Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 64 65 337 (5D, 7F) def2SVP 99 99 C1[X(C14H17BNO2)] C1[X(C14H17BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 224.96629999999993 0 2 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:-2.1558,-.9956,-.7712;-3.4001,-1.6383,-.7038;-4.4077,-1.007,-.0086;-4.1771,.2135,.5739;-2.8898,.7749,.4333;-1.9676,.1498,-.2069;-5.3913,-1.4764,.0746;-1.2947,-1.4522,-1.2654;-3.5455,-2.6098,-1.1793;-4.9434,.747,1.1312;-2.6276,1.7308,.8863;-.3217,.6019,.0391;-.0124,-.3524,1.2538;-.1563,-1.5251,1.1406;-.6096,-.2044,2.269;1.4837,-.2081,1.652;1.7829,.6532,2.2529;1.9486,2.327,-.8679;2.5049,-.7914,.9026;3.6722,-.3975,.8387;2.1172,-1.9086,.1932;3.0754,-2.4482,-.6745;3.3584,-1.7279,-1.4619;4.0009,-2.7371,-.1478;2.626,-3.3366,-1.1343;1.5644,1.0876,-1.6308;2.2594,.8034,-2.4336;.8735,2.8689,.0364;1.069,3.8641,.4538;-.2425,2.199,.3579;-.8972,2.7114,1.082;.4874,.3436,-1.361;.375,-.5546,-1.9827;2.8472,2.0897,-.2596;2.2737,3.115,-1.5712; /usr/local/CompChem/Gaussian/g16/g16 Output=35_COOMe_p.log chk=35_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 12 12 16 16 12 1 1 1 12 1 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 18 18 18 19 19 21 22 22 22 26 26 28 28 30 32 2 6 8 3 9 4 7 5 10 6 11 12 13 30 32 14 15 16 17 19 26 28 34 35 20 21 22 23 24 25 27 32 29 30 31 33 1.4021 1.2906 1.0928 1.3774 1.0914 1.3719 1.093 1.4113 1.0874 1.2849 1.0899 1.7246 1.5754 1.6305 1.6376 1.1868 1.1871 1.5549 1.092 1.3945 1.5053 1.5057 1.1108 1.1051 1.2336 1.379 1.4008 1.1041 1.1034 1.0966 1.0992 1.3365 1.0968 1.3407 1.1025 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 30 12 12 12 14 14 15 13 13 17 26 26 26 28 28 34 16 16 20 19 21 21 21 23 23 24 18 18 27 18 18 29 12 12 28 12 12 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 18 18 18 18 18 19 19 19 21 22 22 22 22 22 22 26 26 26 28 28 28 30 30 30 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 30 32 30 32 32 14 15 16 15 16 16 17 19 19 28 34 35 34 35 35 20 21 21 22 23 24 25 24 25 25 27 32 32 29 30 30 28 31 31 26 33 33 121.0094 121.9696 116.9793 117.6048 120.3541 122.0364 119.9376 119.9964 120.0655 117.7048 122.3825 119.9126 120.713 121.7997 117.4563 123.0196 115.731 119.1043 97.9642 109.3301 107.9539 115.6646 117.8159 107.3188 120.0806 119.0144 109.2773 98.2653 103.4611 104.6851 118.5357 121.8817 115.1527 114.7402 107.9429 109.8527 109.0083 109.6137 105.2365 125.9602 114.1666 119.8728 116.0026 111.4555 112.2686 106.9477 107.2321 109.5438 109.3766 114.9416 124.173 120.8647 115.3334 123.9517 120.6963 118.8795 123.6952 114.8061 118.8765 124.229 115.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 30 30 30 32 32 32 6 6 13 13 32 32 6 6 13 13 30 30 12 12 14 14 15 15 13 13 17 17 28 28 34 34 35 35 26 26 34 34 35 35 16 20 19 19 19 18 18 27 27 18 18 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 26 26 26 26 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 32 32 32 32 32 32 16 16 16 16 16 16 19 19 19 19 26 26 26 26 26 26 28 28 28 28 28 28 21 21 22 22 22 32 32 32 32 30 30 30 30 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 30 32 13 30 32 14 15 16 14 15 16 14 15 16 28 31 28 31 28 31 26 33 26 33 26 33 17 19 17 19 17 19 20 21 20 21 27 32 27 32 27 32 29 30 29 30 29 30 22 22 23 24 25 12 33 12 33 12 31 12 31 -0.3669 -179.5985 177.2132 -2.0184 -0.5976 162.5695 -178.2941 -15.127 0.7056 -179.5744 179.9234 -0.3566 -0.1652 179.9801 -179.8851 0.2603 -0.7793 -178.701 179.0791 1.1574 1.1818 -161.4467 179.1913 16.5627 -74.9243 164.2438 47.8022 88.9409 -31.891 -148.3326 57.7106 -63.0355 176.8923 173.6896 52.9436 -67.1287 -57.4862 -178.2323 61.6954 -152.2649 47.0592 98.3779 -62.298 -35.4208 163.9033 152.2738 -43.9441 -98.1153 65.6669 34.5299 -161.6879 79.0553 -76.1726 -151.9164 52.8558 -49.4692 155.3029 153.7966 -26.438 -2.2076 177.5578 168.369 -13.2745 -69.8839 108.4725 44.3594 -137.2841 -169.2497 12.3134 69.5852 -108.8518 -45.1133 136.4497 173.9554 -6.2636 -61.8936 58.4304 178.4024 -12.089 -177.3208 166.1749 0.943 13.9277 176.2716 -164.4293 -2.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 355 A 337 A 569 355 1285.7794023551 35 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 30 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00096 0.00280 0.00553 0.00641 0.00781 0.01009 0.01036 0.01359 0.01514 0.01542 0.01778 0.01847 0.02010 0.02140 0.02210 0.02266 0.02299 0.02371 0.02396 0.02456 0.02572 0.02662 0.04104 0.04222 0.04653 0.05320 0.06241 0.06549 0.07124 0.07540 0.09290 0.10254 0.10566 0.10602 0.11526 0.11727 0.13407 0.14392 0.15756 0.15851 0.15858 0.15977 0.15987 0.15992 0.16002 0.16013 0.16024 0.16035 0.16093 0.16184 0.16623 0.18799 0.21138 0.21562 0.21803 0.21936 0.21956 0.22013 0.22126 0.22793 0.23633 0.24294 0.25068 0.25317 0.26037 0.27366 0.29207 0.30835 0.31483 0.31869 0.32551 0.32738 0.33150 0.33219 0.33354 0.33516 0.33779 0.34047 0.34071 0.34089 0.34500 0.34603 0.34677 0.34948 0.35116 0.35855 0.41500 0.44647 0.45706 0.47188 0.48006 0.49545 0.51222 0.54192 0.57822 0.66715 0.69913 0.89666 -4.05021316e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.62677 2.52652 2.05828 2.62788 2.06038 2.63453 2.06317 2.61810 2.06039 2.53610 2.06305 3.15399 3.13420 3.03413 3.03274 2.08486 2.08952 2.78344 2.06359 2.73364 2.84149 2.84129 2.09280 2.09104 2.29713 2.55962 2.66354 2.08075 2.07973 2.07279 2.07521 2.53144 2.07522 2.53210 2.07947 2.07647 2.12889 2.12329 2.03100 2.07591 2.08571 2.12156 2.07198 2.10576 2.10544 2.07589 2.12071 2.08658 2.12912 2.14394 2.01012 2.08457 2.16210 2.03637 1.88699 1.85357 1.84645 1.96542 1.97278 1.93006 1.92878 1.91457 1.88650 1.90869 1.91156 1.91360 2.10112 2.17269 1.99288 2.01395 1.89900 1.91325 1.89881 1.91185 1.81649 2.18042 1.97293 2.12984 2.02128 1.93657 1.94448 1.85889 1.88696 1.91706 1.92008 2.00955 2.16775 2.10557 2.01045 2.16650 2.10591 2.13313 2.10624 2.04254 2.13252 2.10340 2.04595 0.00079 -3.14120 -3.13829 0.00291 -0.00240 -3.12437 3.13679 0.01483 0.00095 -3.14133 -3.14023 0.00066 -0.00106 3.14036 3.14122 -0.00054 -0.00055 -3.14132 3.14121 0.00044 0.00228 3.12564 -3.14007 -0.01671 -0.08336 -2.19669 2.03468 3.07736 0.96403 -1.08778 1.05715 -1.04867 -3.13444 3.09950 0.99368 -1.09209 -0.98071 -3.08653 1.11089 -2.17124 1.02604 2.04984 -1.03607 -0.17593 3.02135 2.17363 -1.02468 -2.04789 1.03699 0.17383 -3.02448 1.40904 -1.52688 -2.77175 0.57551 -0.67734 2.66992 2.93280 -0.21158 -0.01446 3.12435 3.03482 -0.13358 -1.10910 2.00569 0.86687 -2.30152 -3.03763 0.13133 1.10619 -2.00804 -0.86895 2.30000 3.05704 -0.08725 -1.06535 1.03810 3.13203 -0.02655 -3.11320 3.08684 0.00019 0.03068 3.11851 -3.08214 0.00570 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 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-0.00007 -0.00009 -0.00007 -0.00005 -0.00007 -0.00002 0.00000 -0.00001 0.00006 0.00007 0.00009 0.00010 0.00003 0.00004 -0.00003 0.00001 -0.00010 -0.00007 -0.00005 -0.00001 -0.00000 -0.00007 -0.00001 -0.00008 -0.00001 -0.00008 0.00015 0.00012 0.00008 0.00006 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00006 -0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00002 -0.00000 0.00054 0.00054 0.00051 0.00005 0.00001 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00001 2.62677 2.52652 2.05828 2.62788 2.06038 2.63453 2.06317 2.61811 2.06039 2.53608 2.06305 3.15408 3.13418 3.03411 3.03274 2.08486 2.08952 2.78343 2.06359 2.73364 2.84148 2.84129 2.09281 2.09104 2.29713 2.55962 2.66354 2.08074 2.07973 2.07279 2.07521 2.53144 2.07522 2.53211 2.07947 2.07647 2.12889 2.12328 2.03101 2.07591 2.08572 2.12156 2.07199 2.10576 2.10544 2.07589 2.12071 2.08659 2.12912 2.14393 2.01013 2.08457 2.16208 2.03638 1.88694 1.85360 1.84640 1.96545 1.97281 1.93007 1.92875 1.91456 1.88653 1.90869 1.91157 1.91361 2.10113 2.17269 1.99288 2.01395 1.89899 1.91327 1.89879 1.91187 1.81648 2.18042 1.97293 2.12983 2.02127 1.93658 1.94448 1.85889 1.88696 1.91708 1.92007 2.00956 2.16774 2.10557 2.01045 2.16650 2.10591 2.13313 2.10625 2.04254 2.13252 2.10340 2.04594 0.00077 -3.14122 -3.13831 0.00289 -0.00235 -3.12428 3.13686 0.01493 0.00093 -3.14135 -3.14026 0.00064 -0.00104 3.14038 3.14124 -0.00052 -0.00054 -3.14132 3.14123 0.00044 0.00223 3.12556 -3.14011 -0.01679 -0.08347 -2.19682 2.03456 3.07729 0.96394 -1.08787 1.05705 -1.04875 -3.13453 3.09943 0.99363 -1.09216 -0.98073 -3.08653 1.11087 -2.17118 1.02610 2.04993 -1.03597 -0.17590 3.02139 2.17360 -1.02467 -2.04800 1.03692 0.17378 -3.02449 1.40904 -1.52695 -2.77176 0.57543 -0.67735 2.66985 2.93294 -0.21146 -0.01437 3.12441 3.03479 -0.13360 -1.10916 2.00564 0.86681 -2.30158 -3.03763 0.13133 1.10621 -2.00802 -0.86892 2.30004 3.05705 -0.08726 -1.06481 1.03863 3.13254 -0.02650 -3.11319 3.08689 0.00021 0.03067 3.11849 -3.08214 0.