Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 18-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 52 53 291 (5D, 7F) def2SVP 93 93 C1[X(C11H19BNO)] C1[X(C11H19BNO)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 172.93479999999994 0 2 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.4902,-.8005,1.2153;.8343,-.3578,1.0507;1.4877,-.5183,-.1567;.7815,-1.222,-1.165;-.5077,-1.6498,-.9285;1.2451,-1.4262,-2.1278;-2.7529,-1.4543,.2844;-3.0747,-2.5263,-.3602;-3.0106,-1.6755,1.4999;-1.1594,-1.41,.2171;-3.2748,-.2116,-.2587;-3.2508,-.1503,-1.4067;-4.4194,-.1256,-.0437;-2.7128,1.0982,.1936;-2.9792,1.5965,1.1371;-1.7147,1.62,-.5112;-.9089,2.5578,.1513;-.1643,2.927,-.5628;-1.5047,3.4061,.5311;-.3942,2.0742,1.0042;1.326,.1242,1.8944;-1.0131,-.7234,2.1667;-1.0846,-2.1771,-1.6937;2.894,.0021,-.3998;3.1953,-.3549,-1.3981;2.913,1.5366,-.4346;3.9238,1.9094,-.657;2.2258,1.9288,-1.2013;2.6011,1.9567,.5364;3.9068,-.5425,.6095;3.9095,-1.6423,.6199;4.9204,-.1961,.3636;3.6769,-.198,1.6312; /usr/local/CompChem/Gaussian/g16/g16 Output=42_OMe_p.log chk=42_OMe_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 12 12 12 12 12 1 11 1 1 14 12 1 1 12 1 16 12 1 1 1 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 3 1 1 2 0 1 1 0 1 0 0 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 11 11 11 14 14 16 17 17 17 24 24 24 26 26 26 30 30 30 2 10 22 3 21 4 24 5 6 10 23 8 9 10 11 12 13 14 15 16 17 18 19 20 25 26 30 27 28 29 31 32 33 1.4061 1.3475 1.0884 1.3822 1.0891 1.4179 1.5191 1.3788 1.0879 1.3396 1.0938 1.2916 1.2621 1.5956 1.4531 1.15 1.1678 1.4953 1.0997 1.3286 1.4028 1.0957 1.104 1.1074 1.1022 1.5349 1.53 1.1002 1.1017 1.103 1.0999 1.099 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 7 7 7 12 12 13 11 11 15 14 16 16 16 18 18 19 3 3 3 25 25 26 24 24 24 27 27 28 24 24 24 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 14 14 14 16 17 17 17 17 17 17 24 24 24 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 10 22 22 3 21 21 4 24 24 5 6 6 10 23 23 9 10 11 10 11 11 5 7 7 12 13 14 13 14 14 15 16 16 17 18 19 20 19 20 20 25 26 30 26 30 30 27 28 29 28 29 29 31 32 33 32 33 33 121.5661 122.183 116.1623 120.7314 118.2898 120.9749 116.3168 122.5268 121.1478 119.8456 120.6844 119.4696 123.096 121.5167 115.3371 106.5152 104.5249 115.7103 104.4422 115.8818 108.6143 118.2171 118.5112 121.1288 114.2805 110.2546 120.0711 101.5558 104.3247 104.3708 124.4255 117.7686 117.3318 116.3336 107.9312 111.476 109.8001 109.3943 109.4679 108.7493 106.6781 110.9468 112.6613 107.4518 107.534 111.2623 110.7765 111.3473 110.9368 108.1652 107.9771 107.4939 111.3323 110.5311 111.2301 108.3632 107.7081 107.5287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 22 22 2 2 22 22 1 1 21 21 2 2 24 24 2 2 2 4 4 4 3 3 6 6 4 4 23 23 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 12 12 13 13 11 15 14 14 14 3 3 3 25 25 25 30 30 30 3 3 3 25 25 25 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 16 16 16 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 24 24 24 24 24 24 5 5 5 5 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 3 21 3 21 5 7 5 7 4 24 4 24 5 6 5 6 25 26 30 25 26 30 10 23 10 23 1 7 1 7 1 5 1 5 1 5 12 13 14 12 13 14 12 13 14 15 16 15 16 15 16 17 17 18 19 20 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 0.9824 -179.724 177.4265 -3.2798 3.35 -160.2124 -173.2972 23.1404 -3.9851 177.0705 176.7404 -2.2041 2.8535 -177.3584 -178.1864 1.6017 174.2949 -68.967 56.5264 -4.5996 112.1385 -122.3681 1.4492 178.7515 -178.3415 -1.0391 -4.5753 158.538 177.9691 -18.9176 -151.7237 45.2113 -40.0104 156.9246 84.2106 -78.8544 -40.2157 73.4069 -165.3037 -165.9685 -52.3459 68.9435 76.9069 -169.4705 -48.1811 -79.5584 92.3117 150.7796 -37.3503 44.5878 -143.5421 -158.4715 13.9832 -177.6164 -57.4595 63.1214 -177.3796 -56.963 62.7132 -61.1179 59.2988 178.975 56.3471 176.7638 -63.56 55.8948 176.386 -64.2396 -61.368 59.1232 178.4976 -178.7832 -58.2919 61.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 305 A 291 A 483 305 915.7161618303 33 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 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00305 0.00372 0.00387 0.00545 0.00780 0.01159 0.01526 0.01658 0.01718 0.01984 0.02087 0.02151 0.02180 0.02235 0.02307 0.02430 0.02451 0.03723 0.04548 0.04789 0.05440 0.05453 0.05530 0.05559 0.05582 0.05811 0.06069 0.06377 0.07932 0.09712 0.10134 0.10533 0.12085 0.13124 0.13815 0.15858 0.15957 0.15977 0.15989 0.15997 0.15999 0.16000 0.16000 0.16001 0.16005 0.16006 0.16017 0.16054 0.16732 0.18251 0.19049 0.20389 0.21263 0.21629 0.22357 0.22545 0.22938 0.23938 0.24649 0.24966 0.25186 0.28208 0.28881 0.28972 0.29407 0.30389 0.31058 0.32809 0.33064 0.33240 0.33354 0.33417 0.33438 0.33494 0.33664 0.33689 0.33796 0.33951 0.34172 0.34399 0.34941 0.35024 0.35062 0.40809 0.42830 0.44639 0.46660 0.48066 0.50120 0.54192 0.56316 0.58900 -2.27761609e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.61619 2.53051 2.06063 2.64290 2.06218 2.64166 2.86143 2.61664 2.06247 2.52786 2.06179 2.32003 2.32114 3.04273 3.11926 2.08910 2.08419 2.79961 2.08265 2.58929 2.63589 2.07633 2.08810 2.09436 2.08307 2.89816 2.89441 2.07934 2.07851 2.08168 2.07840 2.07905 2.08105 2.13126 2.13916 2.01267 2.09329 2.07394 2.11590 2.03974 2.12358 2.11967 2.09473 2.10716 2.08121 2.13047 2.13662 2.01602 1.97048 1.86036 1.96147 1.84539 1.96418 1.85045 2.07667 2.10024 2.09546 1.92951 1.86367 2.00149 1.86162 1.89301 1.90944 2.10717 2.00500 2.00510 2.02002 1.88353 1.95068 1.94617 1.90118 1.89341 1.88773 1.86678 1.92695 1.95502 1.87981 1.88079 1.95033 1.92884 1.94147 1.93894 1.88835 1.88129 1.88282 1.94402 1.92521 1.94604 1.88715 1.88363 1.87526 0.00267 3.13303 -3.12332 0.00704 0.01150 -2.97267 3.13855 0.15437 -0.01813 3.10237 3.13497 -0.02771 0.02004 -3.13518 -3.10051 0.02745 3.05166 -1.19096 0.99464 -0.11199 1.92858 -2.16901 -0.00665 3.12065 -3.13482 -0.00751 -0.00950 2.97512 -3.13773 -0.15311 -2.54605 0.75466 -0.44498 2.85572 1.64392 -1.33856 -0.75822 1.26030 -2.90476 -3.00615 -0.98762 1.13050 1.26768 -2.99698 -0.87885 -1.13666 1.38735 2.98049 -0.77869 0.95622 -2.80296 -3.00870 -0.44790 -3.11966 -1.02962 1.08572 -3.08418 -0.98621 1.11156 -1.05171 1.04626 -3.13916 1.01075 3.10872 -1.07670 0.97030 3.06602 -1.13507 -1.07835 1.01737 3.09947 -3.14022 -1.04451 1.03760 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00003 0.00003 0.00004 -0.00003 -0.00007 -0.00002 -0.00007 0.00001 0.00003 0.00005 0.00007 -0.00021 -0.00024 -0.00023 -0.00026 -0.00028 -0.00028 0.00003 -0.00000 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00022 0.00023 0.00021 0.00022 0.00020 0.00021 -0.00023 -0.00022 -0.00020 -0.00021 -0.00020 -0.00018 -0.00021 -0.00020 -0.00018 -0.00028 -0.00005 -0.00024 -0.00001 -0.00027 -0.00004 0.00015 0.00039 -0.00000 -0.00000 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 2.61620 2.53051 2.06063 2.64290 2.06218 2.64166 2.86144 2.61663 2.06247 2.52786 2.06179 2.32006 2.32115 3.04269 3.11925 2.08912 2.08421 2.79959 2.08263 2.58928 2.63590 2.07633 2.08810 2.09436 2.08307 2.89817 2.89440 2.07934 2.07851 2.08169 2.07840 2.07905 2.08105 2.13126 2.13916 2.01267 2.09329 2.07394 2.11590 2.03974 2.12358 2.11967 2.09473 2.10716 2.08122 2.13047 2.13662 2.01601 1.97046 1.86038 1.96149 1.84540 1.96417 1.85044 2.07667 2.10024 2.09546 1.92950 1.86368 2.00147 1.86164 1.89301 1.90947 2.10725 2.00502 2.00514 2.02003 1.88354 1.95068 1.94616 1.90117 1.89341 1.88773 1.86677 1.92692 1.95506 1.87981 1.88079 1.95033 1.92885 1.94147 1.93893 1.88835 1.88129 1.88282 1.94403 1.92521 1.94605 1.88715 1.88363 1.87525 0.00268 3.13304 -3.12332 0.00703 0.01153 -2.97265 3.13859 0.15441 -0.01816 3.10230 3.13495 -0.02778 0.02004 -3.13516 -3.10046 0.02752 3.05145 -1.19120 0.99441 -0.11224 1.92830 -2.16928 -0.00662 3.12065 -3.13481 -0.00753 -0.00954 2.97507 -3.13774 -0.15313 -2.54583 0.75488 -0.44477 2.85594 1.64412 -1.33835 -0.75845 1.26008 -2.90496 -3.00636 -0.98783 1.13032 1.26747 -2.99718 -0.87903 -1.13694 1.38731 2.98024 -0.77870 0.95595 -2.80299 -3.00855 -0.44751 -3.11966 -1.02962 1.08572 -3.08415 -0.98617 1.11159 -1.05170 1.04628 -3.13916 1.01075 3.10873 -1.07670 0.97030 3.06602 -1.13507 -1.07836 1.01735 3.09944 -3.14023 -1.04452 