624 15.579 14 C 13 -0.3183 0.8381 -0.443 -0.5998 0.1838 0.7788 0.7341 0.5136 0.4442 -0.1368 0.0579 0.079 -18.363 7.765 10.597 -6.552 2.771 3.781 -6.125 2.59 3.535 15 C 13 0.8826 0.1204 -0.4545 -0.3328 0.8428 -0.423 0.3321 0.5246 0.7839 -0.0239 -0.0011 0.025 -12.73 -0.604 13.334 -4.542 -0.215 4.758 -4.246 -0.201 4.448 16 H 1 -0.3238 0.8468 -0.422 0.2503 0.5068 0.8249 0.9124 0.1615 -0.3761 -0.1214 0.0505 0.0709 -16.293 6.776 9.517 -5.814 2.418 3.396 -5.435 2.26 3.175 17 C 13 0.6876 0.5253 0.5013 -0.3165 0.8382 -0.4441 -0.6534 0.1467 0.7426 -0.0228 -0.0019 0.0248 -12.18 -1.033 13.213 -4.346 -0.369 4.715 -4.063 -0.345 4.407 18 H 1 -0.1755 0.3807 0.9079 0.9241 0.3817 0.0186 -0.3395 0.8422 -0.4188 -0.2986 -0.2819 0.5805 -40.071 -37.822 77.893 -14.298 -13.496 27.794 -13.366 -12.616 25.982 19 C 13 -0.3324 0.8365 -0.4355 -0.5338 0.2138 0.8181 0.7775 0.5045 0.3755 -0.0067 -0.0012 0.0079 -3.596 -0.632 4.229 -1.283 -0.226 1.509 -1.2 -0.211 1.411 20 H 1 -0.3357 0.8573 -0.3904 0.1266 0.4517 0.8831 0.9334 0.2471 -0.2601 -0.0066 -4.0E-4 0.007 -3.51 -0.229 3.739 -1.252 -0.082 1.334 -1.171 -0.076 1.247 21 H 1 -0.1855 0.3784 0.9069 -0.3372 0.8423 -0.4205 0.923 0.3838 0.0286 -0.0404 0.003 0.0374 -21.564 1.586 19.978 -7.694 0.566 7.129 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4.67078 4.70019 4.72173 4.72316 4.73124 4.74091 4.75059 4.75141 4.76420 4.77545 4.78831 4.79790 4.81008 4.81052 4.82137 4.82454 4.85940 4.87857 4.88059 4.90300 4.91241 4.91747 4.92157 4.93965 4.96777 4.97402 4.98683 4.99760 5.00863 5.02115 5.03770 5.05364 5.06622 5.07275 5.07303 5.09496 5.11030 5.11390 5.12404 5.13333 5.13975 5.15002 5.16225 5.18399 5.18853 5.19355 5.20599 5.21438 5.21893 5.25429 5.26147 5.26686 5.28096 5.29560 5.30245 5.30566 5.30752 5.32753 5.33880 5.34322 5.35380 5.36760 5.37459 5.38023 5.40588 5.43765 5.44702 5.45448 5.46200 5.48275 5.48781 5.49572 5.51432 5.51614 5.51885 5.53358 5.54427 5.54929 5.56996 5.59495 5.60677 5.62225 5.63041 5.64703 5.65299 5.67682 5.69072 5.71118 5.72996 5.73984 5.76279 5.76699 5.78432 5.78826 5.79414 5.83647 5.86807 5.87598 5.93255 5.94452 5.94966 6.03044 6.09188 6.11120 6.13632 6.15852 6.16384 6.22918 6.23743 6.26982 6.31885 6.32349 6.33433 6.35501 6.42611 6.50282 6.51863 6.59259 6.67242 6.69137 6.75409 6.86094 6.88825 6.90096 6.95524 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-769.0557327 S2=0.7797 S2-1=0. S2A=0.750553 RMSD=8.065e-09 Dipole=-1.1639626,0.4999023,-0.1179011 Quadrupole=3.0943372,-2.1883846,-0.9059526,2.4605136,-1.7646005,-5.9378301 PG=C01 [X(C11H17B1N3O2)] 0 -3.2340352889 0.1399670463 -1.0755667433 0 -3.167277099 -0.9181861549 0.039307641 0 -3.9596260159 0.9335279762 -0.8341943131 0 -3.551429612 -0.3295049908 -2.0251980415 0 -3.4047726311 -0.4585195383 1.0174273541 0 -3.8969158873 -1.7275877182 -0.1290752229 0 -1.8666813705 0.6306800946 -1.1645060377 0 -1.6355703153 1.1958903589 -1.9700320799 0 -1.7880833505 -1.382323867 -0.0132876923 0 -1.4712020222 -1.9901589988 0.7289830041 0 -0.9948160878 -0.3671556463 -0.6336705274 0 0.4500281697 -0.3569242989 -0.7344420379 0 1.1303518913 0.7809637085 -1.1906581688 0 1.216420069 -1.4992978044 -0.4685842969 0 2.4778044306 0.774501515 -1.4103688699 0 0.5200882707 1.6726772583 -1.3295744749 0 2.5625965573 -1.5273855018 -0.6841373878 0 0.6613240229 -2.3818840302 -0.1550731006 0 3.2509835687 -0.3886789148 -1.1765855628 0 2.9482818766 1.6957123532 -1.7602527759 0 3.0960633154 -2.4575475205 -0.4806198025 0 4.3264963553 -0.4030129632 -1.3493244174 0 -0.4139967998 -0.293191541 -4.3628165859 0 -1.4898587303 -0.2060729114 -4.5330668713 0 0.2345691137 0.4957307117 -4.750639874 0 0.096210407 -1.3322482085 -3.7016837274 0 1.1692411039 -1.4312872409 -3.5184771217 0 -0.7117171669 -2.4445058278 -3.1390489954 0 -2.0330601122 -2.2484020984 -3.2520734697 0 -0.2350156004 -3.4258831156 -2.6270854359 0 -2.8532606814 -3.2465325147 -2.6710798513 0 -2.6315974068 -3.3326763937 -1.5977027019 0 -3.888891056 -2.9205855041 -2.823585685 0 -2.6882228777 -4.2215315983 -3.1522747461