Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 14-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 57 58 315 (5D, 7F) def2SVP 102 102 C1[X(C11H21BNO2)] C1[X(C11H21BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 188.93419999999998 0 2 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:-2.6883,2.143,.0719;-1.5899,2.0558,.0393;-3.0919,3.1518,.1909;-3.5141,1.0947,.0016;-4.5929,1.2504,.0654;.953,.0632,1.0616;2.2792,-1.3404,-.5132;1.2413,-1.378,.6125;1.4223,.2996,2.0249;-.1216,.2622,1.1406;1.6134,-1.9667,1.4613;.3175,-1.8491,.2471;2.9893,.9595,.1054;3.3625,1.6196,-.6877;3.335,1.3536,1.0692;3.4764,-.4913,-.0609;2.6149,-2.3583,-.7687;1.6582,-.6612,-1.7368;2.4261,-.5002,-2.5108;.885,-1.3069,-2.1759;1.0296,.6722,-1.2912;1.287,1.5059,-1.9562;-.0623,.5991,-1.2314;1.5016,1.0449,.077;1.0149,2.5243,.4415;1.1212,2.7407,1.6343;1.3842,3.3234,-.4005;4.2491,-.5316,-.7999;-2.9915,-.2908,-.1616;-1.8481,-.5448,-.4506;-3.8379,-1.3159,.0201;-5.1719,-1.1433,.4486;-5.5732,-2.1512,.6079;-5.23,-.5858,1.3963;-5.7854,-.6387,-.3145;3.8485,-.8579,.873; /usr/local/CompChem/Gaussian/g16/g16 Output=96_a_OlefCOOMe_6.log chk=96_a_OlefCOOMe_6.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 1 1 12 1 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 16 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 4 4 6 6 6 6 7 7 7 7 8 8 13 13 13 13 16 16 18 18 18 21 21 21 23 24 25 25 29 29 31 32 32 32 2 3 4 5 29 8 9 10 24 8 16 17 18 11 12 14 15 16 24 28 36 19 20 21 22 23 24 30 25 26 27 30 31 32 33 34 35 1.1024 1.0931 1.3363 1.0918 1.4898 1.5369 1.0972 1.0957 1.4947 1.5316 1.5358 1.1019 1.5311 1.0979 1.0995 1.0973 1.0972 1.5393 1.4904 1.07 1.07 1.1021 1.0989 1.54 1.097 1.096 1.4946 2.2598 1.5995 1.2169 1.2181 1.2064 1.3418 1.4117 1.0965 1.1011 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 5 8 8 8 9 9 10 8 8 8 16 16 17 6 6 6 7 7 11 14 14 14 15 15 16 7 7 7 13 13 28 7 7 7 19 19 20 18 18 18 22 22 23 21 6 6 6 13 13 21 24 24 26 4 4 30 23 29 31 31 31 33 33 34 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 29 29 29 30 31 32 32 32 32 32 32 3 4 4 5 29 29 9 10 24 10 24 24 16 17 18 17 18 18 7 11 12 11 12 12 15 16 24 16 24 24 13 28 36 28 36 36 19 20 21 20 21 21 22 23 24 23 24 24 30 13 21 25 21 25 25 26 27 27 30 31 31 29 32 33 34 35 34 35 35 116.3669 123.514 120.1047 119.7129 121.2311 119.056 112.2331 112.0462 110.7632 108.4854 106.2483 106.7479 108.9889 110.7435 108.8698 109.9716 107.834 110.3674 108.5948 109.9021 109.9508 110.5939 109.6177 108.1766 108.1609 112.4116 106.9297 109.4971 108.0964 111.5832 107.8301 109.7951 109.7951 109.7951 109.7951 109.8029 110.0853 110.1229 108.5684 107.1878 111.1732 109.7001 112.7546 111.387 110.5994 108.5204 106.9389 106.3377 147.135 108.4314 108.866 110.2231 108.5659 110.6361 110.0672 111.1752 110.9129 122.306 123.6808 118.3192 117.9999 