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001603 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.723575e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 18 18 18 19 19 21 22 22 22 26 26 28 28 30 32 2 6 8 3 9 4 7 5 10 6 11 12 13 30 32 14 15 16 17 19 26 28 34 35 20 21 22 23 24 25 27 32 29 30 31 33 1.39 1.337 1.0892 1.3906 1.0903 1.3941 1.0918 1.3854 1.0903 1.342 1.0917 1.669 1.6585 1.6056 1.6049 1.1033 1.1057 1.4729 1.092 1.4466 1.5036 1.5035 1.1075 1.1065 1.2156 1.3545 1.4095 1.1011 1.1005 1.0969 1.0982 1.3396 1.0982 1.3399 1.1004 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 30 12 12 12 14 14 15 13 13 17 26 26 26 28 28 34 16 16 20 19 21 21 21 23 23 24 18 18 27 18 18 29 12 12 28 12 12 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 18 18 18 18 18 19 19 19 21 22 22 22 22 22 22 26 26 26 28 28 28 30 30 30 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 30 32 30 32 32 14 15 16 15 16 16 17 19 19 28 34 35 34 35 35 20 21 21 22 23 24 25 24 25 25 27 32 32 29 30 30 28 31 31 26 33 33 121.9766 121.6554 116.3679 118.9411 119.5025 121.5564 118.716 120.6511 120.6329 118.9396 121.508 119.5524 121.9898 122.8389 115.1714 119.4368 123.879 116.6752 108.1166 106.2016 105.7936 112.6104 113.0319 110.5844 110.5109 109.6968 108.0885 109.3601 109.5244 109.6414 120.3855 124.486 114.1838 115.391 108.8046 109.6213 108.7939 109.5412 104.0772 124.9287 113.0403 122.0308 115.8105 110.9574 111.4106 106.5068 108.1151 109.8393 110.0127 115.1389 124.2027 120.6405 115.1903 124.1311 120.6599 122.2196 120.6787 117.0291 122.1842 120.5159 117.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 30 30 30 32 32 32 6 6 13 13 32 32 6 6 13 13 30 30 12 12 14 14 15 15 13 13 17 17 28 28 34 34 35 35 26 26 34 34 35 35 16 20 19 19 19 18 18 27 27 18 18 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 26 26 26 26 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 32 32 32 32 32 32 16 16 16 16 16 16 19 19 19 19 26 26 26 26 26 26 28 28 28 28 28 28 21 21 22 22 22 32 32 32 32 30 30 30 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 30 32 13 30 32 14 15 16 14 15 16 14 15 16 28 31 28 31 28 31 26 33 26 33 26 33 17 19 17 19 17 19 20 21 20 21 27 32 27 32 27 32 29 30 29 30 29 30 22 22 23 24 25 12 33 12 33 12 31 12 0.0451 -179.9777 -179.8105 0.1667 -0.1377 -179.0132 179.7251 0.8496 0.0546 -179.9852 -179.9221 0.0381 -0.061 179.9292 179.9788 -0.031 -0.0315 -179.9845 179.9781 0.0251 0.1309 179.0861 -179.9128 -0.9575 -4.7764 -125.8613 116.5788 176.3196 55.2346 -62.3253 60.5701 -60.0845 -179.5903 177.5882 56.9336 -62.5722 -56.1905 -176.8451 63.6491 -124.4028 58.7875 117.4472 -59.3624 -10.0798 173.1106 124.5397 -58.7096 -117.3357 59.415 9.9594 -173.2899 80.7321 -87.4839 -158.8096 32.9744 -38.8087 152.9752 168.0369 -12.1228 -0.8283 179.0121 173.8823 -7.6534 -63.5466 114.9177 49.6682 -131.8675 -174.0432 7.5244 63.3801 -115.0524 -49.7872 131.7804 175.1553 -4.9991 -61.0398 59.4785 179.4519 -1.521 -178.3731 176.8631 0.011 1.7576 178.6774 -176.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0291385204 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 0 224.96629999999993 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AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:-2.4818,-1.1564,.5506;-3.822,-1.4125,.2856;-4.544,-.4993,-.4751;-3.8954,.6414,-.9459;-2.557,.8262,-.6393;-1.8675,-.0589,.097;-5.5983,-.6725,-.6999;-1.8741,-1.8427,1.1388;-4.2826,-2.3204,.676;-4.4172,1.3864,-1.5471;-1.9874,1.6952,-.9743;-.2565,.2841,.3664;.3581,-.8828,1.3721;.2728,-1.8791,.9058;-.1942,-.8779,2.33;1.7773,-.574,1.6173;2.0592,.1755,2.3597;1.3106,2.63,-.7714;2.8686,-1.0148,.7763;4.0103,-.603,.8447;2.4982,-1.9591,-.1213;3.4903,-2.354,-1.0414;3.8189,-1.5017,-1.6561;4.3724,-2.7664,-.5286;3.0352,-3.1205,-1.6806;1.1295,1.3466,-1.5337;1.6361,1.3068,-2.5072;.5056,2.7479,.493;.5609,3.7241,.993;-.2139,1.749,1.0221;-.7415,1.9577,1.965;.4361,.2935,-1.0813;.4003,-.5979,-1.7228;2.3834,2.7499,-.5239;1.0892,3.4893,-1.4325; 0.000000 1.390027 0.000000 2.395155 1.390613 0.000000 2.733105 2.395909 1.394132 0.000000 2.313492 2.732685 2.394221 1.385440 0.000000 1.336977 2.384960 2.772223 2.385487 1.342046 0.000000 3.392735 2.161903 1.091782 2.164881 3.391058 3.864005 0.000000 1.089193 2.169712 3.396781 3.821334 3.278929 2.065760 4.315093 0.000000 2.147940 1.090305 2.170146 3.398886 3.822131 3.358901 2.517832 2.498677 0.000000 3.822574 3.398051 2.172827 1.090311 2.144364 3.360543 2.520268 4.910086 4.324380 0.000000 3.271321 3.822457 3.406099 2.179839 1.091720 2.058948 4.326640 4.122558 4.910851 2.515412 0.000000 2.657240 3.949477 4.439052 3.884794 2.568626 1.669019 5.530578 2.781506 4.805108 4.710463 2.604833 0.000000 2.968961 4.351435 5.252662 5.078260 3.932489 2.694054 6.310026 2.441047 4.907933 6.039447 4.201625 1.658549 0.000000 2.869860 4.167747 5.197352 5.211066 4.208747 2.923668 6.205140 2.159817 4.582520 6.219011 4.628078 2.291342 1.103262 0.000000 2.911447 4.198392 5.189671 5.170902 4.159723 2.907998 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2.822845 2.452297 3.798254 2.336869 3.302266 4.784733 1.354491 2.249185 0.000000 6.295553 7.491134 8.265007 7.970511 6.844302 5.938757 9.249091 5.813017 7.960423 8.762088 6.812183 4.793648 4.218918 3.790665 5.207686 3.629200 4.473688 5.446522 2.341741 2.625636 1.409484 0.000000 6.684870 7.884303 8.505182 8.037855 6.863289 6.122916 9.501853 6.351258 8.470172 8.728463 6.663217 4.887525 4.640023 4.390985 5.690596 3.967866 4.694311 4.913804 2.656436 2.664316 2.075867 1.101086 0.000000 7.123006 8.345393 9.200322 8.952307 7.806142 6.830706 10.189652 6.530924 8.749875 9.774487 7.781556 5.615428 4.824432 4.433063 5.708959 4.018242 4.727430 6.209305 2.651855 2.588008 2.080953 1.100544 1.782454 0.000000 6.266779 7.335140 8.109733 7.919822 6.923324 6.047226 9.027217 5.803677 7.729407 8.710179 6.994006 5.159031 4.635957 3.982596 5.616244 4.352297 5.304710 6.071989 3.240005 3.696725 2.017008 1.096874 1.798695 1.800160 0.000000 4.863215 5.953190 6.059468 5.108059 3.828960 3.690102 7.073561 5.131885 6.900784 5.546857 3.185846 2.580742 3.742868 4.134049 4.650649 3.746661 4.170688 1.503649 3.733238 4.213877 3.846619 4.417061 3.919289 5.333287 4.858831 0.000000 5.689864 6.707134 6.751701 5.785977 4.615391 4.574103 7.714935 5.961114 7.636785 6.129466 3.953533 3.589604 4.634283 4.863864 5.614363 4.535325 5.014572 2.206771 4.206005 4.529850 4.135504 4.357563 3.657420 5.290891 4.716110 1.098153 0.000000 4.916457 6.006745 6.081201 5.086946 3.788794 3.696876 7.097910 5.210984 6.974846 5.500027 3.078413 2.582135 3.738570 4.651210 4.124399 3.730497 3.537724 1.503544 4.452220 4.861560 5.148236 6.106738 5.801366 6.812043 6.749904 2.541740 3.515132 0.000000 5.768257 6.789361 6.786236 5.755087 4.558908 4.583789 7.754468 6.077850 7.752156 6.057937 3.805342 3.590908 4.626964 5.611269 4.851411 4.510382 4.087239 2.207288 5.275422 5.535691 6.106905 7.047231 6.703832 7.679199 7.753597 3.515652 4.387560 1.098157 0.000000 3.715799 4.853533 5.103646 4.318995 3.017010 2.618959 6.149909 3.958629 5.764950 4.939704 2.671005 1.605590 2.715938 3.662440 2.934537 3.116983 3.071143 2.513334 4.147409 4.838043 4.734261 5.900293 5.831233 6.620281 6.447690 2.915265 4.009247 1.339931 2.121809 0.000000 3.837479 4.864988 5.142948 4.489179 3.370246 2.970459 6.132512 4.050725 5.701105 5.115833 3.203211 2.364690 3.103118 4.107481 2.910899 3.588176 3.343064 3.485811 4.825139 5.512849 5.494533 6.748097 6.773255 7.395115 7.303490 4.014314 5.106560 2.084814 2.400271 1.100411 0.000000 3.644104 4.786517 5.079146 4.347516 3.072060 2.611367 6.123103 3.850954 5.673358 4.996562 2.801707 1.604858 2.721971 2.948837 3.661471 3.135950 3.806480 2.513952 3.328634 4.157916 3.201342 4.042169 3.872551 5.016334 4.332412 1.339580 2.121290 2.916753 4.010882 2.639203 3.665518 0.000000 3.713066 4.746113 5.100302 4.537876 3.456521 2.957235 6.085651 3.861562 5.536350 5.213125 3.394098 2.360900 3.108243 2.926984 4.105678 3.612880 4.474034 3.486136 3.537197 4.429893 2.969663 3.618842 3.536658 4.680401 3.647960 2.085341 2.402153 4.014404 5.106949 3.663306 4.629720 1.098819 0.000000 6.331131 7.515845 7.651703 6.636753 5.302924 5.132713 8.686227 6.479431 8.460660 7.010972 4.518732 3.720423 4.570890 5.284506 5.286707 4.000084 3.879165 1.107464 4.012371 3.970114 4.727635 5.248148 4.628041 5.863977 6.018646 2.135648 2.564059 2.135418 