1.03758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000944 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.898980e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 11 11 11 14 14 16 17 17 17 24 24 24 26 26 26 30 30 30 2 10 22 3 21 4 24 5 6 10 23 8 9 10 11 12 13 14 15 16 17 18 19 20 25 26 30 27 28 29 31 32 33 1.3844 1.3391 1.0904 1.3986 1.0913 1.3979 1.5142 1.3847 1.0914 1.3377 1.0911 1.2277 1.2283 1.6101 1.6506 1.1055 1.1029 1.4815 1.1021 1.3702 1.3949 1.0987 1.105 1.1083 1.1023 1.5336 1.5317 1.1003 1.0999 1.1016 1.0998 1.1002 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 7 7 7 12 12 13 11 11 15 14 16 16 16 18 18 19 3 3 3 25 25 26 24 24 24 27 27 28 24 24 24 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 14 14 14 16 17 17 17 17 17 17 24 24 24 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 10 22 22 3 21 21 4 24 24 5 6 6 10 23 23 9 10 11 10 11 11 5 7 7 12 13 14 13 14 14 15 16 16 17 18 19 20 19 20 20 25 26 30 26 30 30 27 28 29 28 29 29 31 32 33 32 33 33 122.1122 122.5648 115.3175 119.9365 118.8282 121.2321 116.8683 121.672 121.4483 120.0193 120.7313 119.2448 122.0671 122.4191 115.5092 112.9002 106.5908 112.3838 105.7331 112.5393 106.0232 118.9843 120.3351 120.0607 110.553 106.7804 114.6772 106.6632 108.4615 109.403 120.7321 114.8779 114.8838 115.7386 107.9183 111.766 111.5072 108.9295 108.4845 108.1591 106.9584 110.4062 112.0144 107.7054 107.7613 111.7456 110.5145 111.2378 111.0932 108.1943 107.7899 107.8779 111.3844 110.3066 111.4998 108.1256 107.924 107.4445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 22 22 2 2 22 22 1 1 21 21 2 2 24 24 2 2 2 4 4 4 3 3 6 6 4 4 23 23 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 12 12 13 13 11 15 14 14 14 3 3 3 25 25 25 30 30 30 3 3 3 25 25 25 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 16 16 16 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 24 24 24 24 24 24 5 5 5 5 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 3 21 3 21 5 7 5 7 4 24 4 24 5 6 5 6 25 26 30 25 26 30 10 23 10 23 1 7 1 7 1 5 1 5 1 5 12 13 14 12 13 14 12 13 14 15 16 15 16 15 16 17 17 18 19 20 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 0.1529 179.5092 -178.9532 0.4031 0.6591 -170.3216 179.8257 8.845 -1.0388 177.7527 179.6208 -1.5878 1.148 -179.6327 -177.6463 1.5729 174.8474 -68.2368 56.9887 -6.4163 110.4995 -124.275 -0.381 178.8003 -179.6119 -0.4306 -0.5444 170.4616 -179.7787 -8.7727 -145.8779 43.2386 -25.4956 163.621 94.1898 -76.6936 -43.4429 72.2101 -166.4303 -172.2397 -56.5867 64.7729 72.6328 -171.7143 -50.3546 -65.1256 79.4896 170.7694 -44.6154 54.7872 -160.5976 -172.386 -25.6626 -178.7433 -58.9931 62.2074 -176.7104 -56.5058 63.6875 -60.2585 59.9461 -179.8606 57.9116 178.1163 -61.6904 55.5941 175.6699 -65.0345 -61.7848 58.291 177.5866 -179.9215 -59.8457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0264763103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.4902,-.8005,1.2153;.8342,-.3578,1.0507;1.4877,-.5183,-.1567;.7815,-1.222,-1.165;-.5077,-1.6498,-.9285;1.2451,-1.4262,-2.1278;-2.7529,-1.4543,.2844;-3.0747,-2.5262,-.3602;-3.0106,-1.6755,1.4999;-1.1594,-1.41,.2171;-3.2748,-.2116,-.2587;-3.2508,-.1503,-1.4067;-4.4194,-.1256,-.0437;-2.7128,1.0982,.1936;-2.9792,1.5965,1.1371;-1.7147,1.62,-.5112;-.9089,2.5578,.1513;-.1643,2.9271,-.5628;-1.5047,3.4061,.5311;-.3942,2.0742,1.0042;1.326,.1242,1.8944;-1.0131,-.7234,2.1667;-1.0846,-2.1771,-1.6937;2.894,.0021,-.3998;3.1953,-.3549,-1.3981;2.913,1.5365,-.4346;3.9238,1.9094,-.657;2.2258,1.9288,-1.2013;2.6011,1.9567,.5364;3.9068,-.5425,.6095;3.9095,-1.6423,.6199;4.9204,-.1961,.3636;3.6769,-.198,1.6312; 0.000000 1.406122 0.000000 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3.632792 2.303169 3.097734 2.536496 1.099749 0.000000 3.215411 3.584444 3.866921 3.838664 3.510326 4.544573 3.340941 4.366181 4.072389 3.165383 2.419143 2.509030 3.252818 1.328624 2.077606 0.000000 3.547647 3.514016 3.911602 4.344765 4.362458 5.070157 4.417634 5.549820 4.915055 3.976311 3.665449 3.904605 4.422978 2.320931 2.486476 1.402821 0.000000 4.142736 3.793491 3.842408 4.297863 4.604260 4.835978 5.158952 6.184660 5.791382 4.517594 4.429307 4.439429 5.262500 3.226743 3.547378 2.028525 1.095699 0.000000 4.380951 4.461796 4.982774 5.433480 5.355977 6.163000 5.024161 6.200967 5.387885 4.838677 4.104221 4.410422 4.615043 2.626781 2.411674 2.078649 1.104017 1.795214 0.000000 2.884028 2.725034 3.407318 4.117328 4.197172 4.974893 4.304889 5.496444 4.599143 3.653064 3.888147 4.349844 4.705277 2.643067 2.632209 2.060736 1.107380 1.798782 1.797519 0.000000 2.148197 1.089062 2.155425 3.386524 3.805013 4.311445 4.660616 5.610176 4.711793 3.368139 5.090737 5.649744 6.068607 4.489219 4.612604 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8.474739 7.080453 7.305217 6.142019 6.066976 5.531549 7.117134 5.772311 2.948435 5.141581 5.733249 1.531655 2.142695 2.537436 2.777055 3.498294 2.816234 0.000000 4.469309 3.344188 2.765162 3.621585 4.675493 3.854749 6.594550 6.941523 6.872353 5.036188 7.525735 7.640063 8.541286 7.380109 7.641662 6.560115 6.685700 6.247934 7.771629 6.397405 3.377235 5.225949 5.537087 2.187258 2.506470 3.500025 3.791697 4.348763 3.824147 1.099843 0.000000 5.468011 4.131416 3.475565 4.515662 5.755575 4.606748 7.759292 8.251639 8.073437 6.157749 8.422421 8.488853 9.481402 8.013953 8.249541 6.990618 6.806590 6.150318 7.810741 6.549017 3.908044 6.202479 6.648457 2.173932 2.467651 2.788515 2.574988 3.790058 3.174985 1.100185 1.781277 0.000000 4.186899 2.887127 2.840871 4.143087 5.107537 4.647076 6.661456 7.295436 6.765278 5.136663 7.411749 7.686561 8.405222 6.941922 7.000221 6.097851 5.883532 5.459500 6.907817 5.399795 2.374898 4.729341 6.132806 2.189765 3.075876 2.804025 3.130077 3.823460 2.634346 1.101245 1.779859 1.774701 0.000000 C11H19BNO(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 0 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.3994,-.7272,1.2183;.9083,-.3013,1.0594;1.5575,-.4831,-.166;.8324,-1.1213,-1.1765;-.4738,-1.5188,-.9465;1.2799,-1.3009,-2.1556;-2.6609,-1.5882,.3769;-2.8941,-2.6413,-.2094;-2.8758,-1.6556,1.5844;-1.0802,-1.3198,.2291;-3.4101,-.2972,-.3279;-3.3116,-.3444,-1.428;-4.4856,-.3911,-.1024;-2.9248,1.0254,.1302;-3.0706,1.3483,1.1738;-1.7505,1.4385,-.4423;-1.191,2.5989,.0927;-.2749,2.8233,-.4709;-1.8797,3.4594,.0148;-.9234,2.4661,1.16;1.4097,.1828,1.899;-.9517,-.5921,2.1488;-1.0816,-2.0024,-1.7128;2.9693,.0122,-.3989;3.2719,-.3379,-1.3994;3.0029,1.5454,-.4112;4.017,1.907,-.6385;2.3156,1.9529,-1.1671;2.7107,1.9563,.5682;3.9566,-.5689,.6178;3.9286,-1.6684,.6208;4.9827,-.2533,.377;3.7355,-.2215,1.6392; 1.1772537 0.4497701 0.3764843 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 33 MxSgA2= 33. 1 0.7547 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 C C C C C H B H H N C H H C H O C H H H H H H C H C H H H C H H H 13 13 13 13 13 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.00342 0.00004 0.00074 0.00196 -0.00114 -0.00021 0.04971 0.00012 0.00010 0.00053 -0.03176 0.00692 0.00756 0.18479 -0.01306 0.07149 0.00458 -0.00028 0.00262 0.00184 -0.00004 0.00066 0.00004 -0.00031 0.00000 0.00039 0.00002 -0.00000 0.00000 0.00047 0.00000 0.00004 0.00001 3.84280 0.04011 0.82794 2.20589 -1.28456 -0.91689 71.30818 0.53934 0.45723 0.17165 -35.70508 30.92087 33.78201 207.73515 -58.39537 -43.33920 5.14939 -1.25507 11.70318 8.24496 -0.16024 2.93568 0.18904 -0.35115 0.02046 0.44071 0.10934 -0.00778 0.01750 0.52921 0.00713 0.18278 0.02443 1.37121 0.01431 0.29543 0.78711 -0.45836 -0.32717 25.44453 0.19245 0.16315 0.06125 -12.74046 11.03334 12.05426 74.12507 -20.83692 -15.46450 1.83743 -0.44784 4.17599 2.94201 -0.05718 1.04752 0.06745 -0.12530 0.00730 0.15726 0.03901 -0.00278 0.00624 0.18883 0.00254 0.06522 0.00872 1.28182 0.01338 0.27617 0.73580 -0.42848 -0.30584 23.78585 0.17991 0.15252 0.05726 -11.90993 10.31409 11.26847 69.29299 -19.47860 -14.45640 1.71765 -0.41865 3.90376 2.75022 -0.05345 0.97924 0.06306 -0.11713 0.00683 0.14701 0.03647 -0.00259 0.00584 0.17652 0.00238 0.06097 0.00815 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 -0.003588 0.000973 0.000073 -0.001767 0.000119 0.000266 -0.011890 -0.002755 -0.004636 -0.019963 -0.006922 -0.006289 0.006155 0.167464 -0.029346 0.023320 -0.001641 0.004622 -0.003001 0.006981 0.001978 -0.001239 -0.000705 0.001611 0.001146 0.001526 0.001012 0.001905 0.001868 0.001173 0.000760 0.000719 0.000957 0.005820 0.003017 0.004202 0.007356 0.002313 -0.000515 0.022959 0.005887 0.004646 0.036600 0.021378 0.002587 0.002100 -0.098609 -0.019788 0.118663 0.012777 0.000837 0.008693 -0.003888 -0.001545 0.000297 0.001312 -0.000702 -0.000597 -0.000478 -0.000475 -0.000961 -0.000826 -0.000579 -0.000261 -0.000343 -0.000537 -0.002232 -0.003990 -0.004274 -0.005589 -0.002431 0.000249 -0.011069 -0.003132 -0.000011 -0.016637 -0.014456 0.003702 -0.008255 -0.068855 0.049134 -0.141983 -0.011137 -0.005459 -0.005692 -0.003093 -0.000433 0.000943 -0.000606 -0.000910 -0.000549 -0.001048 -0.000537 -0.000943 -0.001043 -0.000594 -0.000500 -0.000377 -0.000420 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 -0.005707 -0.003478 -0.006177 -0.010160 -0.002592 -0.001607 -0.008366 0.001268 0.001817 -0.008171 -0.011892 0.003936 0.013445 -0.521079 -0.037939 -0.400469 0.016854 0.007491 0.007181 0.007904 -0.000945 -0.005366 -0.001575 -0.000487 -0.000367 0.000368 0.000236 0.000522 0.000555 -0.000373 -0.000519 -0.000143 -0.000243 0.003636 0.001214 0.001494 0.002326 -0.002453 -0.001743 0.003774 0.000852 -0.000751 0.000319 0.007547 0.003322 0.001054 0.536685 -0.003209 0.286184 0.000890 -0.001530 0.002016 0.006254 0.001965 0.003331 -0.000905 -0.000251 -0.000553 -0.000284 -0.000199 -0.000866 0.000232 0.000311 0.000135 0.000038 0.000449 -0.010763 -0.001842 -0.003688 -0.005682 0.002242 0.000701 -0.011896 0.001706 -0.006086 -0.013072 -0.005630 0.012733 0.001293 -0.404704 0.033920 -0.297704 0.005330 -0.001785 0.003819 0.002917 -0.000245 -0.004044 0.002138 -0.000010 0.000083 -0.000043 -0.000040 -0.000243 0.000084 -0.000047 -0.000064 -0.000013 -0.000043 0.0639 0.5841 0.8092 0.9413 0.234 -0.2433 -0.3314 0.7772 -0.5349 -0.0097 -0.0059 0.0157 -1.304 -0.798 2.101 -0.465 -0.285 0.75 -0.435 -0.266 0.701 1 C 13 -0.0912 0.1977 0.976 0.8077 0.588 -0.0436 -0.5825 0.7843 -0.2133 -0.0045 -0.0016 0.0061 -0.601 -0.218 0.819 -0.214 -0.078 0.292 -0.2 -0.073 0.273 2 C 13 0.2899 0.4801 0.8279 0.7843 0.3766 -0.493 -0.5485 0.7923 -0.2673 -0.0059 -0.0038 0.0097 -0.79 -0.514 1.305 -0.282 -0.184 0.466 -0.264 -0.172 0.435 3 C 13 0.6363 0.5733 0.5161 -0.5773 -0.0897 0.8116 -0.5116 0.8144 -0.2739 -0.009 -0.0066 0.0157 -1.212 -0.888 2.1 -0.433 -0.317 0.749 -0.404 -0.296 0.701 4 C 13 0.4447 -0.1322 0.8859 0.7098 0.6552 -0.2586 -0.5462 0.7438 0.3852 -0.004 -0.0014 0.0054 -0.536 -0.185 0.722 -0.191 -0.066 0.257 -0.179 -0.062 0.241 5 C 13 0.7108 0.6011 0.3653 0.1858 -0.6613 0.7267 0.6785 -0.4487 -0.5817 -0.002 -8.0E-4 0.0028 -1.061 -0.445 1.506 -0.379 -0.159 0.537 -0.354 -0.148 0.502 6 H 1 -0.5424 0.1383 0.8287 0.8111 0.3432 0.4736 -0.2189 0.929 -0.2983 -0.0155 -0.0132 0.0288 -2.658 -2.265 4.923 -0.948 -0.808 1.756 -0.887 -0.755 1.642 7 B 11 -0.5572 -0.0723 0.8272 0.8164 -0.2295 0.5299 0.1516 0.9706 0.187 -0.0039 -0.0026 0.0064 -2.057 -1.365 3.422 -0.734 -0.487 1.221 -0.686 -0.455 1.141 8 H 1 0.901 -0.338 -0.2718 0.411 0.4649 0.7842 0.1387 0.8183 -0.5578 -0.0051 -0.004 0.0091 -2.716 -2.141 4.857 -0.969 -0.764 1.733 -0.906 -0.714 1.62 9 H 1 0.8312 0.2289 0.5066 -0.5402 0.1172 0.8334 -0.1313 0.9664 -0.221 -0.022 -0.0187 0.0407 -0.849 -0.721 1.57 -0.303 -0.257 0.56 -0.283 -0.24 0.524 10 N 14 -0.5566 -0.0481 0.8294 0.7488 0.4035 0.5259 -0.3599 0.9137 -0.1886 -0.0192 -0.008 0.0272 -2.576 -1.078 3.653 -0.919 -0.384 1.304 -0.859 -0.359 1.219 11 C 13 -0.2207 0.7344 -0.6418 0.9514 0.0172 -0.3075 0.2147 0.6785 0.7025 -0.0097 -0.0073 0.017 -5.189 -3.89 9.079 -1.851 -1.388 3.24 -1.731 -1.298 3.028 12 H 1 -0.6224 0.7453 -0.2391 -0.2026 0.1417 0.969 0.7561 0.6515 0.0628 -0.0095 -0.0083 0.0178 -5.091 -4.421 9.512 -1.817 -1.578 3.394 -1.698 -1.475 3.173 13 H 1 0.7384 0.5376 -0.4071 -0.0768 0.6668 0.7413 0.67 -0.5161 0.5336 -0.5078 -0.4885 0.9963 -68.145 -65.552 133.697 -24.316 -23.391 47.707 -22.731 -21.866 44.597 14 C 13 0.6935 0.6963 -0.1849 0.6919 -0.5723 0.4402 -0.2007 0.4332 0.8787 -0.0666 -0.0 0.0666 -35.525 -0.005 35.53 -12.676 -0.002 12.678 -11.85 -0.002 11.851 15 H 1 -0.6318 -0.0477 0.7737 0.4921 0.7466 0.4478 -0.5989 0.6636 -0.4482 -0.3573 -0.3238 0.6812 25.857 23.433 -49.29 9.226 8.362 -17.588 8.625 7.817 -16.442 16 O 17 0.6058 -0.4957 0.6223 -0.5854 0.252 0.7706 0.5388 0.8311 0.1374 -0.0145 -0.0101 0.0246 -1.948 -1.351 3.299 -0.695 -0.482 1.177 -0.65 -0.451 1.1 17 C 13 -0.1583 0.4082 0.8991 -0.6073 0.6777 -0.4146 0.7786 0.6116 -0.1406 -0.006 -0.0048 0.0108 -3.201 -2.552 5.753 -1.142 -0.911 2.053 -1.068 -0.851 1.919 18 H 1 -0.4869 0.0104 0.8734 0.7657 -0.476 0.4325 0.4203 0.8794 0.2238 -0.0068 -0.0063 0.0131 -3.612 -3.376 6.988 -1.289 -1.205 2.494 -1.205 -1.126 2.331 19 H 1 -0.5022 0.855 0.1294 -0.2658 -0.295 0.9178 0.8229 0.4265 0.3754 -0.0081 -0.0058 0.0139 -4.316 -3.117 7.433 -1.54 -1.112 2.652 -1.44 -1.04 2.479 20 H 1 0.408 0.8146 -0.4122 -0.3036 0.5469 0.7802 0.861 -0.1932 0.4704 -0.0019 -0.0014 0.0033 -1.011 -0.731 1.741 -0.361 -0.261 0.621 -0.337 -0.244 0.581 21 H 1 0.7453 0.666 0.0308 -0.3969 0.4061 0.8232 -0.5357 0.6258 -0.567 -0.0059 -0.0027 0.0086 -3.146 -1.418 4.564 -1.122 -0.506 1.629 -1.049 -0.473 1.522 22 H 1 -0.1575 -0.5867 0.7944 0.9039 0.2383 0.3552 -0.3976 0.774 0.4928 -0.002 -0.0015 0.0035 -1.07 -0.788 1.858 -0.382 -0.281 0.663 -0.357 -0.263 0.62 23 H 1 0.1542 0.3332 0.9302 0.1508 0.9225 -0.3554 0.9765 -0.1951 -0.092 -0.001 -8.0E-4 0.0017 -0.128 -0.104 0.232 -0.046 -0.037 0.083 -0.043 -0.035 0.078 24 C 13 0.3306 0.3919 0.8586 0.0509 0.901 -0.4309 0.9424 -0.1862 -0.2779 -7.0E-4 -7.0E-4 0.0014 -0.387 -0.351 0.737 -0.138 -0.125 0.263 -0.129 -0.117 0.246 25 H 1 0.1075 0.0059 0.9942 -0.1731 0.9848 0.0129 0.979 0.1735 -0.1069 -0.0011 -5.0E-4 0.0016 -0.145 -0.073 0.218 -0.052 -0.026 0.078 -0.048 -0.024 0.073 26 C 13 0.0958 0.1852 0.978 -0.1723 0.9708 -0.167 0.9804 0.1525 -0.1249 -6.0E-4 -5.0E-4 0.0011 -0.301 -0.272 0.573 -0.107 -0.097 0.204 -0.1 -0.091 0.191 27 H 1 0.1634 0.4631 0.8711 -0.2772 0.869 -0.4099 0.9468 0.1745 -0.2703 -0.0012 -0.001 0.0022 -0.659 -0.54 1.199 -0.235 -0.193 0.428 -0.22 -0.18 0.4 28 H 1 -0.0249 -0.2712 0.9622 -0.2089 0.9427 0.2603 0.9776 0.1945 0.0801 -0.0011 -9.0E-4 0.002 -0.572 -0.494 1.066 -0.204 -0.176 0.38 -0.191 -0.165 0.356 29 H 1 0.255 0.7669 -0.589 -0.01 0.6112 0.7914 0.9669 -0.1959 0.1635 -7.0E-4 -6.0E-4 0.0013 -0.09 -0.085 0.175 -0.032 -0.03 0.062 -0.03 -0.028 0.058 30 C 13 -0.0238 0.1962 0.9803 0.3967 0.9019 -0.1709 0.9176 -0.3848 0.0993 -5.0E-4 -5.0E-4 0.001 -0.275 -0.255 0.53 -0.098 -0.091 0.189 -0.092 -0.085 0.177 31 H 1 0.0131 0.3523 0.9358 0.135 0.9267 -0.3508 0.9908 -0.1309 0.0354 -4.0E-4 -4.0E-4 7.0E-4 -0.203 -0.191 0.395 -0.073 -0.068 0.141 -0.068 -0.064 0.132 32 H 1 2.78972400e+00 9.05666123e-01 1.23061815e-02 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 6 6 6 6 6 1 5 1 1 7 6 1 1 6 1 8 6 1 1 1 1 1 1 6 1 6 1 1 1 6 1 1 1 0.013635145 -0.003589092 -0.009178979 -0.016876156 -0.003223317 0.011286209 -0.000197449 -0.009551273 -0.017373246 0.008652174 0.006261068 0.012068832 -0.005558075 0.000077360 -0.007225123 0.000898749 -0.000416519 -0.001999320 0.023660938 -0.118702252 0.044175781 0.003378328 0.017734735 0.006927836 0.002500877 0.005367961 -0.008494901 0.015524090 0.011057452 0.008065742 -0.075788051 0.107370995 -0.060592261 0.002531616 -0.004595400 0.021109026 0.030861425 -0.008257499 -0.004487047 -0.018401617 -0.013945140 0.019525348 0.000175212 -0.001811309 -0.001215741 0.024435438 0.011435384 -0.013819083 -0.003268143 -0.005267075 0.000010552 0.000830631 0.000743949 -0.000621738 -0.000301543 0.001055107 -0.000000363 0.000283168 0.003356026 -0.000535491 0.000480443 0.001097166 0.001788918 -0.003126181 0.003362306 -0.000709324 -0.000521714 0.001347096 0.001403150 -0.000590847 0.001380294 -0.002088134 -0.000120766 -0.000066662 -0.000138485 -0.003472671 0.000375845 0.000270703 0.000037795 -0.000382846 0.000106609 0.000816566 -0.000659512 0.000552950 0.000731253 -0.000189570 -0.000480702 -0.002543285 -0.001407151 0.002606149 0.000345459 -0.000003761 -0.000052206 0.000453916 0.000130821 -0.000457684 0.000533277 -0.000085186 -0.000427976 0.118702252 0.020931315 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7549 0.7551 0.7550 0.7550 0.7550 0.7547 0.7544 0.7544 0.7540 0.7544 0.7542 0.7542 0.7542 0.7541 0.7541 0.7541 open 1 1 1 -584.788321616840 -584.788324271151 -0.000002654311 -584.788324426978 -0.000000155827 -584.788324430620 -0.000000003642 -584.788324431916 -0.000000001296 -584.788324431997 -0.000000000081 -584.788324432041 -0.000000000044 -584.788324432035 0.000000000006 -584.788324432 8 0.7541 5.781505808676e+02 -3.175530036162e+03 1.101737745986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670080 LenY= 1572576614 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. 