136.4824 122.9427 106.114 111.9072 111.8376 108.7265 108.5392 109.5652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 1 1 5 5 9 9 9 10 10 10 24 24 24 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 17 17 17 14 14 14 15 15 15 24 24 24 14 14 14 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 18 22 24 18 18 18 22 22 22 23 23 23 21 6 6 13 13 21 21 4 31 4 30 29 29 29 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 23 24 24 24 24 24 24 29 29 29 29 31 31 31 4 4 4 4 29 29 29 29 8 8 8 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 30 25 25 25 25 25 25 30 30 31 31 32 32 32 5 29 5 29 30 31 30 31 7 11 12 7 11 12 7 11 12 13 21 25 13 21 25 13 21 25 6 11 12 6 11 12 6 11 12 13 28 36 13 28 36 13 28 36 19 20 21 19 20 21 19 20 21 7 28 36 7 28 36 7 28 36 6 21 25 6 21 25 6 21 25 22 23 24 22 23 24 22 23 24 30 30 30 6 13 25 6 13 25 6 13 25 29 26 27 26 27 26 27 23 23 32 32 33 34 35 178.4516 -1.4825 -0.1155 179.9504 -12.2108 167.9184 167.8547 -12.016 -105.1593 15.9377 134.9084 132.4909 -106.412 12.5586 13.4115 134.5086 -106.5208 -66.9332 51.0067 171.8243 55.2066 173.1465 -66.0359 170.8383 -71.2218 49.5958 51.1617 -69.5086 171.3013 172.2646 51.5942 -67.5959 -66.2186 173.1111 53.921 -65.7105 174.6954 53.8836 172.7163 53.1222 -67.6896 52.3241 -67.27 171.9182 172.3733 -69.6526 50.4672 54.2622 172.2363 -67.6439 -65.8809 52.0932 172.213 -107.7346 11.8595 132.6713 132.0217 -108.3842 12.4276 12.3902 131.9842 -107.2039 174.8977 56.7669 -64.1146 -68.856 173.0131 52.1317 51.5998 -66.531 172.5875 133.6347 -104.0765 13.9537 12.3951 134.6838 -107.2859 -105.9829 16.3059 134.3361 50.4102 175.1096 -70.1573 -67.2875 50.5674 171.7993 169.5908 -72.5543 48.6776 53.7865 171.6414 -67.1267 153.4141 44.7209 -175.6752 -75.1979 64.406 164.8164 -55.5797 -13.2257 166.6454 -4.5662 175.5556 -174.0451 -55.5967 67.7703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 315 A 522 330 1043.9419599896 36 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 32 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00050 0.00110 0.00234 0.00309 0.00482 0.00526 0.00602 0.01445 0.01917 0.02019 0.02054 0.02169 0.02293 0.02438 0.02647 0.03100 0.03311 0.03354 0.03774 0.04172 0.04304 0.04326 0.04452 0.04655 0.04816 0.04922 0.05015 0.05147 0.05214 0.05355 0.05609 0.06571 0.06979 0.07365 0.07568 0.07640 0.07645 0.07765 0.08033 0.08168 0.08350 0.08573 0.08632 0.08826 0.09730 0.10059 0.10629 0.10698 0.11757 0.12540 0.13915 0.15593 0.15960 0.16010 0.16019 0.16053 0.16092 0.16214 0.16482 0.17859 0.18368 0.22866 0.23395 0.23486 0.24096 0.24662 0.25148 0.25628 0.27175 0.27512 0.27794 0.29686 0.31232 0.31479 0.32483 0.33018 0.33462 0.33518 0.33540 0.33568 0.33739 0.33820 0.33922 0.33969 0.33991 0.34009 0.34023 0.34076 0.34122 0.34396 0.34441 0.35017 0.37073 0.37381 0.37917 0.43101 0.45070 0.50918 