2.563471 3.183943 4.072704 3.183756 4.071545 0.000000 6.186070 7.148450 6.968469 5.761417 4.584357 4.865360 7.910781 6.619966 8.188716 5.895450 3.590897 3.914140 5.245555 5.912175 5.905583 5.126948 5.128667 1.106531 5.322789 5.519506 5.778412 6.329465 5.693054 7.122511 6.894717 2.145416 2.493418 2.144303 2.493479 3.279023 4.152170 3.280668 4.154986 1.745570 0.000000 C14H17BNO2(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 0 224.96629999999993 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:2.3395,-1.475,-.4639;3.6528,-1.8567,-.215;4.513,-.95,.3946;4.0254,.3108,.7355;2.7037,.6168,.4547;1.8801,-.2631,-.1356;5.5501,-1.2203,.6028;1.6276,-2.1506,-.9361;3.9849,-2.8553,-.5;4.6596,1.0562,1.216;2.2562,1.5835,.6937;.3081,.2364,-.3905;-.4874,-.9638,-1.2136;-.4946,-1.8969,-.625;.0129,-1.1456,-2.1828;-1.8717,-.5182,-1.4469;-2.102,.1613,-2.2701;-.9173,2.8788,.4869;-2.963,-.7148,-.5179;-4.0513,-.1793,-.5991;-2.6597,-1.5775,.4813;-3.6432,-1.731,1.4792;-3.8395,-.775,1.9891;-4.5919,-2.0941,1.0558;-3.2483,-2.4611,2.1963;-.8479,1.6883,1.4028;-1.306,1.8321,2.3904;-.1689,2.7392,-.8096;-.1359,3.6447,-1.43;.4025,1.6022,-1.2292;.9026,1.6259,-2.2092;-.3048,.5106,1.0672;-.3403,-.2914,1.8175;-1.9801,3.096,.2638;-.565,3.7807,1.0225; 0.6996590 0.2731653 0.2336254 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= 354 354 354 354 354 MxSgAt= 35 MxSgA2= 35. 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= 354 354 354 354 354 MxSgAt= 35 MxSgA2= 35. 1 0.7604 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 35 C C C C C N H H H H H B C H H C H C C O O C H H H C H C H C H C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 1 1 0.00040 -0.00036 0.00052 -0.00018 0.00083 0.00625 -0.00004 0.00004 0.00003 0.00003 0.00004 0.04284 -0.02175 0.00627 0.00575 0.18006 -0.01011 0.00037 -0.05134 0.07833 -0.00016 -0.00143 0.00117 0.00108 0.00002 0.00030 -0.00001 0.00103 0.00001 -0.00135 -0.00004 -0.00159 0.00010 0.00006 0.00005 0.45279 -0.40464 0.58117 -0.19958 0.93280 2.02005 -0.18542 0.15916 0.12620 0.14407 0.17021 61.45429 -24.44876 28.00892 25.70235 202.42341 -45.20054 0.41363 -57.71761 -47.48575 0.09881 -1.60314 5.23936 4.81316 0.07049 0.34231 -0.04020 1.16274 0.05341 -1.51384 -0.19350 -1.79087 0.42984 0.25528 0.21868 0.16157 -0.14438 0.20738 -0.07121 0.33285 0.72080 -0.06616 0.05679 0.04503 0.05141 0.06073 21.92842 -8.72393 9.99428 9.17124 72.22971 -16.12868 0.14759 -20.59508 -16.94410 0.03526 -0.57204 1.86953 1.71745 0.02515 0.12215 -0.01435 0.41489 0.01906 -0.54018 -0.06904 -0.63903 0.15338 0.09109 0.07803 0.15103 -0.13497 0.19386 -0.06657 0.31115 0.67382 -0.06185 0.05309 0.04210 0.04806 0.05677 20.49894 -8.15523 9.34277 8.57338 67.52118 -15.07728 0.13797 -19.25252 -15.83954 0.03296 -0.53475 1.74766 1.60550 0.02351 0.11418 -0.01341 0.38785 0.01782 -0.50496 -0.06454 -0.59737 0.14338 0.08515 0.07294 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 35 0.000239 0.001714 -0.000002 0.002185 0.000632 0.009175 0.000817 0.000502 0.000621 0.000965 0.001694 -0.009626 -0.015337 0.006413 0.013374 -0.448034 -0.049950 -0.002581 0.045545 -0.262450 -0.047720 -0.003241 -0.001865 -0.000528 -0.001579 -0.002212 -0.001512 -0.001976 -0.001353 0.000894 0.000186 -0.001972 -0.001405 -0.002111 -0.001197 -0.001256 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-8.90669116e-01 1.73585373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 6 6 8 8 6 1 1 1 6 1 6 1 6 1 6 1 1 1 -0.023482139 -0.055598228 -0.023623155 0.021750079 -0.000886766 -0.009555344 -0.020317528 -0.010794958 0.000082021 0.019012539 0.022880761 0.003095998 -0.060507397 0.017601005 0.029111015 0.064027590 0.024055471 -0.002271985 0.000219694 -0.000227881 0.000473235 -0.002446064 -0.000065476 0.000692164 0.000367000 0.000949999 0.000279049 -0.001517978 0.000732599 0.000793951 -0.000893109 -0.000147657 -0.000175238 -0.025972918 0.027196468 -0.042371703 0.030901594 -0.061090211 0.080729702 0.002481524 0.041429308 -0.010004197 0.014966555 0.007299183 -0.038164465 -0.058066182 0.021310516 0.002873170 0.000778185 -0.001297393 0.002192627 0.000359724 -0.002950689 0.003148636 0.050767644 -0.029179661 -0.031502095 -0.022170681 -0.003489705 0.004146070 -0.001522628 0.014354695 0.011539088 0.006393190 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6 0.7581 7.646692297716e+02 -4.330349991652e+03 1.525321521472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603008 LenY= 1572476542 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. 0.7581 (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 35 C C C C C N H H H H H B C H H C H C C O O C H H H C H C H C H C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 1 1 -0.00068 -0.00000 -0.00011 0.00105 0.00386 0.01148 0.00001 0.00002 -0.00001 0.00004 0.00012 0.06267 -0.02561 0.00584 0.00838 0.15260 -0.01124 0.00044 -0.05115 0.06460 -0.00154 -0.00192 0.00100 0.00091 0.00001 0.00128 -0.00001 0.00123 0.00001 -0.00280 0.00003 -0.00297 0.00013 -0.00004 -0.00005 -0.76315 -0.00311 -0.12438 1.18373 4.34255 3.70936 0.05110 0.07300 -0.05354 0.17626 0.52276 89.88573 -28.78597 26.08264 37.44683 171.55147 -50.22409 0.49693 -57.50433 -39.16316 0.93482 -2.15755 4.48494 4.04563 0.06473 1.44122 -0.03868 1.38436 0.02528 -3.14980 0.12821 -3.33990 0.59605 -0.18247 -0.23018 -0.27231 -0.00111 -0.04438 0.42238 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0.69818 0.70116 0.71037 0.72533 0.73205 0.73637 0.74057 0.74602 0.75454 0.75655 0.76000 0.76475 0.76952 0.77295 0.77857 0.78426 0.78817 0.79077 0.79483 0.80356 0.80778 0.81005 0.81880 0.82304 0.83472 0.84764 0.85531 0.85871 0.87477 0.88058 0.88696 0.89919 0.91414 0.93398 0.94030 0.95738 0.96719 1.00491 1.01676 1.02609 1.03836 1.06662 1.07391 1.08752 1.09856 1.12121 1.15038 1.16409 1.18585 1.18746 1.19918 1.22554 1.23089 1.23969 1.24180 1.25485 1.27604 1.28705 1.29863 1.30253 1.30809 1.31881 1.35716 1.37716 1.38256 1.38676 1.39870 1.41189 1.42940 1.44910 1.45618 1.49941 1.52143 1.55147 1.57194 1.58432 1.60219 1.61969 1.64086 1.65323 1.66849 1.69362 1.69547 1.70420 1.71617 1.72109 1.74250 1.74717 1.75880 1.76884 1.77861 1.79076 1.80555 1.81798 1.82441 1.82615 1.83611 1.85136 1.85308 1.86590 1.87516 1.88142 1.88620 1.90056 1.92491 1.93341 1.93957 1.95644 1.95898 1.96639 1.97631 1.98494 1.98918 1.99230 2.00098 2.00758 2.02135 2.02534 2.03521 2.03706 2.04440 2.06512 2.06995 2.09140 2.10213 2.11327 2.13557 2.13944 2.14695 2.15333 2.17725 2.18109 2.20627 2.21296 2.24009 2.24999 2.25237 2.26717 2.28404 2.30239 2.32244 2.32672 2.34990 2.35454 2.38339 2.38882 2.39531 2.42256 2.44388 2.45236 2.45912 2.48505 2.49323 2.50477 2.51368 2.52654 2.53802 2.57508 2.60066 2.61533 2.63318 2.66463 2.67857 2.68661 2.72965 2.74554 2.75636 2.76276 2.76584 2.76900 2.77126 2.78414 2.80471 2.80815 2.84450 2.84805 2.86106 2.91546 2.94521 2.95917 2.96877 2.99825 3.01031 3.02255 3.02655 3.03494 3.07680 3.08129 3.08254 3.09662 3.10887 3.12781 3.17782 3.19165 3.22813 3.29567 3.31003 3.34361 3.37006 3.47016 3.57544 3.72327 3.75510 3.79331 2-A. 3.46387438e+00 -8.69146491e-01 6.83907146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8043 -2.2091 1.7383 9.2422 -95.6421 -98.7695 -105.1389 -3.5491 -3.9437 1.6005 4.2080 1.0807 -5.2887 -3.5491 -3.9437 1.6005 160.9401 -18.7517 4.8530 3.7347 -38.6270 48.6942 -16.5368 -6.3012 4.1676 13.4594 -4029.9309 -1488.8936 -702.6509 -11.8200 -24.2221 -29.3438 4.9570 -20.6082 -14.1034 -862.6238 -819.2732 -368.8905 1.6523 -21.3677 22.3525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -772.9309494 0.758088 0. 