0.7541 (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 C C C C C H B H H N C H H C H O C H H H H H H C H C H H H C H H H 13 13 13 13 13 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.00348 -0.00092 0.00160 -0.00075 0.00138 0.00002 0.05128 0.00121 -0.00054 -0.00661 -0.03035 0.00513 0.00601 0.27301 -0.00567 0.05685 -0.00304 -0.00044 0.00175 0.00171 0.00006 -0.00011 -0.00011 -0.00034 0.00001 0.00062 0.00003 0.00000 -0.00000 0.00040 -0.00000 0.00002 -0.00000 3.91038 -1.03719 1.79568 -0.84453 1.55359 0.08292 73.55403 5.38747 -2.43251 -2.13582 -34.12046 22.92744 26.85874 306.91412 -25.34813 -34.46456 -3.41388 -1.96739 7.81885 7.64163 0.26063 -0.47709 -0.49304 -0.38167 0.04439 0.70084 0.14920 0.00219 -0.01165 0.45253 -0.00719 0.10410 -0.01491 1.39532 -0.37009 0.64074 -0.30135 0.55436 0.02959 26.24591 1.92238 -0.86798 -0.76212 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0.75682 0.75851 0.76470 0.76674 0.77473 0.78200 0.78409 0.78843 0.79067 0.79872 0.80270 0.80524 0.81616 0.82297 0.82361 0.83577 0.84138 0.85584 0.87060 0.88206 0.90914 0.92368 0.93981 0.94708 0.97953 0.99786 1.02941 1.04474 1.09483 1.10129 1.12001 1.13224 1.15982 1.16493 1.17916 1.19261 1.22116 1.22780 1.24894 1.30019 1.31483 1.33253 1.33830 1.35923 1.38017 1.38827 1.39795 1.41665 1.43499 1.44597 1.45680 1.45970 1.50917 1.53180 1.55898 1.58109 1.58816 1.59881 1.60508 1.61107 1.61306 1.62701 1.67175 1.70039 1.71493 1.72362 1.76383 1.77641 1.78000 1.78669 1.79984 1.81583 1.82933 1.83905 1.84896 1.85745 1.86035 1.86957 1.87766 1.87909 1.88416 1.89732 1.91132 1.92098 1.92482 1.93683 1.93984 1.94295 1.95287 1.95780 1.95910 1.98686 1.99742 2.00919 2.01495 2.02225 2.02842 2.03227 2.04472 2.04787 2.06298 2.08365 2.09710 2.11885 2.13839 2.16420 2.17790 2.19280 2.22109 2.22446 2.25092 2.26420 2.29604 2.30792 2.31851 2.32439 2.34416 2.37811 2.39389 2.40515 2.40997 2.42316 2.43518 2.44935 2.45612 2.47980 2.48673 2.50136 2.55367 2.57474 2.58563 2.60261 2.63048 2.63941 2.67052 2.68087 2.71642 2.71989 2.73315 2.74316 2.74559 2.76188 2.78431 2.78707 2.85862 2.88856 2.90147 2.91015 2.92296 2.96672 2.97601 2.97980 2.98067 2.99500 3.02548 3.03219 3.05388 3.08400 3.08490 3.11866 3.15268 3.17864 3.20681 3.20851 3.24450 3.39981 3.48646 3.64457 3.71196 2-A. 2.76323623e+00 7.80699411e-01 -5.74785463e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0234 1.9843 -0.1461 7.2998 -96.8455 -90.8730 -82.9310 -5.7552 -0.3717 5.8201 -6.6290 -0.6565 7.2855 -5.7552 -0.3717 5.8201 86.3170 42.4119 -6.0727 24.7979 25.7185 -6.4757 11.5229 2.2153 -8.5862 -8.5703 -3114.0722 -1058.6848 -391.2873 -69.1835 0.1295 -92.8538 16.1005 12.2035 22.2718 -754.5617 -589.5326 -241.9322 25.9588 9.0140 -14.9032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -584.7883244 0.754144 0. 0.750013 8.018E-9 3.621E-6 -5.1439788,-0.400848,5.5448268,-4.1427726,-0.1900984,4.261521 C01 [X(C11H19B1N1O1)] 2.7819556 0.7111687 -0.0568525 -0.000002837 0.000001156 0.000001646 0.000003281 -0.000000072 -0.000002737 -0.000001833 0.000003767 0.000002615 -0.000003198 0.000000977 -0.000002028 0.000004770 -0.000002675 -0.000001675 0.000000633 -0.000000793 0.000000380 0.000009446 0.000016621 -0.000004658 -0.000001311 -0.000009729 0.000000780 -0.000001781 -0.000001963 0.000002967 -0.000007428 -0.000000673 0.000001814 0.000005743 0.000003050 0.000000508 0.000001102 -0.000000358 -0.000005344 -0.000008563 -0.000002072 0.000003226 0.000011742 -0.000008740 0.000002573 -0.000004075 0.000002405 -0.000003477 -0.000010018 -0.000003552 0.000001330 0.000004504 0.000002970 0.000001525 -0.000000602 0.000001059 -0.000000134 -0.000000866 -0.000000519 -0.000000590 -0.000001180 -0.000000329 -0.000001452 0.000000436 -0.000000902 -0.000000217 0.000000685 -0.000001784 0.000000050 -0.000000360 -0.000000090 0.000000582 0.000002277 -0.000004423 0.000004344 0.000000382 -0.000000118 0.000000158 0.000000030 0.000002134 -0.000001967 -0.000000277 0.000000315 -0.000000007 -0.000000830 0.000000140 0.000000164 -0.000000623 0.000000203 0.000000260 0.000000279 0.000002064 -0.000001423 0.000000325 0.000000554 0.000000118 -0.000000108 0.000000755 0.000000497 0.000000255 0.000000623 0.000000171 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.4106,-.7301,1.2095;.9069,-.3352,1.0517;1.547,-.5153,-.1787;.8024,-1.1198,-1.1957;-.5128,-1.4875,-.9664;1.2417,-1.2963,-2.1791;-2.6962,-1.5209,.3645;-2.9581,-2.5591,-.2363;-2.9085,-1.6008,1.5716;-1.1097,-1.2906,.2144;-3.4148,-.2011,-.3184;-3.3214,-.2346,-1.4195;-4.4916,-.271,-.0901;-2.8944,1.1019,.1572;-3.0283,1.4129,1.206;-1.7121,1.4935,-.4138;-1.1214,2.6312,.1359;-.2019,2.8407,-.4278;-1.7883,3.51,.0734;-.8534,2.476,1.2001;1.4235,.1236,1.8964;-.9559,-.5949,2.144;-1.1353,-1.9442,-1.7373;2.9701,-.0526,-.4098;3.2601,-.3954,-1.4166;3.0426,1.4793,-.3998;4.0647,1.8185,-.6257;2.3632,1.9152,-1.1469;2.7644,1.883,.5866;3.9459,-.6734,.5943;3.89,-1.7718,.5812;4.9788,-.3804,.3541;3.7373,-.3357,1.6215; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 93 C1[X(C11H19BNO)] 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 0 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.4106,-.7301,1.2095;.9069,-.3352,1.0517;1.547,-.5153,-.1787;.8024,-1.1198,-1.1957;-.5128,-1.4875,-.9664;1.2417,-1.2963,-2.1791;-2.6962,-1.5209,.3645;-2.9581,-2.5591,-.2363;-2.9085,-1.6008,1.5716;-1.1097,-1.2906,.2144;-3.4148,-.2011,-.3184;-3.3214,-.2346,-1.4195;-4.4916,-.271,-.0901;-2.8944,1.1019,.1572;-3.0283,1.4129,1.206;-1.7121,1.4935,-.4138;-1.1214,2.6312,.1359;-.2019,2.8407,-.4278;-1.7883,3.51,.0734;-.8534,2.476,1.2001;1.4235,.1236,1.8964;-.9559,-.5949,2.144;-1.1353,-1.9442,-1.7373;2.9701,-.0526,-.4098;3.2601,-.3954,-1.4166;3.0426,1.4793,-.3998;4.0647,1.8185,-.6257;2.3632,1.9152,-1.1469;2.7644,1.883,.5866;3.9459,-.6734,.5943;3.89,-1.7718,.5812;4.9788,-.3804,.3541;3.7373,-.3357,1.6215; 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 12 12 12 12 12 1 11 1 1 14 12 1 1 12 1 16 12 1 1 1 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 3 1 1 2 0 1 1 0 1 0 0 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_OMe_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 1 1 1 2 2 3 3 4 4 5 5 7 7 7 7 11 11 11 14 14 16 17 17 17 24 24 24 26 26 26 30 30 30 2 10 22 3 21 4 24 5 6 10 23 8 9 10 11 12 13 14 15 16 17 18 19 20 25 26 30 27 28 29 31 32 33 1.3844 1.3391 1.0904 1.3986 1.0913 1.3979 1.5142 1.3847 1.0914 1.3377 1.0911 1.2277 1.2283 1.6101 1.6506 1.1055 1.1029 1.4815 1.1021 1.3702 1.3949 1.0987 1.105 1.1083 1.1023 1.5336 1.5317 1.1003 1.0999 1.1016 1.0998 1.1002 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 10 1 1 3 2 2 4 3 3 5 4 4 10 8 8 8 9 9 10 1 1 5 7 7 7 12 12 13 11 11 15 14 16 16 16 18 18 19 3 3 3 25 25 26 24 24 24 27 27 28 24 24 24 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 14 14 14 16 17 17 17 17 17 17 24 24 24 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 10 22 22 3 21 21 4 24 24 5 6 6 10 23 23 9 10 11 10 11 11 5 7 7 12 13 14 13 14 14 15 16 16 17 18 19 20 19 20 20 25 26 30 26 30 30 27 28 29 28 29 29 31 32 33 32 33 33 122.1122 122.5648 115.3175 119.9365 118.8282 121.2321 116.8683 121.672 121.4483 120.0193 120.7313 119.2448 122.0671 122.4191 115.5092 112.9002 106.5908 112.3838 105.7331 112.5393 106.0232 118.9843 120.3351 120.0607 110.553 106.7804 114.6772 106.6632 108.4615 109.403 120.7321 114.8779 114.8838 115.7386 107.9183 111.766 111.5072 108.9295 108.4845 108.1591 106.9584 110.4062 112.0144 107.7054 107.7613 111.7456 110.5145 111.2378 111.0932 108.1943 107.7899 107.8779 111.3844 110.3066 111.4998 108.1256 107.924 107.4445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 22 22 2 2 22 22 1 1 