0.58574 0.66674 1.03994 -2.28927897e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.08357 2.06563 2.52526 2.06302 2.81566 2.90860 2.07531 2.07057 2.82304 2.89563 2.89671 2.07795 2.89468 2.07936 2.07813 2.07518 2.07427 2.91698 2.82373 2.07923 2.08066 2.08152 2.07760 2.91174 2.07328 2.07102 2.82478 4.32540 3.02229 2.30115 2.30148 2.27962 2.53553 2.66758 2.07207 2.08074 2.08153 2.03107 2.15607 2.09593 2.08897 2.11575 2.07846 1.96882 1.95209 1.93607 1.88399 1.85463 1.86234 1.89757 1.92752 1.89157 1.92564 1.89382 1.92688 1.89721 1.92497 1.91352 1.92813 1.92000 1.88007 1.87022 1.96196 1.85624 1.96707 1.86501 1.93687 1.89475 1.92925 1.91803 1.92303 1.93222 1.86679 1.91819 1.92460 1.89652 1.87318 1.93926 1.91223 1.96905 1.94412 1.93660 1.89197 1.86333 1.85321 2.52346 1.89435 1.89998 1.92007 1.89898 1.93048 1.91943 1.93897 1.93882 2.13401 2.15828 2.06535 2.05955 2.32632 2.14657 1.85193 1.95324 1.95210 1.89740 1.89444 1.91226 3.12165 -0.01892 -0.00279 3.13983 -0.19187 2.95247 2.95073 -0.18811 -1.87192 0.24442 2.31187 2.28344 -1.88340 0.18405 0.20644 2.32279 -1.89295 -1.15782 0.90659 3.01096 0.98798 3.05239 -1.12643 2.99511 -1.22366 0.88071 0.90794 -1.20647 3.00331 3.02302 0.90861 -1.16479 -1.14738 3.02139 0.94799 -1.13452 3.03754 0.98102 3.03243 0.92130 -1.13521 0.91937 -1.19176 3.03491 3.04018 -1.18137 0.91477 0.98246 3.04410 -1.14295 -1.12983 0.93181 3.02794 -1.88490 0.23006 2.29149 2.28247 -1.88576 0.17567 0.19147 2.30643 -1.91533 3.05848 0.99344 -1.11672 -1.23130 2.98684 0.87668 0.91958 -1.14547 3.02756 2.28664 -1.86406 0.19662 0.17413 2.30662 -1.91588 -1.89275 0.23974 2.30043 0.87464 3.05104 -1.23561 -1.14699 0.91451 3.03143 2.98414 -1.23755 0.87938 0.96809 3.02959 -1.13667 2.83141 0.79927 -3.04661 -1.29335 1.14396 2.89188 -0.95401 -0.36594 2.77291 -0.07283 3.07136 -3.04839 -0.98137 1.17197 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 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0.00011 0.00011 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00037 -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 -0.00012 -0.00011 0.00015 0.00014 -0.00012 -0.00011 -0.00012 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00017 -0.00000 0.00000 -0.00001 0.00000 0.00002 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-0.00003 -0.00004 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00032 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00006 -0.00004 -0.00001 -0.00022 -0.00022 -0.00019 -0.00020 0.00009 0.00010 0.00009 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00009 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00009 -0.00008 -0.00009 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00072 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00022 -0.00022 0.00016 0.00015 -0.00015 -0.00015 -0.00015 2.08356 