0.750042 8.706E-9 5.295E-6 3.9352528,-0.0637331,-3.8715197,1.9272238,-3.0549095,-1.2792303 C01 [X(C14H17B1N1O2)] -3.5175366 -0.5436631 -0.7435972 -0.000004988 -0.000000494 -0.000000920 0.000009682 -0.000007059 0.000005205 -0.000001956 0.000007062 -0.000005209 -0.000006805 -0.000004839 -0.000001549 0.000012882 -0.000009537 0.000013067 -0.000012403 -0.000001538 -0.000014456 0.000000523 -0.000003626 -0.000000199 0.000000159 -0.000001441 0.000002788 -0.000000144 -0.000001013 0.000000302 -0.000000871 -0.000001650 0.000000806 -0.000004167 0.000000042 -0.000000679 0.000013452 0.000022229 0.000001007 0.000003581 -0.000003277 0.000005773 -0.000002991 -0.000000375 0.000000375 0.000000725 -0.000000041 -0.000001699 0.000004837 -0.000005493 -0.000009502 -0.000002015 0.000002492 -0.000000096 -0.000005359 -0.000002572 -0.000005216 -0.000004618 0.000014881 0.000011531 0.000001729 -0.000000322 -0.000000370 0.000002585 -0.000009357 -0.000008496 -0.000006002 0.000005746 0.000005028 0.000002297 0.000001492 -0.000000292 0.000001808 0.000000230 -0.000001007 0.000001424 0.000001146 -0.000001332 0.000001516 0.000003493 0.000000818 -0.000001767 0.000000621 -0.000000328 0.000002201 0.000000055 -0.000000047 -0.000001319 0.000000400 -0.000000529 -0.000001523 -0.000005873 0.000004888 0.000000232 0.000000713 -0.000001140 -0.000003683 -0.000005134 0.000000037 0.000000951 0.000001165 -0.000000559 -0.000000371 0.000001213 0.000001615 0.000000399 0.000000661 0.000000386 224.96629999999993 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:-2.4818,-1.1564,.5506;-3.822,-1.4125,.2856;-4.544,-.4993,-.4751;-3.8954,.6414,-.9459;-2.557,.8262,-.6393;-1.8675,-.0589,.097;-5.5983,-.6725,-.6999;-1.8741,-1.8427,1.1388;-4.2826,-2.3204,.676;-4.4172,1.3864,-1.5471;-1.9874,1.6952,-.9743;-.2565,.2841,.3664;.3581,-.8828,1.3721;.2728,-1.8791,.9058;-.1942,-.8779,2.3299;1.7773,-.574,1.6173;2.0592,.1755,2.3597;1.3106,2.63,-.7714;2.8686,-1.0148,.7763;4.0103,-.603,.8447;2.4982,-1.9591,-.1213;3.4903,-2.354,-1.0414;3.8189,-1.5017,-1.6561;4.3724,-2.7664,-.5286;3.0352,-3.1205,-1.6806;1.1295,1.3466,-1.5337;1.6361,1.3068,-2.5072;.5056,2.7479,.493;.5609,3.7241,.993;-.2139,1.749,1.0221;-.7415,1.9577,1.965;.4361,.2935,-1.0813;.4003,-.5979,-1.7228;2.3834,2.7499,-.5239;1.0892,3.4893,-1.4325; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 99 C1[X(C14H17BNO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.96629999999993 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:-2.4818,-1.1564,.5506;-3.822,-1.4125,.2856;-4.544,-.4993,-.4751;-3.8954,.6414,-.9459;-2.557,.8262,-.6393;-1.8675,-.0589,.097;-5.5983,-.6725,-.6999;-1.8741,-1.8427,1.1388;-4.2826,-2.3204,.676;-4.4172,1.3864,-1.5471;-1.9874,1.6952,-.9743;-.2565,.2841,.3664;.3581,-.8828,1.3721;.2728,-1.8791,.9058;-.1942,-.8779,2.33;1.7773,-.574,1.6173;2.0592,.1755,2.3597;1.3106,2.63,-.7714;2.8686,-1.0148,.7763;4.0103,-.603,.8447;2.4982,-1.9591,-.1213;3.4903,-2.354,-1.0414;3.8189,-1.5017,-1.6561;4.3724,-2.7664,-.5286;3.0352,-3.1205,-1.6806;1.1295,1.3466,-1.5337;1.6361,1.3068,-2.5072;.5056,2.7479,.493;.5609,3.7241,.993;-.2139,1.749,1.0221;-.7415,1.9577,1.965;.4361,.2935,-1.0813;.4003,-.5979,-1.7228;2.3834,2.7499,-.5239;1.0892,3.4893,-1.4325; 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 35 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 12 12 16 16 12 1 1 1 12 1 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 18 18 18 19 19 21 22 22 22 26 26 28 28 30 32 2 6 8 3 9 4 7 5 10 6 11 12 13 30 32 14 15 16 17 19 26 28 34 35 20 21 22 23 24 25 27 32 29 30 31 33 1.39 1.337 1.0892 1.3906 1.0903 1.3941 1.0918 1.3854 1.0903 1.342 1.0917 1.669 1.6585 1.6056 1.6049 1.1033 1.1057 1.4729 1.092 1.4466 1.5036 1.5035 1.1075 1.1065 1.2156 1.3545 1.4095 1.1011 1.1005 1.0969 1.0982 1.3396 1.0982 1.3399 1.1004 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 30 12 12 12 14 14 15 13 13 17 26 26 26 28 28 34 16 16 20 19 21 21 21 23 23 24 18 18 27 18 18 29 12 12 28 12 12 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 18 18 18 18 18 19 19 19 21 22 22 22 22 22 22 26 26 26 28 28 28 30 30 30 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 30 32 30 32 32 14 15 16 15 16 16 17 19 19 28 34 35 34 35 35 20 21 21 22 23 24 25 24 25 25 27 32 32 29 30 30 28 31 31 26 33 33 121.9766 121.6554 116.3679 118.9411 119.5025 121.5564 118.716 120.6511 120.6329 118.9396 121.508 119.5524 121.9898 122.8389 115.1714 119.4368 123.879 116.6752 108.1166 106.2016 105.7936 112.6104 113.0319 110.5844 110.5109 109.6968 108.0885 109.3601 109.5244 109.6414 120.3855 124.486 114.1838 115.391 108.8046 109.6213 108.7939 109.5412 104.0772 124.9287 113.0403 122.0308 115.8105 110.9574 111.4106 106.5068 108.1151 109.8393 110.0127 115.1389 124.2027 120.6405 115.1903 124.1311 120.6599 122.2196 120.6787 117.0291 122.1842 120.5159 117.2244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 30 30 30 32 32 32 6 6 13 13 32 32 6 6 13 13 30 30 12 12 14 14 15 15 13 13 17 17 28 28 34 34 35 35 26 26 34 34 35 35 16 20 19 19 19 18 18 27 27 18 18 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 26 26 26 26 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 32 32 32 32 32 32 16 16 16 16 16 16 19 19 19 19 26 26 26 26 26 26 28 28 28 28 28 28 21 21 22 22 22 32 32 32 32 30 30 30 30 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 30 32 13 30 32 14 15 16 14 15 16 14 15 16 28 31 28 31 28 31 26 33 26 33 26 33 17 19 17 19 17 19 20 21 20 21 27 32 27 32 27 32 29 30 29 30 29 30 22 22 23 24 25 12 33 12 33 12 31 12 31 0.0451 -179.9777 -179.8105 0.1667 -0.1377 -179.0132 179.7251 0.8496 0.0546 -179.9852 -179.9221 0.0381 -0.061 179.9292 179.9788 -0.031 -0.0315 -179.9845 179.9781 0.0251 0.1309 179.0861 -179.9128 -0.9575 -4.7764 -125.8613 116.5788 176.3196 55.2346 -62.3253 60.5701 -60.0845 -179.5903 177.5882 56.9336 -62.5722 -56.1905 -176.8451 63.6491 -124.4028 58.7875 117.4472 -59.3624 -10.0798 173.1106 124.5397 -58.7096 -117.3357 59.415 9.9594 -173.2899 80.7321 -87.4839 -158.8096 32.9744 -38.8087 152.9752 168.0369 -12.1228 -0.8283 179.0121 173.8823 -7.6534 -63.5466 114.9177 49.6682 -131.8675 -174.0432 7.5244 63.3801 -115.0524 -49.7872 131.7804 175.1553 -4.9991 -61.0398 59.4785 179.4519 -1.521 -178.3731 176.8631 0.011 1.7576 178.6774 -176.5934 0.3264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00097 0.00275 0.00333 0.00571 0.00599 0.00893 0.01106 0.01214 0.01451 0.01580 0.01673 0.01696 0.01799 0.01833 0.01887 0.02065 0.02259 0.02464 0.02617 0.02772 0.03117 0.03140 0.03441 0.03986 0.04207 0.04409 0.04479 0.04956 0.05652 0.06612 0.06762 0.08204 0.08253 0.08473 0.08805 0.09804 0.10170 0.10671 0.10842 0.10981 0.11360 0.11910 0.12048 0.12162 0.12291 0.12739 0.12886 0.13068 0.13321 0.13628 0.15101 0.15118 0.17987 0.18863 0.19044 0.19097 0.19611 0.20316 0.20487 0.21457 0.21653 0.21969 0.23556 0.25909 0.26042 0.28129 0.29590 0.30324 0.30372 0.32377 0.32785 0.33265 0.33568 0.34165 0.34280 0.34349 0.34772 0.34852 0.35017 0.35227 0.35324 0.36681 0.36802 0.36937 0.37035 0.37089 0.38021 0.40329 0.41957 0.44673 0.45984 0.48290 0.50940 0.53576 0.56855 0.57254 0.63778 0.86609 Angle between quadratic step and forces= 70.06 degrees. 1 2 0.00028309 0.00000009 0.00000009 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 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.62677 2.52652 2.05828 2.62788 2.06038 2.63453 2.06317 2.61810 2.06039 2.53610 2.06305 3.15399 3.13420 3.03413 3.03274 2.08486 2.08952 2.78344 2.06359 2.73364 2.84149 2.84129 2.09280 2.09104 2.29713 2.55962 2.66354 2.08075 2.07973 2.07279 2.07521 2.53144 2.07522 2.53210 2.07947 2.07647 2.12889 2.12329 2.03100 2.07591 2.08571 2.12156 2.07198 2.10576 2.10544 2.07589 2.12071 2.08658 2.12912 2.14394 2.01012 2.08457 2.16210 2.03637 1.88699 1.85357 1.84645 1.96542 1.97278 1.93006 1.92878 1.91457 1.88650 1.90869 1.91156 1.91360 2.10112 2.17269 1.99288 2.01395 1.89900 1.91325 1.89881 1.91185 1.81649 2.18042 1.97293 2.12984 2.02128 1.93657 1.94448 1.85889 1.88696 1.91706 1.92008 2.00955 2.16775 2.10557 2.01045 2.16650 2.10591 2.13313 2.10624 2.04254 2.13252 2.10340 2.04595 0.00079 -3.14120 -3.13829 0.00291 -0.00240 -3.12437 3.13679 0.01483 0.00095 -3.14133 -3.14023 0.00066 -0.00106 3.14036 3.14122 -0.00054 -0.00055 -3.14132 3.14121 0.00044 0.00228 3.12564 -3.14007 -0.01671 -0.08336 -2.19669 2.03468 3.07736 0.96403 -1.08778 1.05715 -1.04867 -3.13444 3.09950 0.99368 -1.09209 -0.98071 -3.08653 1.11089 -2.17124 1.02604 2.04984 -1.03607 -0.17593 3.02135 2.17363 -1.02468 -2.04789 1.03699 0.17383 -3.02448 1.40904 -1.52688 -2.77175 0.57551 -0.67734 2.66992 2.93280 -0.21158 -0.01446 3.12435 3.03482 -0.13358 -1.10910 2.00569 0.86687 -2.30152 -3.03763 0.13133 1.10619 -2.00804 -0.86895 2.30000 3.05704 -0.08725 -1.06535 1.03810 3.13203 -0.02655 -3.11320 3.08684 0.00019 0.03068 3.11851 -3.08214 0.00570 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00016 0.00003 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00000 0.00001 -0.00001 -0.00008 0.00007 -0.00007 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00000 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 0.00012 0.00009 0.00012 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 0.00005 0.00004 0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00009 -0.00012 -0.00006 -0.00008 0.00006 0.00004 -0.00001 0.00008 0.00007 0.00002 -0.00019 -0.00016 -0.00015 -0.00014 -0.00012 -0.00011 -0.00006 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 0.00003 -0.00008 -0.00005 0.00011 0.00013 -0.00002 -0.00000 0.00005 0.00007 -0.00003 -0.00006 -0.00003 -0.00006 