21 21 2 2 24 24 2 2 2 4 4 4 3 3 6 6 4 4 23 23 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 12 12 13 13 11 15 14 14 14 3 3 3 25 25 25 30 30 30 3 3 3 25 25 25 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 16 16 16 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 10 10 10 10 3 3 3 3 4 4 4 4 24 24 24 24 24 24 5 5 5 5 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 3 21 3 21 5 7 5 7 4 24 4 24 5 6 5 6 25 26 30 25 26 30 10 23 10 23 1 7 1 7 1 5 1 5 1 5 12 13 14 12 13 14 12 13 14 15 16 15 16 15 16 17 17 18 19 20 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 0.1529 179.5092 -178.9532 0.4031 0.6591 -170.3216 179.8257 8.845 -1.0388 177.7527 179.6208 -1.5878 1.148 -179.6327 -177.6463 1.5729 174.8474 -68.2368 56.9887 -6.4163 110.4995 -124.275 -0.381 178.8003 -179.6119 -0.4306 -0.5444 170.4616 -179.7787 -8.7727 -145.8779 43.2386 -25.4956 163.621 94.1898 -76.6936 -43.4429 72.2101 -166.4303 -172.2397 -56.5867 64.7729 72.6328 -171.7143 -50.3546 -65.1256 79.4896 170.7694 -44.6154 54.7872 -160.5976 -172.386 -25.6626 -178.7433 -58.9931 62.2074 -176.7104 -56.5058 63.6875 -60.2585 59.9461 -179.8606 57.9116 178.1163 -61.6904 55.5941 175.6699 -65.0345 -61.7848 58.291 177.5866 -179.9215 -59.8457 59.4499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00272 0.00303 0.00336 0.00394 0.00465 0.00570 0.00999 0.01293 0.01717 0.01724 0.02096 0.02210 0.02256 0.02422 0.02528 0.02865 0.03050 0.03355 0.03565 0.04128 0.04192 0.04425 0.04461 0.04508 0.04599 0.04751 0.04885 0.05082 0.05657 0.06572 0.08548 0.08674 0.08828 0.10208 0.11345 0.11564 0.12046 0.12152 0.12307 0.12399 0.12828 0.12912 0.13106 0.13562 0.14529 0.15066 0.15326 0.16484 0.16678 0.17006 0.18060 0.18587 0.18901 0.18928 0.19679 0.19882 0.21185 0.21397 0.21655 0.22135 0.22517 0.23656 0.29592 0.29647 0.30668 0.31977 0.32250 0.32693 0.33078 0.33242 0.33912 0.33923 0.34122 0.34266 0.34406 0.34475 0.34603 0.34685 0.34749 0.34811 0.36668 0.36843 0.37090 0.37218 0.41831 0.43821 0.44476 0.45418 0.46592 0.51352 0.53402 0.57238 Angle between quadratic step and forces= 76.38 degrees. 1 2 0.00058014 0.00000016 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.61619 2.53051 2.06063 2.64290 2.06218 2.64166 2.86143 2.61664 2.06247 2.52786 2.06179 2.32003 2.32114 3.04273 3.11926 2.08910 2.08419 2.79961 2.08265 2.58929 2.63589 2.07633 2.08810 2.09436 2.08307 2.89816 2.89441 2.07934 2.07851 2.08168 2.07840 2.07905 2.08105 2.13126 2.13916 2.01267 2.09329 2.07394 2.11590 2.03974 2.12358 2.11967 2.09473 2.10716 2.08121 2.13047 2.13662 2.01602 1.97048 1.86036 1.96147 1.84539 1.96418 1.85045 2.07667 2.10024 2.09546 1.92951 1.86367 2.00149 1.86162 1.89301 1.90944 2.10717 2.00500 2.00510 2.02002 1.88353 1.95068 1.94617 1.90118 1.89341 1.88773 1.86678 1.92695 1.95502 1.87981 1.88079 1.95033 1.92884 1.94147 1.93894 1.88835 1.88129 1.88282 1.94402 1.92521 1.94604 1.88715 1.88363 1.87526 0.00267 3.13303 -3.12332 0.00704 0.01150 -2.97267 3.13855 0.15437 -0.01813 3.10237 3.13497 -0.02771 0.02004 -3.13518 -3.10051 0.02745 3.05166 -1.19096 0.99464 -0.11199 1.92858 -2.16901 -0.00665 3.12065 -3.13482 -0.00751 -0.00950 2.97512 -3.13773 -0.15311 -2.54605 0.75466 -0.44498 2.85572 1.64392 -1.33856 -0.75822 1.26030 -2.90476 -3.00615 -0.98762 1.13050 1.26768 -2.99698 -0.87885 -1.13666 1.38735 2.98049 -0.77869 0.95622 -2.80296 -3.00870 -0.44790 -3.11966 -1.02962 1.08572 -3.08418 -0.98621 1.11156 -1.05171 1.04626 -3.13916 1.01075 3.10872 -1.07670 0.97030 3.06602 -1.13507 -1.07835 1.01737 3.09947 -3.14022 -1.04451 1.03760 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00005 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00005 0.00002 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00000 0.00005 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00012 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00017 -0.00004 -0.00017 0.00001 0.00004 0.00014 0.00017 -0.00072 -0.00078 -0.00077 -0.00086 -0.00092 -0.00091 0.00003 0.00000 0.00001 -0.00002 -0.00006 -0.00005 -0.00003 -0.00002 0.00030 0.00029 0.00023 0.00022 0.00023 0.00022 -0.00021 -0.00019 -0.00023 -0.00014 -0.00011 -0.00015 -0.00016 -0.00014 -0.00018 -0.00033 -0.00008 -0.00035 -0.00009 -0.00037 -0.00012 0.00008 0.00032 0.00010 0.00010 0.00009 0.00003 0.00005 0.00001 -0.00004 -0.00002 -0.00005 -0.00005 -0.00002 -0.00006 -0.00004 -0.00005 -0.00007 -0.00009 -0.00010 -0.00013 -0.00008 -0.00010 -0.00012 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00005 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00005 0.00002 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00000 0.00005 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00012 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00017 -0.00004 -0.00017 0.00001 0.00004 0.00014 0.00017 -0.00072 -0.00078 -0.00077 -0.00086 -0.00092 -0.00091 0.00003 0.00000 0.00001 -0.00002 -0.00006 -0.00005 -0.00003 -0.00002 0.00030 0.00029 0.00023 0.00022 0.00023 0.00022 -0.00021 -0.00019 -0.00023 -0.00014 -0.00011 -0.00015 -0.00016 -0.00014 -0.00018 -0.00033 -0.00008 -0.00035 -0.00009 -0.00037 -0.00012 0.00008 0.00032 0.00010 0.00010 0.00009 0.00003 0.00005 0.00001 -0.00004 -0.00002 -0.00005 -0.00005 -0.00002 -0.00006 -0.00004 -0.00005 -0.00007 -0.00009 -0.00010 -0.00013 -0.00008 -0.00010 -0.00012 2.61621 2.53050 2.06063 2.64289 2.06217 2.64167 2.86144 2.61662 2.06247 2.52787 2.06179 2.32007 2.32116 3.04268 3.11924 2.08912 2.08422 2.79959 2.08263 2.58927 2.63590 2.07633 2.08810 2.09436 2.08307 2.89819 2.89439 2.07934 2.07851 2.08169 2.07840 2.07905 2.08105 2.13126 2.13916 2.01267 2.09329 2.07394 2.11590 2.03974 2.12360 2.11965 2.09473 2.10716 2.08122 2.13047 2.13662 2.01601 1.97041 1.86037 1.96152 1.84541 1.96417 1.85047 2.07667 2.10026 2.09544 1.92954 1.86366 2.00145 1.86164 1.89303 1.90944 2.10722 2.00504 2.00515 2.02003 1.88354 1.95067 1.94616 1.90118 1.89342 1.88773 1.86677 1.92685 1.95514 1.87981 1.88078 1.95033 1.92886 1.94146 1.93890 1.88836 1.88131 1.88282 1.94403 1.92520 1.94607 1.88714 1.88364 1.87523 0.00269 3.13304 -3.12333 0.00703 0.01153 -2.97265 3.13860 0.15442 -0.01817 3.10220 3.13494 -0.02788 0.02005 -3.13514 -3.10037 0.02762 3.05094 -1.19174 0.99387 -0.11284 1.92766 -2.16992 -0.00662 3.12066 -3.13481 -0.00754 -0.00956 2.97507 -3.13776 -0.15313 -2.54575 0.75495 -0.44475 2.85595 1.64415 -1.33834 -0.75843 1.26012 -2.90498 -3.00629 -0.98774 1.13035 1.26752 -2.99712 -0.87903 -1.13699 1.38728 2.98014 -0.77878 0.95584 -2.80308 -3.00862 -0.44758 -3.11956 -1.02953 1.08581 -3.08415 -0.98616 1.11157 -1.05175 1.04624 -3.13921 1.01070 3.10869 -1.07676 0.97026 3.06597 -1.13514 -1.07844 1.01727 3.09934 -3.14031 -1.04460 1.03748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002245 0.000580 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.304798e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 291 A 291 483 305 53 52 910.8792679309 33 33 33 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 -0.0258830551 0.000000 1.384431 0.000000 2.409383 1.398564 0.000000 2.721723 2.382702 1.397906 0.000000 2.306197 2.723256 2.410019 1.384664 0.000000 3.812158 3.387266 2.169012 1.091411 2.141280 0.000000 2.561958 3.854992 4.394421 3.851607 2.557296 4.693264 0.000000 3.453322 4.641457 4.947332 4.139181 2.767840 4.796542 1.227708 0.000000 2.669962 4.053297 4.908445 4.653973 3.491971 5.602135 1.228297 2.046846 0.000000 1.339087 2.383435 2.795283 2.381900 1.337683 3.355230 1.610141 2.286636 2.274602 0.000000 3.411699 4.535735 4.973681 4.404345 3.239860 5.132653 1.650640 2.403186 2.405756 2.604687 0.000000 3.953463 4.898574 5.031854 4.223686 3.108676 4.746157 2.286488 2.633485 3.314168 2.945580 1.105505 0.000000 4.307441 5.518311 6.044118 5.474350 4.251911 6.187471 2.234321 2.758284 2.652494 3.545310 1.102907 1.771379 0.000000 3.260799 4.161230 4.738555 4.520232 3.693209 5.321314 2.638438 3.682591 3.050413 2.985372 1.481488 2.110501 2.120575 0.000000 3.382997 4.308800 5.154425 5.182326 4.411289 6.085270 3.070118 4.226289 3.038080 3.460203 2.253475 3.113342 2.580003 1.102092 0.000000 3.045193 3.514434 3.835571 3.709855 3.260373 4.429805 3.265115 4.243506 3.866237 2.916960 2.404194 2.566597 3.308158 1.370192 2.088743 0.000000 3.599444 3.708449 4.137571 4.420913 4.306930 