2.06563 2.52527 2.06302 2.81566 2.90861 2.07531 2.07058 2.82304 2.89562 2.89670 2.07795 2.89468 2.07936 2.07813 2.07518 2.07427 2.91698 2.82372 2.07922 2.08065 2.08152 2.07760 2.91174 2.07329 2.07103 2.82478 4.32512 3.02229 2.30115 2.30149 2.27962 2.53552 2.66758 2.07207 2.08074 2.08153 2.03110 2.15603 2.09594 2.08898 2.11574 2.07847 1.96882 1.95210 1.93607 1.88400 1.85463 1.86233 1.89756 1.92753 1.89155 1.92564 1.89383 1.92688 1.89721 1.92497 1.91353 1.92814 1.92000 1.88006 1.87023 1.96196 1.85623 1.96707 1.86502 1.93686 1.89475 1.92926 1.91803 1.92303 1.93223 1.86678 1.91820 1.92459 1.89652 1.87318 1.93926 1.91224 1.96905 1.94413 1.93661 1.89197 1.86334 1.85320 2.52343 1.89434 1.89998 1.92008 1.89898 1.93049 1.91943 1.93899 1.93882 2.13398 2.15829 2.06536 2.05954 2.32600 2.14656 1.85193 1.95324 1.95210 1.89740 1.89444 1.91226 3.12168 -0.01886 -0.00282 3.13982 -0.19209 2.95225 2.95054 -0.18830 -1.87183 0.24452 2.31196 2.28352 -1.88331 0.18413 0.20652 2.32287 -1.89287 -1.15786 0.90653 3.01091 0.98793 3.05232 -1.12649 2.99506 -1.22372 0.88065 0.90789 -1.20652 3.00327 3.02298 0.90856 -1.16483 -1.14743 3.02134 0.94794 -1.13455 3.03750 0.98100 3.03239 0.92126 -1.13524 0.91932 -1.19181 3.03488 3.04018 -1.18138 0.91476 0.98247 3.04410 -1.14295 -1.12983 0.93180 3.02794 -1.88482 0.23015 2.29156 2.28253 -1.88568 0.17573 0.19153 2.30650 -1.91527 3.05844 0.99340 -1.11676 -1.23134 2.98681 0.87665 0.91954 -1.14549 3.02753 2.28667 -1.86403 0.19665 0.17415 2.30664 -1.91587 -1.89273 0.23976 2.30044 0.87455 3.05095 -1.23570 -1.14699 0.91449 3.03142 2.98413 -1.23758 0.87936 0.96810 3.02958 -1.13667 2.83213 0.79926 -3.04664 -1.29335 1.14393 2.89187 -0.95403 -0.36615 2.77270 -0.07267 3.07151 -3.04854 -0.98152 1.17182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001533 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.124500e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 4 4 6 6 6 6 7 7 7 7 8 8 13 13 13 13 16 16 18 18 18 21 21 21 23 24 25 25 29 29 31 32 32 32 2 3 4 5 29 8 9 10 24 8 16 17 18 11 12 14 15 16 24 28 36 19 20 21 22 23 24 30 25 26 27 30 31 32 33 34 35 1.1026 1.0931 1.3363 1.0917 1.49 1.5392 1.0982 1.0957 1.4939 1.5323 1.5329 1.0996 1.5318 1.1003 1.0997 1.0981 1.0977 1.5436 1.4943 1.1003 1.101 1.1015 1.0994 1.5408 1.0971 1.0959 1.4948 2.2889 1.5993 1.2177 1.2179 1.2063 1.3417 1.4116 1.0965 1.1011 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 5 8 8 8 9 9 10 8 8 8 16 16 17 6 6 6 7 7 11 14 14 14 15 15 16 7 7 7 13 13 28 7 7 7 19 19 20 18 18 18 22 22 23 21 6 6 6 13 13 21 24 24 26 4 4 30 23 29 31 31 31 33 33 34 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 29 29 29 30 31 32 32 32 32 32 32 3 4 4 5 29 29 9 10 24 10 24 24 16 17 18 17 18 18 7 11 12 11 12 12 15 16 24 16 24 24 13 28 36 28 36 36 19 20 21 20 21 21 22 23 24 23 24 24 30 13 21 25 21 25 