0.00000 -0.00004 0.00019 0.00018 0.00016 0.00015 -0.00009 -0.00009 -0.00013 -0.00014 -0.00013 -0.00014 0.00006 0.00006 0.00008 0.00009 0.00011 0.00011 -0.00002 -0.00003 0.00070 0.00071 0.00068 0.00004 0.00002 0.00004 0.00002 0.00003 -0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00016 0.00003 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00000 0.00001 -0.00001 -0.00008 0.00007 -0.00007 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00000 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 0.00012 0.00009 0.00012 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 0.00005 0.00004 0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00009 -0.00012 -0.00006 -0.00008 0.00006 0.00004 -0.00001 0.00008 0.00007 0.00002 -0.00019 -0.00016 -0.00015 -0.00014 -0.00012 -0.00011 -0.00006 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 0.00003 -0.00008 -0.00005 0.00011 0.00013 -0.00002 -0.00000 0.00005 0.00007 -0.00003 -0.00006 -0.00003 -0.00006 0.00000 -0.00004 0.00019 0.00018 0.00016 0.00015 -0.00009 -0.00009 -0.00013 -0.00014 -0.00013 -0.00014 0.00006 0.00006 0.00008 0.00009 0.00011 0.00011 -0.00002 -0.00003 0.00070 0.00071 0.00068 0.00004 0.00002 0.00004 0.00002 0.00003 -0.00001 0.00003 -0.00000 2.62675 2.52653 2.05828 2.62790 2.06038 2.63451 2.06317 2.61813 2.06039 2.53606 2.06305 3.15415 3.13423 3.03408 3.03273 2.08486 2.08952 2.78342 2.06359 2.73360 2.84147 2.84129 2.09281 2.09104 2.29713 2.55965 2.66351 2.08075 2.07974 2.07279 2.07521 2.53144 2.07522 2.53211 2.07947 2.07646 2.12890 2.12327 2.03101 2.07591 2.08573 2.12155 2.07198 2.10575 2.10546 2.07588 2.12072 2.08658 2.12913 2.14390 2.01015 2.08456 2.16211 2.03636 1.88691 1.85363 1.84638 1.96544 1.97280 1.93010 1.92876 1.91454 1.88649 1.90869 1.91160 1.91361 2.10109 2.17272 1.99289 2.01396 1.89900 1.91328 1.89878 1.91187 1.81648 2.18044 1.97292 2.12982 2.02126 1.93660 1.94449 1.85890 1.88695 1.91706 1.92005 2.00956 2.16773 2.10558 2.01044 2.16650 2.10591 2.13309 2.10628 2.04254 2.13250 2.10342 2.04595 0.00076 -3.14122 -3.13831 0.00289 -0.00231 -3.12425 3.13689 0.01495 0.00091 -3.14138 -3.14028 0.00062 -0.00102 3.14041 3.14127 -0.00049 -0.00053 -3.14134 3.14123 0.00042 0.00219 3.12553 -3.14013 -0.01679 -0.08331 -2.19666 2.03468 3.07744 0.96409 -1.08776 1.05696 -1.04883 -3.13460 3.09936 0.99356 -1.09220 -0.98077 -3.08656 1.11086 -2.17130 1.02601 2.04983 -1.03604 -0.17601 3.02130 2.17374 -1.02454 -2.04792 1.03698 0.17388 -3.02441 1.40901 -1.52695 -2.77178 0.57545 -0.67734 2.66989 2.93299 -0.21140 -0.01430 3.12450 3.03473 -0.13367 -1.10923 2.00556 0.86674 -2.30166 -3.03757 0.13139 1.10627 -2.00796 -0.86884 2.30011 3.05702 -0.08728 -1.06464 1.03880 3.13270 -0.02651 -3.11318 3.08688 0.00021 0.03070 3.11850 -3.08211 0.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001730 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.189505e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 18 18 18 19 19 21 22 22 22 26 26 28 28 30 32 2 6 8 3 9 4 7 5 10 6 11 12 13 30 32 14 15 16 17 19 26 28 34 35 20 21 22 23 24 25 27 32 29 30 31 33 1.39 1.337 1.0892 1.3906 1.0903 1.3941 1.0918 1.3854 1.0903 1.342 1.0917 1.669 1.6585 1.6056 1.6049 1.1033 1.1057 1.4729 1.092 1.4466 1.5036 1.5035 1.1075 1.1065 1.2156 1.3545 1.4095 1.1011 1.1005 1.0969 1.0982 1.3396 1.0982 1.3399 1.1004 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 30 12 12 12 14 14 15 13 13 17 26 26 26 28 28 34 16 16 20 19 21 21 21 23 23 24 18 18 27 18 18 29 12 12 28 12 12 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 18 18 18 18 18 19 19 19 21 22 22 22 22 22 22 26 26 26 28 28 28 30 30 30 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 30 32 30 32 32 14 15 16 15 16 16 17 19 19 28 34 35 34 35 35 20 21 21 22 23 24 25 24 25 25 27 32 32 29 30 30 28 31 31 26 33 33 121.9766 121.6554 116.3679 118.9411 119.5025 121.5564 118.716 120.6511 120.6329 118.9396 121.508 119.5524 121.9898 122.8389 115.1714 119.4368 123.879 116.6752 108.1166 106.2016 105.7936 112.6104 113.0319 110.5844 110.5109 109.6968 108.0885 109.3601 109.5244 109.6414 120.3855 124.486 114.1838 115.391 108.8046 109.6213 108.7939 109.5412 104.0772 124.9287 113.0403 122.0308 115.8105 110.9574 111.4106 106.5068 108.1151 109.8393 110.0127 115.1389 124.2027 120.6405 115.1903 124.1311 120.6599 122.2196 120.6787 117.0291 122.1842 120.5159 117.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 30 30 30 32 32 32 6 6 13 13 32 32 6 6 13 13 30 30 12 12 14 14 15 15 13 13 17 17 28 28 34 34 35 35 26 26 34 34 35 35 16 20 19 19 19 18 18 27 27 18 18 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 26 26 26 26 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 32 32 32 32 32 32 16 16 16 16 16 16 19 19 19 19 26 26 26 26 26 26 28 28 28 28 28 28 21 21 22 22 22 32 32 32 32 30 30 30 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 30 32 13 30 32 14 15 16 14 15 16 14 15 16 28 31 28 31 28 31 26 33 26 33 26 33 17 19 17 19 17 19 20 21 20 21 27 32 27 32 27 32 29 30 29 30 29 30 22 22 23 24 25 12 33 12 33 12 31 12 0.0451 -179.9777 -179.8105 0.1667 -0.1377 -179.0132 179.7251 0.8496 0.0546 -179.9852 -179.9221 0.0381 -0.061 179.9292 179.9788 -0.031 -0.0315 -179.9845 179.9781 0.0251 0.1309 179.0861 -179.9128 -0.9575 -4.7764 -125.8613 116.5788 176.3196 55.2346 -62.3253 60.5701 -60.0845 -179.5903 177.5882 56.9336 -62.5722 -56.1905 -176.8451 63.6491 -124.4028 58.7875 117.4472 -59.3624 -10.0798 173.1106 124.5397 -58.7096 -117.3357 59.415 9.9594 -173.2899 80.7321 -87.4839 -158.8096 32.9744 -38.8087 152.9752 168.0369 -12.1228 -0.8283 179.0121 173.8823 -7.6534 -63.5466 114.9177 49.6682 -131.8675 -174.0432 7.5244 63.3801 -115.0524 -49.7872 131.7804 175.1553 -4.9991 -61.0398 59.4785 179.4519 -1.521 -178.3731 176.8631 0.011 1.7576 178.6774 -176.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 355 A 337 A 337 569 355 65 64 1267.4558527084 35 35 35 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 -0.0275617433 0.000000 1.390027 0.000000 2.395155 1.390613 0.000000 2.733105 2.395909 1.394132 0.000000 2.313492 2.732685 2.394221 1.385440 0.000000 1.336977 2.384960 2.772223 2.385487 1.342046 0.000000 3.392735 2.161903 1.091782 2.164881 3.391058 3.864005 0.000000 1.089193 2.169712 3.396781 3.821334 3.278929 2.065760 4.315093 0.000000 2.147940 1.090305 2.170146 3.398886 3.822131 3.358901 2.517832 2.498677 0.000000 3.822574 3.398051 2.172827 1.090311 2.144364 3.360543 2.520268 4.910086 4.324380 0.000000 3.271321 3.822457 3.406099 2.179839 1.091720 2.058948 4.326640 4.122558 4.910851 2.515412 0.000000 2.657240 3.949477 4.439052 3.884794 2.568626 1.669019 5.530578 2.781506 4.805108 4.710463 2.604833 0.000000 2.968961 4.351435 5.252662 5.078260 3.932489 2.694054 6.310026 2.441047 4.907933 6.039447 4.201625 1.658549 0.000000 2.869860 4.167747 5.197352 5.211066 4.208747 2.923668 6.205140 2.159817 4.582520 6.219011 4.628078 2.291342 1.103262 0.000000 2.911447 4.198392 5.189671 5.170902 4.159723 2.907998 6.198906 2.274134 4.640209 6.163795 4.555749 2.282461 1.105728 1.802395 0.000000 4.429076 5.816295 6.659062 6.342452 5.083221 3.982591 7.731664 3.895036 6.376410 7.226947 5.102871 2.537183 1.472932 2.114925 2.118266 0.000000 5.066286 6.435290 7.217645 6.826520 5.543189 4.538012 8.289616 4.586363 7.020201 7.659862 5.458995 3.057357 2.233642 3.086494 2.487648 1.092004 0.000000 5.519661 6.618394 6.645081 5.575588 4.269585 4.252619 7.657957 5.813508 7.608242 5.912346 3.433926 3.041988 4.223963 4.921591 4.918165 4.023658 4.048346 0.000000 5.357036 6.720428 7.535205 7.173617 5.901745 4.879128 8.601458 4.828090 7.270153 8.015442 5.830115 3.408994 2.583594 2.738995 3.437091 1.446580 2.139938 4.255323 0.000000 6.522233 7.893878 8.656149 8.200865 6.882868 5.950050 9.732178 6.020754 8.470555 8.983363 6.675557 4.384129 3.700612 3.949804 4.467565 2.363021 2.589969 4.511379 1.215589 0.000000 5.088815 6.356875 7.200642 6.951295 5.794940 4.766308 8.218471 4.551762 6.837090 7.813337 5.848326 3.585794 2.822845 2.452297 3.798254 2.336869 3.302266 4.784733 1.354491 2.249185 0.000000 6.295553 7.491134 8.265007 7.970511 6.844302 5.938757 9.249091 5.813017 7.960423 8.762088 6.812183 4.793648 4.218918 3.790665 5.207686 3.629200 4.473688 5.446522 2.341741 2.625636 1.409484 0.000000 6.684870 7.884303 8.505182 8.037855 6.863289 6.122916 9.501853 6.351258 8.470172 8.728463 6.663217 4.887525 4.640023 4.390985 5.690596 3.967866 4.694311 4.913804 2.656436 2.664316 2.075867 1.101086 0.000000 7.123006 8.345393 9.200322 8.952307 7.806142 6.830706 10.189652 6.530924 8.749875 9.774487 7.781556 