5.135025 4.446643 5.518266 4.812942 3.922629 3.672655 3.933460 4.453329 2.341579 2.503134 1.394853 0.000000 3.933809 3.674941 3.792510 4.157412 4.372682 4.718611 5.086589 6.065574 5.572264 4.278370 4.425800 4.491346 5.310213 3.258164 3.563257 2.023831 1.098746 0.000000 4.600782 4.796603 5.233589 5.455058 5.261523 6.111846 5.120499 6.188563 5.442381 4.850402 4.070827 4.312878 4.650873 2.651360 2.686718 2.075970 1.104975 1.793300 0.000000 3.236546 3.320249 4.075633 4.627259 4.529836 5.480722 4.479924 5.643145 4.580526 3.901890 4.004199 4.505581 4.737799 2.672366 2.420816 2.075434 1.108288 1.791006 1.792373 0.000000 2.136453 1.091258 2.174743 3.390110 3.813190 4.319558 4.692897 5.562696 4.673826 3.353542 5.331052 5.799789 6.252180 4.756710 4.685863 4.128629 3.982947 3.927689 5.010679 3.347111 0.000000 1.090441 2.175051 3.415530 3.810587 3.266161 4.900025 2.655728 3.678681 2.269743 2.056957 3.502071 4.292261 4.194823 3.253292 3.034038 3.387531 3.803570 4.357298 4.672276 3.214292 2.497835 0.000000 3.268434 3.812892 3.415502 2.174290 1.091054 2.502993 2.651944 2.439984 3.769742 2.058366 3.201161 2.793343 4.095970 3.995218 4.849309 3.728463 4.944011 5.047867 5.783851 5.314661 4.901733 4.113052 0.000000 3.809213 2.544138 1.514206 2.540801 3.807773 2.768482 5.904464 6.438651 6.393794 4.308973 6.387299 6.374622 7.471706 6.003905 6.382721 4.930810 4.923501 4.293348 5.963880 4.858499 2.782413 4.714866 4.711139 0.000000 4.525721 3.410790 2.116982 2.571838 3.953510 2.338245 6.317995 6.688884 6.959451 4.749428 6.767477 6.583539 7.865364 6.526642 7.049244 5.412570 5.546910 4.840999 6.554282 5.658013 3.823391 5.522018 4.671390 1.102315 0.000000 4.404078 3.156067 2.502857 3.522466 4.665180 3.756740 6.520730 7.234923 6.984916 5.029085 6.673011 6.669196 7.741036 5.975055 6.280062 4.754725 4.353496 3.518657 5.261696 4.328100 3.119682 5.173190 5.564559 1.533642 2.143696 0.000000 5.467296 4.174181 3.461975 4.427364 5.656771 4.481553 7.605420 8.284607 8.071238 6.094833 7.753509 7.707166 8.824009 7.039629 7.336946 5.789812 5.304397 4.391831 6.132548 5.287189 4.026150 6.221143 6.514111 2.178435 2.484707 1.100340 0.000000 4.499332 3.466879 2.740627 3.413256 4.458978 3.554866 6.299925 7.011764 6.895147 4.918503 6.208925 6.083649 7.272155 5.477657 5.903950 4.162080 3.781614 2.820125 4.611642 4.021138 3.654436 5.305403 5.242439 2.187217 2.493214 1.099898 1.782220 0.000000 4.158863 2.930305 2.796302 4.005353 4.950920 4.480545 6.438461 7.290788 6.729599 5.021811 6.583680 6.748719 7.599087 5.728562 5.844618 4.603376 3.982727 3.277965 4.861840 3.717061 2.570774 4.733465 5.937602 2.186674 3.073962 1.101580 1.779014 1.779652 0.000000 4.400060 3.091741 2.525366 3.644877 4.793560 3.923328 6.699911 7.204923 6.985518 5.107298 7.432117 7.553942 8.474739 7.080453 7.305217 6.142019 6.066976 5.531549 7.117134 5.772311 2.948435 5.141581 5.733249 1.531655 2.142695 2.537436 2.777055 3.498294 2.816234 0.000000 4.469309 3.344188 2.765162 3.621585 4.675493 3.854749 6.594550 6.941523 6.872353 5.036188 7.525735 7.640063 8.541286 7.380109 7.641662 6.560115 6.685700 6.247934 7.771629 6.397405 3.377235 5.225949 5.537087 2.187258 2.506470 3.500025 3.791697 4.348763 3.824147 1.099843 0.000000 5.468011 4.131416 3.475565 4.515662 5.755575 4.606748 7.759292 8.251639 8.073437 6.157749 8.422421 8.488853 9.481402 8.013953 8.249541 6.990618 6.806590 6.150318 7.810741 6.549017 3.908044 6.202479 6.648457 2.173932 2.467651 2.788515 2.574988 3.790058 3.174985 1.100185 1.781277 0.000000 4.186899 2.887127 2.840871 4.143087 5.107537 4.647076 6.661456 7.295436 6.765278 5.136663 7.411749 7.686561 8.405222 6.941922 7.000221 6.097851 5.883532 5.459500 6.907817 5.399795 2.374898 4.729341 6.132806 2.189765 3.075876 2.804025 3.130077 3.823460 2.634346 1.101245 1.779859 1.774701 0.000000 C11H19BNO(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 0 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.3994,-.7272,1.2183;.9083,-.3013,1.0594;1.5575,-.4831,-.166;.8324,-1.1213,-1.1765;-.4738,-1.5188,-.9465;1.2799,-1.3009,-2.1556;-2.6609,-1.5882,.3769;-2.8941,-2.6413,-.2094;-2.8758,-1.6556,1.5844;-1.0802,-1.3198,.2291;-3.4101,-.2972,-.3279;-3.3116,-.3444,-1.428;-4.4856,-.3911,-.1024;-2.9248,1.0254,.1302;-3.0706,1.3483,1.1738;-1.7505,1.4385,-.4423;-1.191,2.5989,.0927;-.2749,2.8233,-.4709;-1.8797,3.4594,.0148;-.9234,2.4661,1.16;1.4097,.1828,1.899;-.9517,-.5921,2.1488;-1.0816,-2.0024,-1.7128;2.9693,.0122,-.3989;3.2719,-.3379,-1.3994;3.0029,1.5454,-.4112;4.017,1.907,-.6385;2.3156,1.9529,-1.1671;2.7107,1.9563,.5682;3.9566,-.5689,.6178;3.9286,-1.6684,.6208;4.9827,-.2533,.377;3.7355,-.2215,1.6392; 1.1772537 0.4497701 0.3764843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -584.788324432037 -584.788324432 1 0.7541 5.781505821382e+02 -3.175530033217e+03 1.101737741771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670080 LenY= 1572576614 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. 0.7541 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9961 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 1.56D+02 3.67D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.36D+01 8.82D-01. 99 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 3.15D-01 1.22D-01. 99 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 5.15D-03 1.16D-02. 99 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 5.28D-05 9.57D-04. 99 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 6.13D-07 8.83D-05. 93 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 5.53D-09 5.10D-06. 46 vectors produced by pass 7 Test12= 2.50D-14 1.00D-09 XBig12= 3.67D-11 4.68D-07. 5 vectors produced by pass 8 Test12= 2.50D-14 1.00D-09 XBig12= 3.11D-13 4.48D-08. 3 vectors produced by pass 9 Test12= 2.50D-14 1.00D-09 XBig12= 4.10D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 741 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.534 14.373 126.699 -3.450 7.615 124.997 172.880 16.202 133.480 -5.213 13.371 157.864 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 C C C C C H B H H N C H H C H O C H H H H H H C H C H H H C H H H 13 13 13 13 13 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.00348 -0.00092 0.00160 -0.00075 0.00138 0.00002 0.05128 0.00121 -0.00054 -0.00661 -0.03035 0.00513 0.00601 0.27301 -0.00567 0.05685 -0.00304 -0.00044 0.00175 0.00171 0.00006 -0.00011 -0.00011 -0.00034 0.00001 0.00062 0.00003 0.00000 -0.00000 0.00040 -0.00000 0.00002 -0.00000 3.91045 -1.03729 1.79580 -0.84468 1.55375 0.08297 73.55402 5.38747 -2.43251 -2.13587 -34.12047 22.92748 26.85872 306.91418 -25.34810 -34.46461 -3.41390 -1.96738 7.81885 7.64164 0.26066 -0.47710 -0.49308 -0.38169 0.04440 0.70086 0.14920 0.00219 -0.01166 0.45255 -0.00719 0.10410 -0.01491 1.39534 -0.37013 0.64079 -0.30140 0.55442 0.02961 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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 22.2111 38.0312 58.9562 75.8901 89.9555 117.2220 143.8967 194.6363 213.9285 234.1518 246.2956 269.3414 286.8054 298.3995 324.8898 358.5980 406.2258 412.9850 454.2854 492.4843 526.5588 583.0283 634.8954 646.4835 686.1667 757.0594 783.9578 798.6634 813.0830 870.5318 885.9975 897.7892 922.9979 940.7651 976.1433 976.6643 1003.5457 1015.7811 1023.4676 1074.9262 1080.1547 1093.2502 1117.6636 1140.4134 1144.4367 1145.8265 1177.3551 1179.5968 1183.1991 1199.8409 1203.1577 1233.2197 1234.5721 1254.8821 1297.5924 1320.1775 1345.2675 1348.0190 1388.8320 1399.8036 1400.8104 1415.9647 1437.6246 1462.8339 1468.8426 1472.7239 1484.5685 1486.9556 1487.4520 1491.9599 1493.3350 1557.1750 1660.5346 1724.8240 2436.6511 2486.7421 2988.4320 3034.1135 3050.4082 3053.7148 3069.0016 3073.9824 3097.7766 3109.3813 3146.3910 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Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C11H19BNO)] 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 0 