25 26 27 27 30 31 31 29 32 33 34 35 34 35 35 116.3716 123.5337 120.0879 119.6891 121.2237 119.0872 112.8051 111.8467 110.9287 107.945 106.2627 106.7039 108.7228 110.4387 108.3787 110.3308 108.5079 110.4021 108.7023 110.2929 109.6366 110.4735 110.0082 107.7203 107.156 112.412 106.3549 112.7048 106.8575 110.9744 108.561 110.5378 109.8953 110.1815 110.7079 106.9594 109.9042 110.2717 108.6625 107.3255 111.1116 109.5627 112.8183 111.3897 110.9592 108.4022 106.7612 106.181 144.5838 108.5383 108.8608 110.0121 108.8036 110.6082 109.9752 111.0946 111.0864 122.2699 123.6606 118.3359 118.0033 133.2883 122.9894 106.1077 111.9126 111.8473 108.713 108.5437 109.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 3 3 1 1 5 5 9 9 9 10 10 10 24 24 24 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 17 17 17 14 14 14 15 15 15 24 24 24 14 14 14 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 18 22 24 18 18 18 22 22 22 23 23 23 21 6 6 13 13 21 21 4 31 4 30 29 29 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 23 24 24 24 24 24 24 29 29 29 29 31 31 4 4 4 4 29 29 29 29 8 8 8 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 30 25 25 25 25 25 25 30 30 31 31 32 32 5 29 5 29 30 31 30 31 7 11 12 7 11 12 7 11 12 13 21 25 13 21 25 13 21 25 6 11 12 6 11 12 6 11 12 13 28 36 13 28 36 13 28 36 19 20 21 19 20 21 19 20 21 7 28 36 7 28 36 7 28 36 6 21 25 6 21 25 6 21 25 22 23 24 22 23 24 22 23 24 30 30 30 6 13 25 6 13 25 6 13 25 29 26 27 26 27 26 27 23 23 32 32 33 34 178.8575 -1.0841 -0.1596 179.8988 -10.9935 169.1643 169.0646 -10.7776 -107.2531 14.0045 132.4606 130.8317 -107.9107 10.5454 11.8282 133.0858 -108.4581 -66.3382 51.9438 172.5152 56.6068 174.8889 -64.5397 171.6073 -70.1107 50.4607 52.0214 -69.1255 172.0772 173.2065 52.0596 -66.7377 -65.7401 173.1131 54.3158 -65.0033 174.038 56.2083 173.7455 52.7867 -65.0429 52.6762 -68.2825 173.8878 174.1897 -67.6874 52.4123 56.291 174.414 -65.4863 -64.7343 53.3887 173.4884 -107.9967 13.1814 131.2927 130.7759 -108.046 10.0653 10.9704 132.1486 -109.7401 175.238 56.9198 -63.9832 -70.5485 171.1333 50.2303 52.6878 -65.6304 173.4667 131.0146 -106.8028 11.2658 9.9769 132.1595 -109.7719 -108.4465 13.7362 131.8047 50.1132 174.8116 -70.7951 -65.7175 52.3973 173.6884 170.9787 -70.9065 50.3845 55.4677 173.5826 -65.1264 162.2281 45.7949 -174.5579 -74.1032 65.544 165.6923 -54.6605 -20.9666 158.8761 -4.1729 175.9759 -174.6598 -56.