5.615428 4.824432 4.433063 5.708959 4.018242 4.727430 6.209305 2.651855 2.588008 2.080953 1.100544 1.782454 0.000000 6.266779 7.335140 8.109733 7.919822 6.923324 6.047226 9.027217 5.803677 7.729407 8.710179 6.994006 5.159031 4.635957 3.982596 5.616244 4.352297 5.304710 6.071989 3.240005 3.696725 2.017008 1.096874 1.798695 1.800160 0.000000 4.863215 5.953190 6.059468 5.108059 3.828960 3.690102 7.073561 5.131885 6.900784 5.546857 3.185846 2.580742 3.742868 4.134049 4.650649 3.746661 4.170688 1.503649 3.733238 4.213877 3.846619 4.417061 3.919289 5.333287 4.858831 0.000000 5.689864 6.707134 6.751701 5.785977 4.615391 4.574103 7.714935 5.961114 7.636785 6.129466 3.953533 3.589604 4.634283 4.863864 5.614363 4.535325 5.014572 2.206771 4.206005 4.529850 4.135504 4.357563 3.657420 5.290891 4.716110 1.098153 0.000000 4.916457 6.006745 6.081201 5.086946 3.788794 3.696876 7.097910 5.210984 6.974846 5.500027 3.078413 2.582135 3.738570 4.651210 4.124399 3.730497 3.537724 1.503544 4.452220 4.861560 5.148236 6.106738 5.801366 6.812043 6.749904 2.541740 3.515132 0.000000 5.768257 6.789361 6.786236 5.755087 4.558908 4.583789 7.754468 6.077850 7.752156 6.057937 3.805342 3.590908 4.626964 5.611269 4.851411 4.510382 4.087239 2.207288 5.275422 5.535691 6.106905 7.047231 6.703832 7.679199 7.753597 3.515652 4.387560 1.098157 0.000000 3.715799 4.853533 5.103646 4.318995 3.017010 2.618959 6.149909 3.958629 5.764950 4.939704 2.671005 1.605590 2.715938 3.662440 2.934537 3.116983 3.071143 2.513334 4.147409 4.838043 4.734261 5.900293 5.831233 6.620281 6.447690 2.915265 4.009247 1.339931 2.121809 0.000000 3.837479 4.864988 5.142948 4.489179 3.370246 2.970459 6.132512 4.050725 5.701105 5.115833 3.203211 2.364690 3.103118 4.107481 2.910899 3.588176 3.343064 3.485811 4.825139 5.512849 5.494533 6.748097 6.773255 7.395115 7.303490 4.014314 5.106560 2.084814 2.400271 1.100411 0.000000 3.644104 4.786517 5.079146 4.347516 3.072060 2.611367 6.123103 3.850954 5.673358 4.996562 2.801707 1.604858 2.721971 2.948837 3.661471 3.135950 3.806480 2.513952 3.328634 4.157916 3.201342 4.042169 3.872551 5.016334 4.332412 1.339580 2.121290 2.916753 4.010882 2.639203 3.665518 0.000000 3.713066 4.746113 5.100302 4.537876 3.456521 2.957235 6.085651 3.861562 5.536350 5.213125 3.394098 2.360900 3.108243 2.926984 4.105678 3.612880 4.474034 3.486136 3.537197 4.429893 2.969663 3.618842 3.536658 4.680401 3.647960 2.085341 2.402153 4.014404 5.106949 3.663306 4.629720 1.098819 0.000000 6.331131 7.515845 7.651703 6.636753 5.302924 5.132713 8.686227 6.479431 8.460660 7.010972 4.518732 3.720423 4.570890 5.284506 5.286707 4.000084 3.879165 1.107464 4.012371 3.970114 4.727635 5.248148 4.628041 5.863977 6.018646 2.135648 2.564059 2.135418 2.563471 3.183943 4.072704 3.183756 4.071545 0.000000 6.186070 7.148450 6.968469 5.761417 4.584357 4.865360 7.910781 6.619966 8.188716 5.895450 3.590897 3.914140 5.245555 5.912175 5.905583 5.126948 5.128667 1.106531 5.322789 5.519506 5.778412 6.329465 5.693054 7.122511 6.894717 2.145416 2.493418 2.144303 2.493479 3.279023 4.152170 3.280668 4.154986 1.745570 0.000000 C14H17BNO2(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 0 224.96629999999993 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:2.3395,-1.475,-.4639;3.6528,-1.8567,-.215;4.513,-.95,.3946;4.0254,.3108,.7355;2.7037,.6168,.4547;1.8801,-.2631,-.1356;5.5501,-1.2203,.6028;1.6276,-2.1506,-.9361;3.9849,-2.8553,-.5;4.6596,1.0562,1.216;2.2562,1.5835,.6937;.3081,.2364,-.3905;-.4874,-.9638,-1.2136;-.4946,-1.8969,-.625;.0129,-1.1456,-2.1828;-1.8717,-.5182,-1.4469;-2.102,.1613,-2.2701;-.9173,2.8788,.4869;-2.963,-.7148,-.5179;-4.0513,-.1793,-.5991;-2.6597,-1.5775,.4813;-3.6432,-1.731,1.4792;-3.8395,-.775,1.9891;-4.5919,-2.0941,1.0558;-3.2483,-2.4611,2.1963;-.8479,1.6883,1.4028;-1.306,1.8321,2.3904;-.1689,2.7392,-.8096;-.1359,3.6447,-1.43;.4025,1.6022,-1.2292;.9026,1.6259,-2.2092;-.3048,.5106,1.0672;-.3403,-.2914,1.8175;-1.9801,3.096,.2638;-.565,3.7807,1.0225; 0.6996590 0.2731653 0.2336254 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= 354 354 354 354 354 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -772.930949443222 -772.930949443 1 0.7581 7.646692291993e+02 -4.330349985319e+03 1.525321515712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603008 LenY= 1572476542 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. 0.7581 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10550 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.52D-14 1.00D-09 XBig12= 1.74D+02 3.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.52D-14 1.00D-09 XBig12= 1.99D+01 5.49D-01. 105 vectors produced by pass 2 Test12= 3.52D-14 1.00D-09 XBig12= 7.08D-01 2.74D-01. 105 vectors produced by pass 3 Test12= 3.52D-14 1.00D-09 XBig12= 1.61D-02 1.79D-02. 105 vectors produced by pass 4 Test12= 3.52D-14 1.00D-09 XBig12= 2.02D-04 2.09D-03. 105 vectors produced by pass 5 Test12= 3.52D-14 1.00D-09 XBig12= 1.78D-06 1.32D-04. 105 vectors produced by pass 6 Test12= 3.52D-14 1.00D-09 XBig12= 1.51D-08 1.09D-05. 67 vectors produced by pass 7 Test12= 3.52D-14 1.00D-09 XBig12= 1.21D-10 7.64D-07. 7 vectors produced by pass 8 Test12= 3.52D-14 1.00D-09 XBig12= 1.08D-12 6.34D-08. 3 vectors produced by pass 9 Test12= 3.52D-14 1.00D-09 XBig12= 1.08D-14 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.71D-15 Solved reduced A of dimension 812 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.50 Bohr**3. 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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) 0 2-A -772.9309494 0.758088 0. 0.750042 4.916E-9 5.28E-6 0.2885488 0.3058077 -772.6251417 -772.6241975 -772.6907888 3.9352793,-0.063741,-3.8715383,1.9272343,-3.0549009,-1.2792323 C01 [X(C14H17B1N1O2)] -3.5175371 -0.543662 -0.7435989 0.3216672 -0.1371134 0.1519458 0.201133 0.1024259 0.0167411 -0.0275015 -0.0750956 0.0772852 -0.3044037 0.1910493 -0.165526 0.1041735 -0.013082 -0.023545 -0.1271883 0.0101532 -0.1342916 0.158276 0.0229338 0.0517462 -0.027723 0.1263414 -0.1007052 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0.027064 0.1034886 -0.0540424 204.7282723|19.3397221|167.6001589|-3.3948059|-12.4242786|133.1629282 -0.000005195 -0.000000732 -0.000000843 0.000009637 -0.000007020 0.000005167 -0.000001940 0.000007057 -0.000005205 -0.000006822 -0.000004873 -0.000001538 0.000012621 -0.000009362 0.000012874 -0.000012217 -0.000001527 -0.000014386 0.000000587 -0.000003617 -0.000000189 0.000000199 -0.000001456 0.000002822 -0.000000120 -0.000000983 0.000000298 -0.000000837 -0.000001680 0.000000824 -0.000004119 0.000000078 -0.000000689 0.000013583 0.000022190 0.000001037 0.000003546 -0.000003269 0.000005773 -0.000002995 -0.000000440 0.000000345 0.000000693 -0.000000045 -0.000001649 0.000004780 -0.000005440 -0.000009445 -0.000002009 0.000002526 -0.000000104 -0.000005407 -0.000002592 -0.000005178 -0.000004355 0.000014996 0.000011494 0.000001645 -0.000000368 -0.000000352 0.000002547 -0.000009492 -0.000008570 -0.000006052 0.000005762 0.000005048 0.000002291 0.000001494 -0.000000295 0.000001826 0.000000230 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AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:-2.4818,-1.1564,.5506;-3.822,-1.4125,.2856;-4.544,-.4993,-.4751;-3.8954,.6414,-.9459;-2.557,.8262,-.6393;-1.8675,-.0589,.097;-5.5983,-.6725,-.6999;-1.8741,-1.8427,1.1388;-4.2826,-2.3204,.676;-4.4172,1.3864,-1.5471;-1.9874,1.6952,-.9743;-.2565,.2841,.3664;.3581,-.8828,1.3721;.2728,-1.8791,.9058;-.1942,-.8779,2.3299;1.7773,-.574,1.6173;2.0592,.1755,2.3597;1.3106,2.63,-.7714;2.8686,-1.0148,.7763;4.0103,-.603,.8447;2.4982,-1.9591,-.1213;3.4903,-2.354,-1.0414;3.8189,-1.5017,-1.6561;4.3724,-2.7664,-.5286;3.0352,-3.1205,-1.6806;1.1295,1.3466,-1.5337;1.6361,1.3068,-2.5072;.5056,2.7479,.493;.5609,3.7241,.993;-.2139,1.749,1.0221;-.7415,1.9577,1.965;.4361,.2935,-1.0813;.4003,-.5979,-1.7228;2.3834,2.7499,-.5239;1.0892,3.4893,-1.4325; Gaussian 16 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C14H17BNO2)] 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 0 224.96629999999993 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:-2.4818,-1.1564,.5506;-3.822,-1.4125,.2856;-4.544,-.4993,-.4751;-3.8954,.6414,-.9459;-2.557,.8262,-.6393;-1.8675,-.0589,.097;-5.5983,-.6725,-.6999;-1.8741,-1.8427,1.1388;-4.2826,-2.3204,.676;-4.4172,1.3864,-1.5471;-1.9874,1.6952,-.9743;-.2565,.2841,.3664;.3581,-.8828,1.3721;.2728,-1.8791,.9058;-.1942,-.8779,2.33;1.7773,-.574,1.6173;2.0592,.1755,2.3597;1.3106,2.63,-.7714;2.8686,-1.0148,.7763;4.0103,-.603,.8447;2.4982,-1.9591,-.1213;3.4903,-2.354,-1.0414;3.8189,-1.5017,-1.6561;4.3724,-2.7664,-.5286;3.0352,-3.1205,-1.6806;1.1295,1.3466,-1.5337;1.6361,1.3068,-2.5072;.5056,2.7479,.493;.5609,3.7241,.993;-.2139,1.749,1.0221;-.7415,1.9577,1.965;.4361,.2935,-1.0813;.4003,-.5979,-1.7228;2.3834,2.7499,-.5239;1.0892,3.4893,-1.4325; chk=35_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 