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.4106,-.7301,1.2095;.9069,-.3352,1.0517;1.547,-.5153,-.1787;.8024,-1.1198,-1.1957;-.5128,-1.4875,-.9664;1.2417,-1.2963,-2.1791;-2.6962,-1.5209,.3645;-2.9581,-2.5591,-.2363;-2.9085,-1.6008,1.5716;-1.1097,-1.2906,.2144;-3.4148,-.2011,-.3184;-3.3214,-.2346,-1.4195;-4.4916,-.271,-.0901;-2.8944,1.1019,.1572;-3.0283,1.4129,1.206;-1.7121,1.4935,-.4138;-1.1214,2.6312,.1359;-.2019,2.8407,-.4278;-1.7883,3.51,.0734;-.8534,2.476,1.2001;1.4235,.1236,1.8964;-.9559,-.5949,2.144;-1.1353,-1.9442,-1.7373;2.9701,-.0526,-.4098;3.2601,-.3954,-1.4166;3.0426,1.4793,-.3998;4.0647,1.8185,-.6257;2.3632,1.9152,-1.1469;2.7644,1.883,.5866;3.9459,-.6734,.5943;3.89,-1.7718,.5812;4.9788,-.3804,.3541;3.7373,-.3357,1.6215; chk=42_OMe_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 12 12 12 12 12 1 11 1 1 14 12 1 1 12 1 16 12 1 1 1 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 3 1 1 2 0 1 1 0 1 0 0 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 789 A 700 A 700 1037 789 53 52 910.8792679309 33 33 33 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 -0.0258830551 0.000000 1.384431 0.000000 2.409383 1.398564 0.000000 2.721723 2.382702 1.397906 0.000000 2.306197 2.723256 2.410019 1.384664 0.000000 3.812158 3.387266 2.169012 1.091411 2.141280 0.000000 2.561958 3.854992 4.394421 3.851607 2.557296 4.693264 0.000000 3.453322 4.641457 4.947332 4.139181 2.767840 4.796542 1.227708 0.000000 2.669962 4.053297 4.908445 4.653973 3.491971 5.602135 1.228297 2.046846 0.000000 1.339087 2.383435 2.795283 2.381900 1.337683 3.355230 1.610141 2.286636 2.274602 0.000000 3.411699 4.535735 4.973681 4.404345 3.239860 5.132653 1.650640 2.403186 2.405756 2.604687 0.000000 3.953463 4.898574 5.031854 4.223686 3.108676 4.746157 2.286488 2.633485 3.314168 2.945580 1.105505 0.000000 4.307441 5.518311 6.044118 5.474350 4.251911 6.187471 2.234321 2.758284 2.652494 3.545310 1.102907 1.771379 0.000000 3.260799 4.161230 4.738555 4.520232 3.693209 5.321314 2.638438 3.682591 3.050413 2.985372 1.481488 2.110501 2.120575 0.000000 3.382997 4.308800 5.154425 5.182326 4.411289 6.085270 3.070118 4.226289 3.038080 3.460203 2.253475 3.113342 2.580003 1.102092 0.000000 3.045193 3.514434 3.835571 3.709855 3.260373 4.429805 3.265115 4.243506 3.866237 2.916960 2.404194 2.566597 3.308158 1.370192 2.088743 0.000000 3.599444 3.708449 4.137571 4.420913 4.306930 5.135025 4.446643 5.518266 4.812942 3.922629 3.672655 3.933460 4.453329 2.341579 2.503134 1.394853 0.000000 3.933809 3.674941 3.792510 4.157412 4.372682 4.718611 5.086589 6.065574 5.572264 4.278370 4.425800 4.491346 5.310213 3.258164 3.563257 2.023831 1.098746 0.000000 4.600782 4.796603 5.233589 5.455058 5.261523 6.111846 5.120499 6.188563 5.442381 4.850402 4.070827 4.312878 4.650873 2.651360 2.686718 2.075970 1.104975 1.793300 0.000000 3.236546 3.320249 4.075633 4.627259 4.529836 5.480722 4.479924 5.643145 4.580526 3.901890 4.004199 4.505581 4.737799 2.672366 2.420816 2.075434 1.108288 1.791006 1.792373 0.000000 2.136453 1.091258 2.174743 3.390110 3.813190 4.319558 4.692897 5.562696 4.673826 3.353542 5.331052 5.799789 6.252180 4.756710 4.685863 4.128629 3.982947 3.927689 5.010679 3.347111 0.000000 1.090441 2.175051 3.415530 3.810587 3.266161 4.900025 2.655728 3.678681 2.269743 2.056957 3.502071 4.292261 4.194823 3.253292 3.034038 3.387531 3.803570 4.357298 4.672276 3.214292 2.497835 0.000000 3.268434 3.812892 3.415502 2.174290 1.091054 2.502993 2.651944 2.439984 3.769742 2.058366 3.201161 2.793343 4.095970 3.995218 4.849309 3.728463 4.944011 5.047867 5.783851 5.314661 4.901733 4.113052 0.000000 3.809213 2.544138 1.514206 2.540801 3.807773 2.768482 5.904464 6.438651 6.393794 4.308973 6.387299 6.374622 7.471706 6.003905 6.382721 4.930810 4.923501 4.293348 5.963880 4.858499 2.782413 4.714866 4.711139 0.000000 4.525721 3.410790 2.116982 2.571838 3.953510 2.338245 6.317995 6.688884 6.959451 4.749428 6.767477 6.583539 7.865364 6.526642 7.049244 5.412570 5.546910 4.840999 6.554282 5.658013 3.823391 5.522018 4.671390 1.102315 0.000000 4.404078 3.156067 2.502857 3.522466 4.665180 3.756740 6.520730 7.234923 6.984916 5.029085 6.673011 6.669196 7.741036 5.975055 6.280062 4.754725 4.353496 3.518657 5.261696 4.328100 3.119682 5.173190 5.564559 1.533642 2.143696 0.000000 5.467296 4.174181 3.461975 4.427364 5.656771 4.481553 7.605420 8.284607 8.071238 6.094833 7.753509 7.707166 8.824009 7.039629 7.336946 5.789812 5.304397 4.391831 6.132548 5.287189 4.026150 6.221143 6.514111 2.178435 2.484707 1.100340 0.000000 4.499332 3.466879 2.740627 3.413256 4.458978 3.554866 6.299925 7.011764 6.895147 4.918503 6.208925 6.083649 7.272155 5.477657 5.903950 4.162080 3.781614 2.820125 4.611642 4.021138 3.654436 5.305403 5.242439 2.187217 2.493214 1.099898 1.782220 0.000000 4.158863 2.930305 2.796302 4.005353 4.950920 4.480545 6.438461 7.290788 6.729599 5.021811 6.583680 6.748719 7.599087 5.728562 5.844618 4.603376 3.982727 3.277965 4.861840 3.717061 2.570774 4.733465 5.937602 2.186674 3.073962 1.101580 1.779014 1.779652 0.000000 4.400060 3.091741 2.525366 3.644877 4.793560 3.923328 6.699911 7.204923 6.985518 5.107298 7.432117 7.553942 8.474739 7.080453 7.305217 6.142019 6.066976 5.531549 7.117134 5.772311 2.948435 5.141581 5.733249 1.531655 2.142695 2.537436 2.777055 3.498294 2.816234 0.000000 4.469309 3.344188 2.765162 3.621585 4.675493 3.854749 6.594550 6.941523 6.872353 5.036188 7.525735 7.640063 8.541286 7.380109 7.641662 6.560115 6.685700 6.247934 7.771629 6.397405 3.377235 5.225949 5.537087 2.187258 2.506470 3.500025 3.791697 4.348763 3.824147 1.099843 0.000000 5.468011 4.131416 3.475565 4.515662 5.755575 4.606748 7.759292 8.251639 8.073437 6.157749 8.422421 8.488853 9.481402 8.013953 8.249541 6.990618 6.806590 6.150318 7.810741 6.549017 3.908044 6.202479 6.648457 2.173932 2.467651 2.788515 2.574988 3.790058 3.174985 1.100185 1.781277 0.000000 4.186899 2.887127 2.840871 4.143087 5.107537 4.647076 6.661456 7.295436 6.765278 5.136663 7.411749 7.686561 8.405222 6.941922 7.000221 6.097851 5.883532 5.459500 6.907817 5.399795 2.374898 4.729341 6.132806 2.189765 3.075876 2.804025 3.130077 3.823460 2.634346 1.101245 1.779859 1.774701 0.000000 C11H19BNO(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 0 172.93479999999994 AuxInfo=1/0/N:26,30,17,2,4,11,1,5,14,24,3,7,10,16/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.4/rA:33nC3C3C3C3C3HB4HHNCHHC3HOCHHHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s4;;s7;s7;s1s5s7;s7;s11;s11;s11;s14;s14;s16;s17;s17;s17;s2;s1;s5;s3;s24;s24;s26;s26;s26;s24;s30;s30;s30;/rC:-.3994,-.7272,1.2183;.9083,-.3013,1.0594;1.5575,-.4831,-.166;.8324,-1.1213,-1.1765;-.4738,-1.5188,-.9465;1.2799,-1.3009,-2.1556;-2.6609,-1.5882,.3769;-2.8941,-2.6413,-.2094;-2.8758,-1.6556,1.5844;-1.0802,-1.3198,.2291;-3.4101,-.2972,-.3279;-3.3116,-.3444,-1.428;-4.4856,-.3911,-.1024;-2.9248,1.0254,.1302;-3.0706,1.3483,1.1738;-1.7505,1.4385,-.4423;-1.191,2.5989,.0927;-.2749,2.8233,-.4709;-1.8797,3.4594,.0148;-.9234,2.4661,1.16;1.4097,.1828,1.899;-.9517,-.5921,2.1488;-1.0816,-2.0024,-1.7128;2.9693,.0122,-.3989;3.2719,-.3379,-1.3994;3.0029,1.5454,-.4112;4.017,1.907,-.6385;2.3156,1.9529,-1.1671;2.7107,1.9563,.5682;3.9566,-.5689,.6178;3.9286,-1.6684,.6208;4.9827,-.2533,.377;3.7355,-.2215,1.6392; 1.1772537 0.4497701 0.3764843 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= 783 783 783 783 783 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -585.122830405162 -585.269513091803 -0.146682686641 -585.421562315396 -0.152049223593 -585.421785175459 -0.000222860064 -585.421832610106 -0.000047434646 -585.421843027449 -0.000010417344 -585.421843729166 -0.000000701717 -585.421843881500 -0.000000152334 -585.421843919991 -0.000000038491 -585.421843927351 -0.000000007359 -585.421843928626 -0.000000001276 -585.421843929007 -0.000000000381 -585.421843929181 -0.000000000174 -585.421843929250 -0.000000000069 -585.421843929312 -0.000000000062 -585.421843929310 0.000000000002 -585.421843929 16 0.7546 5.820409505218e+02 -3.180665283735e+03 1.102349104408e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571601840 LenY= 1570978530 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. 