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0302866616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 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0.000000 1.102575 0.000000 1.093086 1.865797 0.000000 1.336310 2.151574 2.108351 0.000000 2.103014 3.109312 2.425022 1.091705 0.000000 4.337992 3.391491 5.197079 4.753211 5.819166 0.000000 6.103637 5.187332 7.042498 6.317464 7.378174 2.495890 0.000000 5.342728 4.506686 6.322818 5.451546 6.489996 1.539167 1.532299 0.000000 4.926573 3.991040 5.670289 5.437539 6.462288 1.098209 3.167923 2.210301 0.000000 3.393024 2.567449 4.296169 3.728075 4.773282 1.095700 3.319048 2.196530 1.774291 0.000000 6.167345 5.360291 7.129568 6.235478 7.236948 2.180496 2.176739 1.100349 2.359733 2.857806 0.000000 5.046655 4.381874 6.099792 4.899293 5.878553 2.171635 2.170343 1.099701 2.993781 2.324205 1.776715 0.000000 5.811055 4.717919 6.472565 6.524435 7.607727 2.425681 2.497750 2.963652 2.580115 3.356549 3.496214 3.891863 0.000000 6.108658 5.022940 6.670201 6.921150 7.982566 3.358907 3.171335 3.898843 3.595743 4.158855 4.525024 4.727786 1.098138 0.000000 6.149414 5.058587 6.721576 6.948855 8.011939 2.711359 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2.430461 2.589884 3.362650 2.964867 3.461529 1.540826 2.193182 2.171938 0.000000 4.503122 3.575313 5.128023 5.181744 6.183868 3.361336 3.330060 3.868244 4.160970 3.621850 4.884021 4.163284 2.718339 2.413862 3.630105 3.484912 4.242150 2.211114 2.369743 2.865037 1.097134 0.000000 3.279606 2.454838 4.162979 3.664236 4.710247 2.575289 3.148321 3.043800 3.593521 2.391443 4.124021 2.954702 3.357738 3.607067 4.160057 3.887008 4.040943 2.192478 2.994599 2.321764 1.095939 1.778746 0.000000 4.340577 3.259205 5.062026 5.031228 6.113742 1.493889 2.581451 2.498683 2.087258 2.091224 3.317170 3.146416 1.494251 2.088732 2.094973 2.503345 3.681055 2.501269 3.175997 3.304710 1.494807 2.093813 2.085326 0.000000 3.745011 2.674160 4.166824 4.778542 5.774815 2.534725 4.180748 3.914379 2.743041 2.627375 4.643213 4.444497 2.544198 2.750875 2.641115 3.926350 5.280347 3.917807 4.483917 4.626751 2.534893 2.628174 2.746388 1.599329 0.000000 4.200866 3.228582 4.522797 5.236849 6.179952 2.744781 4.758205 4.246128 2.469466 2.836117 4.733144 4.869173 2.991348 3.398042 2.626868 4.343981 5.832039 4.824057 5.449559 5.545857 3.584851 3.806396 3.758141 2.332925 1.217714 0.000000 4.230434 3.242214 4.473337 5.359968 6.298605 3.596305 4.758492 4.816050 3.868044 3.737422 5.614929 5.336403 2.915941 2.632295 3.117650 4.372400 5.832639 4.224410 4.528720 4.980963 2.812682 2.396624 3.154219 2.332951 1.217892 2.133004 0.000000 7.511989 6.473824 8.291530 8.000959 9.085348 3.869947 2.178007 3.457399 4.148729 4.878082 3.776967 4.311271 2.182935 2.353706 2.871860 1.100284 2.476692 2.801534 2.552665 3.768900 3.488454 3.759068 4.507223 3.314991 4.647301 5.164606 4.850191 0.000000 2.463747 2.740958 3.462106 1.489982 2.234591 4.184191 5.403465 4.494290 4.994240 3.233857 5.246151 3.741963 6.139592 6.659582 6.669742 6.489506 6.018782 4.882220 5.848973 4.397954 4.279037 4.974889 3.237398 4.710464 4.940961 5.453961 5.657134 7.311434 0.000000 2.862067 2.654531 3.951086 2.380703 3.321418 3.220980 4.204224 3.379308 4.152584 