12 12 16 16 12 1 1 1 12 1 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 903 A 796 A 796 1207 903 65 64 1267.4558527084 35 35 35 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 -0.0275617433 0.000000 1.390027 0.000000 2.395155 1.390613 0.000000 2.733105 2.395909 1.394132 0.000000 2.313492 2.732685 2.394221 1.385440 0.000000 1.336977 2.384960 2.772223 2.385487 1.342046 0.000000 3.392735 2.161903 1.091782 2.164881 3.391058 3.864005 0.000000 1.089193 2.169712 3.396781 3.821334 3.278929 2.065760 4.315093 0.000000 2.147940 1.090305 2.170146 3.398886 3.822131 3.358901 2.517832 2.498677 0.000000 3.822574 3.398051 2.172827 1.090311 2.144364 3.360543 2.520268 4.910086 4.324380 0.000000 3.271321 3.822457 3.406099 2.179839 1.091720 2.058948 4.326640 4.122558 4.910851 2.515412 0.000000 2.657240 3.949477 4.439052 3.884794 2.568626 1.669019 5.530578 2.781506 4.805108 4.710463 2.604833 0.000000 2.968961 4.351435 5.252662 5.078260 3.932489 2.694054 6.310026 2.441047 4.907933 6.039447 4.201625 1.658549 0.000000 2.869860 4.167747 5.197352 5.211066 4.208747 2.923668 6.205140 2.159817 4.582520 6.219011 4.628078 2.291342 1.103262 0.000000 2.911447 4.198392 5.189671 5.170902 4.159723 2.907998 6.198906 2.274134 4.640209 6.163795 4.555749 2.282461 1.105728 1.802395 0.000000 4.429076 5.816295 6.659062 6.342452 5.083221 3.982591 7.731664 3.895036 6.376410 7.226947 5.102871 2.537183 1.472932 2.114925 2.118266 0.000000 5.066286 6.435290 7.217645 6.826520 5.543189 4.538012 8.289616 4.586363 7.020201 7.659862 5.458995 3.057357 2.233642 3.086494 2.487648 1.092004 0.000000 5.519661 6.618394 6.645081 5.575588 4.269585 4.252619 7.657957 5.813508 7.608242 5.912346 3.433926 3.041988 4.223963 4.921591 4.918165 4.023658 4.048346 0.000000 5.357036 6.720428 7.535205 7.173617 5.901745 4.879128 8.601458 4.828090 7.270153 8.015442 5.830115 3.408994 2.583594 2.738995 3.437091 1.446580 2.139938 4.255323 0.000000 6.522233 7.893878 8.656149 8.200865 6.882868 5.950050 9.732178 6.020754 8.470555 8.983363 6.675557 4.384129 3.700612 3.949804 4.467565 2.363021 2.589969 4.511379 1.215589 0.000000 5.088815 6.356875 7.200642 6.951295 5.794940 4.766308 8.218471 4.551762 6.837090 7.813337 5.848326 3.585794 2.822845 2.452297 3.798254 2.336869 3.302266 4.784733 1.354491 2.249185 0.000000 6.295553 7.491134 8.265007 7.970511 6.844302 5.938757 9.249091 5.813017 7.960423 8.762088 6.812183 4.793648 4.218918 3.790665 5.207686 3.629200 4.473688 5.446522 2.341741 2.625636 1.409484 0.000000 6.684870 7.884303 8.505182 8.037855 6.863289 6.122916 9.501853 6.351258 8.470172 8.728463 6.663217 4.887525 4.640023 4.390985 5.690596 3.967866 4.694311 4.913804 2.656436 2.664316 2.075867 1.101086 0.000000 7.123006 8.345393 9.200322 8.952307 7.806142 6.830706 10.189652 6.530924 8.749875 9.774487 7.781556 5.615428 4.824432 4.433063 5.708959 4.018242 4.727430 6.209305 2.651855 2.588008 2.080953 1.100544 1.782454 0.000000 6.266779 7.335140 8.109733 7.919822 6.923324 6.047226 9.027217 5.803677 7.729407 8.710179 6.994006 5.159031 4.635957 3.982596 5.616244 4.352297 5.304710 6.071989 3.240005 3.696725 2.017008 1.096874 1.798695 1.800160 0.000000 4.863215 5.953190 6.059468 5.108059 3.828960 3.690102 7.073561 5.131885 6.900784 5.546857 3.185846 2.580742 3.742868 4.134049 4.650649 3.746661 4.170688 1.503649 3.733238 4.213877 3.846619 4.417061 3.919289 5.333287 4.858831 0.000000 5.689864 6.707134 6.751701 5.785977 4.615391 4.574103 7.714935 5.961114 7.636785 6.129466 3.953533 3.589604 4.634283 4.863864 5.614363 4.535325 5.014572 2.206771 4.206005 4.529850 4.135504 4.357563 3.657420 5.290891 4.716110 1.098153 0.000000 4.916457 6.006745 6.081201 5.086946 3.788794 3.696876 7.097910 5.210984 6.974846 5.500027 3.078413 2.582135 3.738570 4.651210 4.124399 3.730497 3.537724 1.503544 4.452220 4.861560 5.148236 6.106738 5.801366 6.812043 6.749904 2.541740 3.515132 0.000000 5.768257 6.789361 6.786236 5.755087 4.558908 4.583789 7.754468 6.077850 7.752156 6.057937 3.805342 3.590908 4.626964 5.611269 4.851411 4.510382 4.087239 2.207288 5.275422 5.535691 6.106905 7.047231 6.703832 7.679199 7.753597 3.515652 4.387560 1.098157 0.000000 3.715799 4.853533 5.103646 4.318995 3.017010 2.618959 6.149909 3.958629 5.764950 4.939704 2.671005 1.605590 2.715938 3.662440 2.934537 3.116983 3.071143 2.513334 4.147409 4.838043 4.734261 5.900293 5.831233 6.620281 6.447690 2.915265 4.009247 1.339931 2.121809 0.000000 3.837479 4.864988 5.142948 4.489179 3.370246 2.970459 6.132512 4.050725 5.701105 5.115833 3.203211 2.364690 3.103118 4.107481 2.910899 3.588176 3.343064 3.485811 4.825139 5.512849 5.494533 6.748097 6.773255 7.395115 7.303490 4.014314 5.106560 2.084814 2.400271 1.100411 0.000000 3.644104 4.786517 5.079146 4.347516 3.072060 2.611367 6.123103 3.850954 5.673358 4.996562 2.801707 1.604858 2.721971 2.948837 3.661471 3.135950 3.806480 2.513952 3.328634 4.157916 3.201342 4.042169 3.872551 5.016334 4.332412 1.339580 2.121290 2.916753 4.010882 2.639203 3.665518 0.000000 3.713066 4.746113 5.100302 4.537876 3.456521 2.957235 6.085651 3.861562 5.536350 5.213125 3.394098 2.360900 3.108243 2.926984 4.105678 3.612880 4.474034 3.486136 3.537197 4.429893 2.969663 3.618842 3.536658 4.680401 3.647960 2.085341 2.402153 4.014404 5.106949 3.663306 4.629720 1.098819 0.000000 6.331131 7.515845 7.651703 6.636753 5.302924 5.132713 8.686227 6.479431 8.460660 7.010972 4.518732 3.720423 4.570890 5.284506 5.286707 4.000084 3.879165 1.107464 4.012371 3.970114 4.727635 5.248148 4.628041 5.863977 6.018646 2.135648 2.564059 2.135418 2.563471 3.183943 4.072704 3.183756 4.071545 0.000000 6.186070 7.148450 6.968469 5.761417 4.584357 4.865360 7.910781 6.619966 8.188716 5.895450 3.590897 3.914140 5.245555 5.912175 5.905583 5.126948 5.128667 1.106531 5.322789 5.519506 5.778412 6.329465 5.693054 7.122511 6.894717 2.145416 2.493418 2.144303 2.493479 3.279023 4.152170 3.280668 4.154986 1.745570 0.000000 C14H17BNO2(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 0 224.96629999999993 AuxInfo=1/0/N:22,18,3,26,28,2,4,16,32,30,13,1,5,19,12,6,20,21/E:(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,17.1/rA:35nC3C3C3C3C3NHHHHHB4CHHC3HCC3O1OCHHHC3HC3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;;s16;s19;s19;s21;s22;s22;s22;s18;s26;s18;s28;s12s28;s30;s12s26;s32;s18;s18;/rC:2.3395,-1.475,-.4639;3.6528,-1.8567,-.215;4.513,-.95,.3946;4.0254,.3108,.7355;2.7037,.6168,.4547;1.8801,-.2631,-.1356;5.5501,-1.2203,.6028;1.6276,-2.1506,-.9361;3.9849,-2.8553,-.5;4.6596,1.0562,1.216;2.2562,1.5835,.6937;.3081,.2364,-.3905;-.4874,-.9638,-1.2136;-.4946,-1.8969,-.625;.0129,-1.1456,-2.1828;-1.8717,-.5182,-1.4469;-2.102,.1613,-2.2701;-.9173,2.8788,.4869;-2.963,-.7148,-.5179;-4.0513,-.1793,-.5991;-2.6597,-1.5775,.4813;-3.6432,-1.731,1.4792;-3.8395,-.775,1.9891;-4.5919,-2.0941,1.0558;-3.2483,-2.4611,2.1963;-.8479,1.6883,1.4028;-1.306,1.8321,2.3904;-.1689,2.7392,-.8096;-.1359,3.6447,-1.43;.4025,1.6022,-1.2292;.9026,1.6259,-2.2092;-.3048,.5106,1.0672;-.3403,-.2914,1.8175;-1.9801,3.096,.2638;-.565,3.7807,1.0225; 0.6996590 0.2731653 0.2336254 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= 895 895 895 895 895 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -773.379491342015 -773.571339167519 -0.191847825504 -773.769701383512 -0.198362215993 -773.769944674833 -0.000243291321 -773.769989538176 -0.000044863343 -773.770006659320 -0.000017121144 -773.770007554336 -0.000000895015 -773.770007860722 -0.000000306387 -773.770007951413 -0.000000090691 -773.770007981633 -0.000000030220 -773.770007989983 -0.000000008350 -773.770007992141 -0.000000002158 -773.770007992652 -0.000000000511 -773.770007992718 -0.000000000066 -773.770007993 14 0.7579 7.696019166573e+02 -4.336807227172e+03 1.526007011557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571213776 LenY= 1570397464 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. 