0.7546 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 C C C C C H B H H N C H H C H O C H H H H H H C H C H H H C H H H 13 13 13 13 13 1 11 1 1 14 13 1 1 13 1 17 13 1 1 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.00196 -0.00029 0.00052 -0.00043 0.00046 0.00001 0.04043 0.00162 -0.00062 -0.00437 -0.02274 0.00533 0.00647 0.14563 -0.00538 0.02641 -0.00195 -0.00045 0.00160 0.00155 0.00005 -0.00011 -0.00012 -0.00021 0.00001 0.00051 0.00004 0.00000 -0.00000 0.00030 -0.00000 0.00003 -0.00000 2.20747 -0.32944 0.58733 -0.48041 0.51534 0.05728 57.99207 7.22664 -2.77458 -1.41343 -25.56010 23.83370 28.90643 163.71470 -24.03256 -16.01007 -2.19395 -2.00573 7.15008 6.94198 0.22212 -0.50879 -0.52239 -0.23663 0.04114 0.57534 0.17474 0.00720 -0.01454 0.33301 -0.00869 0.11585 -0.01708 0.78768 -0.11755 0.20958 -0.17142 0.18389 0.02044 20.69301 2.57864 -0.99004 -0.50435 -9.12048 8.50446 10.31453 58.41748 -8.57541 -5.71279 -0.78286 -0.71569 2.55133 2.47707 0.07926 -0.18155 -0.18640 -0.08444 0.01468 0.20529 0.06235 0.00257 -0.00519 0.11883 -0.00310 0.04134 -0.00610 0.73633 -0.10989 0.19591 -0.16025 0.17190 0.01911 19.34407 2.41055 -0.92550 -0.47147 -8.52593 7.95007 9.64215 54.60935 -8.01640 -5.34038 -0.73182 -0.66904 2.38501 2.31560 0.07409 -0.16971 -0.17425 -0.07893 0.01372 0.19191 0.05829 0.00240 -0.00485 0.11108 -0.00290 0.03864 -0.00570 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 -0.004942 0.004193 -0.000423 0.002478 -0.002178 0.000882 -0.010245 -0.003698 -0.006127 0.001216 -0.017734 -0.007768 0.004387 0.055386 -0.035884 0.097163 0.005250 0.004688 -0.002449 0.002976 0.001958 0.000184 -0.000510 0.001331 0.000955 0.001317 0.000861 0.001650 0.001479 0.000961 0.000625 0.000597 0.000762 0.009627 -0.003935 0.005209 -0.001549 0.007768 -0.000410 0.026300 0.007099 0.003164 -0.001361 0.043366 0.003351 0.004337 0.114104 -0.021465 -0.003071 0.001336 0.000695 0.010016 -0.000672 -0.001270 -0.000728 0.001139 -0.000557 -0.000498 -0.000397 -0.000406 -0.000808 -0.000687 -0.000504 -0.000209 -0.000286 -0.000428 -0.004685 -0.000258 -0.004786 -0.000929 -0.005590 -0.000472 -0.016055 -0.003400 0.002963 0.000145 -0.025632 0.004417 -0.008723 -0.169491 0.057349 -0.094092 -0.006586 -0.005383 -0.007567 -0.002304 -0.000687 0.000544 -0.000629 -0.000774 -0.000458 -0.000920 -0.000455 -0.000842 -0.000792 -0.000457 -0.000416 -0.000310 -0.000334 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 -0.006773 0.000881 -0.005615 -0.001710 -0.005989 -0.000932 -0.027080 0.000007 -0.000433 0.000633 -0.018243 0.001631 0.014012 -0.592584 -0.032982 -0.365784 0.011732 0.006953 0.008484 0.006813 -0.000567 -0.004476 -0.001880 -0.000427 -0.000332 0.000405 0.000186 0.000447 0.000405 -0.000316 -0.000413 -0.000124 -0.000212 0.003423 0.000159 0.001229 -0.000959 -0.000650 -0.001013 0.011167 0.001505 0.000691 -0.001720 0.006109 0.001459 0.000550 0.435439 -0.001565 0.339752 0.004223 -0.000709 -0.000110 0.005537 0.001190 0.003150 -0.001147 -0.000140 -0.000434 -0.000130 -0.000138 -0.000608 0.000257 0.000341 0.000110 0.000036 0.000345 -0.012163 0.001202 -0.003519 0.001342 -0.001501 0.000547 -0.020569 0.002109 -0.006683 0.004503 -0.005625 0.013024 0.000438 -0.445411 0.018762 -0.268778 0.004288 -0.001205 0.001346 0.004593 -0.000354 -0.002725 0.002125 -0.000022 0.000057 -0.000026 -0.000027 -0.000194 0.000096 -0.000055 -0.000061 -0.000016 -0.000044 0.0829 0.5139 0.8538 0.9497 0.2189 -0.224 -0.302 0.8294 -0.4699 -0.0117 -0.0073 0.019 -1.567 -0.981 2.548 -0.559 -0.35 0.909 -0.523 -0.327 0.85 1 C 13 -0.0933 0.9566 -0.2761 -0.0941 0.2676 0.9589 0.9912 0.1155 0.065 -0.0044 1.0E-4 0.0043 -0.586 0.008 0.578 -0.209 0.003 0.206 -0.196 0.003 0.193 2 C 13 0.1765 0.3744 0.9103 0.8499 0.4086 -0.3328 -0.4965 0.8324 -0.246 -0.006 -0.0036 0.0096 -0.804 -0.484 1.288 -0.287 -0.173 0.46 -0.268 -0.161 0.43 3 C 13 0.1773 0.8347 -0.5214 0.4463 0.404 0.7985 0.8771 -0.3743 -0.3009 -0.0028 -8.0E-4 0.0035 -0.369 -0.106 0.475 -0.132 -0.038 0.169 -0.123 -0.035 0.158 4 C 13 0.5275 0.3029 0.7937 0.7389 0.2975 -0.6046 -0.4193 0.9054 -0.0669 -0.0066 -0.0041 0.0107 -0.885 -0.544 1.429 -0.316 -0.194 0.51 -0.295 -0.182 0.477 5 C 13 0.3338 -0.2913 0.8965 0.5028 0.8595 0.092 0.7974 -0.4201 -0.4333 -0.001 -9.0E-4 0.0019 -0.548 -0.479 1.026 -0.195 -0.171 0.366 -0.183 -0.16 0.342 6 H 1 0.8288 0.235 -0.5077 0.3422 0.5049 0.7924 -0.4426 0.8306 -0.3381 -0.0248 -0.0243 0.0491 -4.24 -4.167 8.407 -1.513 -1.487 3.0 -1.414 -1.39 2.804 7 B 11 -0.6946 -0.1209 0.7092 0.7189 -0.153 0.678 0.0265 0.9808 0.1932 -0.0052 -0.0023 0.0075 -2.792 -1.217 4.009 -0.996 -0.434 1.431 -0.931 -0.406 1.337 8 H 1 0.9961 -0.0161 -0.0871 0.0732 0.703 0.7074 -0.0498 0.711 -0.7014 -0.0062 -0.0036 0.0098 -3.298 -1.924 5.222 -1.177 -0.687 1.863 -1.1 -0.642 1.742 9 H 1 -0.232 0.7279 -0.6452 0.9219 0.3761 0.0928 -0.3102 0.5733 0.7583 -0.0056 0.0013 0.0043 -0.214 0.05 0.164 -0.076 0.018 0.059 -0.071 0.017 0.055 10 N 14 -0.5592 -0.0766 0.8255 0.7837 0.2758 0.5565 -0.2703 0.9582 -0.0943 -0.0292 -0.0198 0.0491 -3.925 -2.659 6.584 -1.401 -0.949 2.349 -1.309 -0.887 2.196 11 C 13 -0.1346 0.7226 -0.678 0.987 0.0374 -0.156 0.0874 0.6902 0.7183 -0.0092 -0.0079 0.0171 -4.895 -4.234 9.129 -1.747 -1.511 3.258 -1.633 -1.412 3.045 12 H 1 0.7054 -0.7037 -0.0851 0.042 -0.0784 0.996 0.7076 0.7062 0.0258 -0.0097 -0.0087 0.0184 -5.153 -4.66 9.813 -1.839 -1.663 3.502 -1.719 -1.555 3.273 13 H 1 0.789 0.4444 -0.4243 0.0631 0.6283 0.7754 -0.6112 0.6385 -0.4677 -0.5126 -0.495 1.0076 -68.787 -66.427 135.214 -24.545 -23.703 48.248 -22.945 -22.158 45.103 14 C 13 0.7629 0.6403 -0.0896 -0.6387 0.7247 -0.2586 -0.1006 0.2545 0.9618 -0.0634 9.0E-4 0.0625 -33.819 0.483 33.335 -12.067 0.173 11.895 -11.281 0.161 11.119 15 H 1 -0.6563 -0.1133 0.7459 0.3636 0.8188 0.4443 0.6611 -0.5628 0.4961 -0.3522 -0.3114 0.6635 25.483 22.53 -48.013 9.093 8.039 -17.132 8.5 7.515 -16.015 16 O 17 -0.4433 0.7256 -0.5263 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4.90707 4.91215 4.92747 4.94143 4.95364 4.96275 4.96595 4.98726 5.00058 5.01738 5.02069 5.04599 5.05344 5.06102 5.08850 5.09954 5.11378 5.12706 5.13686 5.14397 5.15314 5.17258 5.17845 5.18824 5.20113 5.21886 5.22497 5.23839 5.24686 5.26502 5.27263 5.28789 5.30231 5.30649 5.32601 5.34453 5.36289 5.37163 5.38012 5.38761 5.39820 5.41017 5.41548 5.42785 5.44173 5.44807 5.45473 5.46628 5.48147 5.48725 5.50348 5.51362 5.52572 5.54194 5.55354 5.56069 5.57578 5.58842 5.60101 5.62501 5.63433 5.66225 5.67255 5.71278 5.73760 5.74188 5.76487 5.78998 5.80028 5.80978 5.82943 5.85686 5.86278 6.03357 6.04752 6.07752 6.14748 6.15744 6.18997 6.25781 6.31752 6.50499 6.61360 6.73821 6.88082 6.92185 7.11388 7.40538 7.52614 15.89897 22.95450 23.09878 23.26400 23.30302 23.33656 23.47484 23.55048 23.63719 23.69215 23.77923 23.84609 33.02819 44.36232 2-A. 6.9513 1.8095 -0.2128 7.1861 -97.0868 -91.9069 -83.2847 -5.2247 -0.5142 5.7682 -6.3273 -1.1475 7.4748 -5.2247 -0.5142 5.7682 87.3332 40.4170 -6.4205 25.7136 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-585.4218439 S2=0.754574 S2-1=0. S2A=0.750015 RMSD=3.211e-09 Dipole=2.7517479,0.6435252,-0.0839799 Quadrupole=-4.9008381,-0.7842925,5.6851306,-3.7624225,-0.2916956,4.2164909 PG=C01 [X(C11H19B1N1O1)] 0 -0.4105717741 -0.7300794042 1.2094660018 0 0.9069486541 -0.3352333111 1.0517166469 0 1.5469663098 -0.5152720831 -0.1787080466 0 0.802364552 -1.1198492621 -1.1956615903 0 -0.5127557246 -1.4875308711 -0.9663950814 0 1.2416522615 -1.2962873512 -2.1790607526 0 -2.6962098792 -1.5209363694 0.3644601488 0 -2.9580987047 -2.559082181 -0.2363172754 0 -2.9084603325 -1.6007542624 1.5716435462 0 -1.1097086385 -1.2906130395 0.2143959915 0 -3.4148175264 -0.2011232949 -0.3184085838 0 -3.3214316888 -0.2345572084 -1.4194547127 0 -4.4915640717 -0.2710198563 -0.0900769248 0 -2.8944213203 1.1018696049 0.1572005702 0 -3.0282928275 1.4128601382 1.2059951248 0 -1.7120599194 1.4934738467 -0.4138446541 0 -1.1213875637 2.6312138479 0.1359459605 0 -0.2018767287 2.8407090792 -0.427840261 0 -1.7882944685 3.5100156548 0.0733894767 0 -0.8534305233 2.4760118053 1.2000954496 0 1.4234935714 0.1235849522 1.8964119273 0 -0.9559452211 -0.5948542976 2.1439940993 0 -1.1353370641 -1.9441571426 -1.7372937942 0 2.9700992618 -0.0525731026 -0.4098403356 0 3.2601426372 -0.3953603675 -1.4165525866 0 3.0426238648 1.4793208669 -0.3998481297 0 4.0647400296 1.8184526825 -0.6257148412 0 2.3631856117 1.9152413437 -1.1469169748 0 2.7643704268 1.8829561362 0.5866259554 0 3.9459057833 -0.6734263604 0.5943059851 0 3.8900018592 -1.7717703724 0.5812376726 0 4.9787947574 -0.3804044359 0.354129159 0 3.7372923967 -0.3356543849 1.6215018291