0.7579 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 35 C C C C C N H H H H H B C H H C H C C O O C H H H C H C H C H C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 1 1 -0.00052 -0.00000 -0.00007 0.00087 0.00333 0.00979 0.00001 0.00002 -0.00001 0.00005 0.00011 0.04906 -0.02010 0.00642 0.00916 0.05108 -0.01112 0.00030 -0.03766 0.02108 -0.00438 -0.00148 0.00111 0.00101 0.00000 0.00125 -0.00000 0.00114 0.00001 -0.00253 0.00003 -0.00263 0.00014 -0.00007 -0.00007 -0.58617 -0.00472 -0.08021 0.98255 3.74565 3.16190 0.06015 0.07349 -0.05586 0.21334 0.49803 70.36860 -22.59894 28.67599 40.94822 57.42415 -49.71839 0.33383 -42.34036 -12.77595 2.65790 -1.66279 4.96543 4.49964 0.01512 1.40982 -0.02010 1.28569 0.04404 -2.84737 0.13563 -2.95216 0.61366 -0.32755 -0.30708 -0.20916 -0.00168 -0.02862 0.35060 1.33654 1.12824 0.02146 0.02622 -0.01993 0.07613 0.17771 25.10927 -8.06386 10.23231 14.61134 20.49037 -17.74076 0.11912 -15.10809 -4.55878 0.94841 -0.59333 1.77179 1.60558 0.00540 0.50306 -0.00717 0.45877 0.01571 -1.01601 0.04840 -1.05340 0.21897 -0.11688 -0.10957 -0.19552 -0.00157 -0.02675 0.32774 1.24941 1.05469 0.02006 0.02451 -0.01863 0.07116 0.16612 23.47244 -7.53820 9.56528 13.65886 19.15464 -16.58427 0.11135 -14.12322 -4.26160 0.88658 -0.55465 1.65629 1.50092 0.00504 0.47027 -0.00671 0.42886 0.01469 -0.94978 0.04524 -0.98473 0.20470 -0.10926 -0.10243 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 35 0.003249 0.001384 0.001089 0.001768 0.002864 0.015395 0.000591 0.003150 0.000862 0.000654 0.000948 -0.007639 -0.003973 0.000359 0.009128 -0.385351 -0.051010 -0.001472 0.026237 -0.199672 -0.034721 -0.002270 -0.001499 0.000124 -0.001454 -0.003648 -0.001264 -0.002801 -0.000751 0.005625 0.001445 0.002018 -0.001078 -0.001914 -0.000735 -0.000927 -0.000646 -0.000418 -0.001041 -0.001159 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0.1158 -6.0E-4 -6.0E-4 0.0012 -0.323 -0.299 0.622 -0.115 -0.107 0.222 -0.108 -0.1 0.207 9 H 1 -0.2813 -0.3028 0.9106 -0.3373 0.9196 0.2015 0.8984 0.2504 0.3608 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.23 0.49 -0.093 -0.082 0.175 -0.087 -0.077 0.164 10 H 1 -0.2693 -0.3372 0.9021 -0.6033 0.7892 0.115 0.7507 0.5133 0.4159 -0.0015 -0.001 0.0025 -0.81 -0.542 1.352 -0.289 -0.193 0.482 -0.27 -0.181 0.451 11 H 1 -0.2104 -0.4327 0.8767 0.8606 -0.5074 -0.0439 0.4638 0.7452 0.4791 -0.0271 -0.0234 0.0505 -4.647 -3.999 8.646 -1.658 -1.427 3.085 -1.55 -1.334 2.884 12 B 11 -0.2439 -0.4503 0.8589 0.86 -0.5097 -0.023 0.4481 0.7331 0.5116 -0.0372 -0.0171 0.0543 -4.987 -2.297 7.284 -1.779 -0.82 2.599 -1.663 -0.766 2.43 13 C 13 0.57 0.7517 0.3317 -0.5703 0.0714 0.8183 -0.5914 0.6556 -0.4694 -0.0088 -0.0057 0.0145 -4.693 -3.044 7.737 -1.675 -1.086 2.761 -1.565 -1.015 2.581 14 H 1 0.4777 0.5506 0.6846 -0.1378 0.8166 -0.5605 0.8677 -0.1734 -0.4659 -0.0091 -0.0059 0.015 -4.868 -3.156 8.024 -1.737 -1.126 2.863 -1.624 -1.053 2.677 15 H 1 0.9657 -0.254 -0.0546 -0.0924 -0.5323 0.8415 0.2428 0.8076 0.5375 -0.468 -0.4647 0.9327 -62.797 -62.357 125.153 -22.407 -22.25 44.658 -20.947 -20.8 41.747 16 C 13 0.9527 -0.096 -0.2884 0.2474 0.7963 0.552 0.1767 -0.5972 0.7824 -0.0581 -0.0026 0.0607 -31.008 -1.393 32.401 -11.064 -0.497 11.562 -10.343 -0.465 10.808 17 H 1 -0.1609 -0.4236 0.8915 0.9539 -0.2985 0.0304 0.2532 0.8553 0.4521 -0.0025 -0.0019 0.0043 -0.33 -0.249 0.579 -0.118 -0.089 0.207 -0.11 -0.083 0.193 18 C 13 0.1508 0.7232 0.674 -0.3788 0.672 -0.6363 0.9131 0.1594 -0.3753 -0.0292 -0.0037 0.0329 -3.913 -0.502 4.416 -1.396 -0.179 1.576 -1.305 -0.168 1.473 19 C 13 -0.2921 -0.3969 0.8702 0.8735 -0.4811 0.0738 0.3893 0.7817 0.4872 -0.3715 -0.3668 0.7383 26.882 26.539 -53.421 9.592 9.47 -19.062 8.967 8.853 -17.819 20 O 17 0.8371 -0.5261 0.1499 -0.3878 -0.3777 0.8408 0.3857 0.762 0.5202 -0.0628 -0.0444 0.1072 4.542 3.214 -7.756 1.621 1.147 -2.767 1.515 1.072 -2.587 21 O 17 0.8794 -0.475 0.0307 0.4118 0.7915 0.4517 -0.2388 -0.3846 0.8916 -0.003 -0.0011 0.0041 -0.401 -0.152 0.554 -0.143 -0.054 0.198 -0.134 -0.051 0.185 22 C 13 0.5514 0.7842 0.2844 0.7686 -0.6102 0.1923 -0.3244 -0.1125 0.9392 -0.0028 -0.0019 0.0048 -1.514 -1.028 2.541 -0.54 -0.367 0.907 -0.505 -0.343 0.848 23 H 1 0.1069 0.7238 0.6817 0.8326 -0.44 0.3365 -0.5435 -0.5316 0.6497 -0.003 -0.0018 0.0049 -1.615 -0.986 2.601 -0.576 -0.352 0.928 -0.539 -0.329 0.868 24 H 1 0.2219 0.8206 0.5267 0.9489 -0.3059 0.0769 -0.2242 -0.4827 0.8466 -0.0019 -0.0017 0.0036 -0.995 -0.914 1.909 -0.355 -0.326 0.681 -0.332 -0.305 0.637 25 H 1 0.9881 0.0918 -0.1235 -0.151 0.7328 -0.6635 0.0296 0.6743 0.7379 -0.0037 -0.002 0.0057 -0.496 -0.267 0.763 -0.177 -0.095 0.272 -0.165 -0.089 0.254 26 C 13 0.1517 0.8195 -0.5526 0.9773 -0.208 -0.0403 0.148 0.5339 0.8325 -0.0016 -0.0014 0.003 -0.853 -0.722 1.575 -0.304 -0.258 0.562 -0.285 -0.241 0.525 27 H 1 0.7871 -0.2273 0.5735 -0.574 0.0707 0.8158 0.226 0.9712 0.0749 -0.0041 -0.0017 0.0058 -0.552 -0.222 0.775 -0.197 -0.079 0.276 -0.184 -0.074 0.258 28 C 13 0.2192 -0.0426 0.9747 0.9036 -0.3679 -0.2193 0.3679 0.9289 -0.0422 -0.0015 -0.0013 0.0028 -0.804 -0.691 1.495 -0.287 -0.247 0.534 -0.268 -0.231 0.499 29 H 1 -0.2435 0.1506 0.9581 -0.4829 0.8379 -0.2544 0.8411 0.5247 0.1312 -0.0061 -0.0036 0.0096 -0.813 -0.481 1.293 -0.29 -0.171 0.461 -0.271 -0.16 0.431 30 C 13 -0.3959 0.7453 0.5365 0.575 -0.2543 0.7776 0.7159 0.6164 -0.3279 -0.0029 -0.0023 0.0052 -1.55 -1.207 2.757 -0.553 -0.431 0.984 -0.517 -0.402 0.919 31 H 1 0.3555 0.7257 -0.589 0.6559 -0.6426 -0.396 0.6659 0.2456 0.7045 -0.0062 -0.0037 0.0099 -0.833 -0.499 1.332 -0.297 -0.178 0.475 -0.278 -0.166 0.444 32 C 13 -0.2398 0.9685 0.0668 0.8935 0.2471 -0.375 0.3797 0.0302 0.9246 -0.0032 -0.0021 0.0053 -1.714 -1.106 2.82 -0.612 -0.395 1.006 -0.572 -0.369 0.941 33 H 1 0.0817 -0.3866 0.9186 0.9965 0.0145 -0.0825 0.0185 0.9221 0.3864 -0.0024 -0.0019 0.0043 -1.294 -1.021 2.314 -0.462 -0.364 0.826 -0.432 -0.34 0.772 34 H 1 PT8672.500S Fri Jul 5 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2.15523 2.17141 2.18042 2.18812 2.19915 2.21986 2.23604 2.25114 2.25934 2.28551 2.28800 2.29426 2.30605 2.31641 2.32581 2.34939 2.35848 2.36883 2.38351 2.39606 2.41727 2.42517 2.42904 2.43415 2.44605 2.44862 2.46105 2.47319 2.48381 2.49250 2.51134 2.51901 2.52774 2.53510 2.55191 2.56352 2.57250 2.60250 2.60521 2.61265 2.63003 2.64627 2.65962 2.67141 2.67666 2.68356 2.70250 2.71678 2.72768 2.73827 2.74061 2.75392 2.76610 2.77506 2.78001 2.79772 2.80434 2.80851 2.83016 2.83210 2.84982 2.85737 2.86385 2.86850 2.87211 2.87550 2.87727 2.88677 2.89382 2.90327 2.91434 2.91978 2.92956 2.94330 2.94952 2.95475 2.95946 2.96369 2.96907 2.98126 2.98700 2.99705 3.00517 3.01764 3.02434 3.02658 3.04100 3.05198 3.06134 3.06468 3.07164 3.07961 3.08301 3.09061 3.09280 3.09958 3.10624 3.11527 3.11798 3.13199 3.14048 3.14092 3.15203 3.15729 3.16162 3.16781 3.16999 3.17568 3.18359 3.19420 3.20272 3.20406 3.21011 3.21472 3.22042 3.23075 3.23659 3.24645 3.25679 3.26053 3.26407 3.26970 3.27951 3.28870 3.28928 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 NSF 2024-07-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-773.770008 S2=0.757867 S2-1=0. S2A=0.750042 RMSD=8.556e-09 Dipole=-3.5680042,-0.5251215,-0.7184153 Quadrupole=3.2928782,0.3153093,-3.6081875,2.3367427,-3.1246998,-1.3575316 PG=C01 [X(C14H17B1N1O2)] 0 -2.481777914 -1.1563848945 0.5506269457 0 -3.822049942 -1.4125025561 0.2855790124 0 -4.5440337504 -0.4993232251 -0.4751103912 0 -3.8953787713 0.641373208 -0.9459221464 0 -2.5569883809 0.8261861259 -0.6393310861 0 -1.8674862812 -0.0589255443 0.0970464062 0 -5.598288123 -0.6725121189 -0.6999252954 0 -1.8741062323 -1.8427338443 1.1388464852 0 -4.2826358913 -2.3203625592 0.6759846501 0 -4.4172006665 1.3863806587 -1.5471236488 0 -1.987426318 1.695228387 -0.9743192603 0 -0.2564505489 0.2840651866 0.3663875633 0 0.358138203 -0.8828368713 1.3720740059 0 0.2727937562 -1.8790765203 0.9058021982 0 -0.1942060758 -0.8779056478 2.3299496863 0 1.7773047727 -0.5740402736 1.6173049184 0 2.0591996624 0.1755023927 2.3597290871 0 1.3105748116 2.6300341341 -0.7713957207 0 2.8686308452 -1.0148154122 0.7762831301 0 4.0102754518 -0.6029675388 0.8447287736 0 2.4981943705 -1.9591497089 -0.1213001142 0 3.4902569148 -2.354010243 -1.041377322 0 3.8188969704 -1.5016781394 -1.6561257451 0 4.3724335518 -2.76640517 -0.528648098 0 3.0351649522 -3.1204648381 -1.6805724245 0 1.1294974785 1.3466480896 -1.5336897989 0 1.636086236 1.3068326286 -2.5072005481 0 0.5056245414 2.7479279903 0.4930416842 0 0.5608899322 3.7241134301 0.9929980262 0 -0.2138608878 1.7490221401 1.0221373215 0 -0.741527983 1.9576822718 1.9649691527 0 0.4360848744 0.2935479563 -1.0813253595 0 0.4003218488 -0.5978800711 -1.7227921903 0 2.3833507586 2.7499118358 -0.5238910125 0 1.0892438341 3.4892997412 -1.4325208848