2.440268 4.219348 2.644822 5.097312 5.647036 5.708616 5.331683 4.826449 3.713549 4.715589 3.266869 3.244813 4.066230 2.288900 3.738664 4.275410 4.883865 5.020750 6.134629 1.206320 0.000000 3.647107 4.055998 4.534310 2.432713 2.674662 5.165607 6.176717 5.203078 5.935573 4.255739 5.809582 4.281383 7.242562 7.826142 7.777806 7.403427 6.614276 5.763126 6.731546 5.108566 5.413151 6.166888 4.411421 5.873635 6.227032 6.674034 6.982686 8.223026 1.341743 2.185268 0.000000 4.141439 4.828583 4.783801 2.821892 2.488951 6.382045 7.567400 6.539222 7.060671 5.394243 7.089750 5.644745 8.501645 9.069251 8.971655 8.753387 8.019007 7.138089 8.092385 6.489736 6.681808 7.362247 5.638608 7.086890 7.236701 7.597216 7.966858 9.594662 2.419812 3.495317 1.411621 0.000000 5.206939 5.831812 5.875252 3.892732 3.577924 7.029350 8.038741 6.993555 7.695352 6.099800 7.443570 6.025542 9.205509 9.825530 9.689268 9.307523 8.364381 7.703017 8.657815 6.972303 7.425060 8.168799 6.421579 7.846136 8.133735 8.473007 8.907900 10.141181 3.274444 4.193087 2.013415 1.096492 0.000000 3.974966 4.723592 4.488169 2.784282 2.348597 6.388671 7.891663 6.734995 6.925848 5.341127 7.213372 5.946145 8.588748 9.197565 8.933182 8.957181 8.427468 7.570034 8.568728 7.048742 6.963656 7.646585 5.937129 7.157651 7.134447 7.335171 7.925295 9.867750 2.747770 3.858540 2.089299 1.101082 1.785879 0.000000 4.174649 4.991927 4.671392 2.870334 2.265403 6.979196 8.091931 7.199670 7.721840 5.989157 7.857626 6.318699 8.937217 9.392943 9.463123 9.268527 8.573136 7.469948 8.345400 6.792837 6.942853 7.490082 5.860970 7.492545 7.539723 8.003449 8.129135 10.048200 2.816259 3.936931 2.088834 1.101498 1.784323 1.799435 0.000000 7.310230 6.284353 8.119780 7.752061 8.833278 3.100927 2.170407 2.695144 3.013867 4.188746 2.566153 3.741402 2.190191 3.000223 2.363474 1.101038 2.544894 3.450047 3.733284 4.306767 3.906275 4.502878 4.729402 3.173033 4.485638 4.627721 5.074653 1.769083 7.020588 5.892385 7.857982 9.184017 9.680987 9.314935 9.798938 0.000000 C11H21BNO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:2.3011,2.1807,.1681;1.2114,2.039,.0782;2.6537,3.2141,.2201;3.1769,1.1718,.196;4.2452,1.3849,.2682;-1.2241,.068,-1.2201;-2.5148,-1.5691,.1523;-1.4723,-1.4289,-.9618;-1.6623,.4152,-2.1654;-.155,.3073,-1.2356;-1.8227,-1.9219,-1.8811;-.5319,-1.9128,-.6602;-3.3215,.7652,-.2208;-3.7287,1.3208,.6344;-3.6432,1.2891,-1.1301;-3.7391,-.7208,-.2099;-2.8036,-2.6226,.2777;-1.9114,-1.0227,1.4499;-2.6745,-1.015,2.2442;-1.0908,-1.6702,1.7906;-1.3728,.3962,1.184;-1.7043,1.1247,1.9344;-.2774,.4081,1.1505;-1.8357,.9038,-.1436;-1.4027,2.4327,-.3251;-1.513,2.7845,-1.4857;-1.8022,3.1142,.6018;-4.5493,-.8821,.5169;2.7241,-.2461,.129;1.5719,-.586,.2391;3.6472,-1.2011,-.0612;5.0117,-.9174,-.2853;5.4914,-1.8799,-.4994;5.1562,-.2508,-1.1497;5.4904,-.4775,.6038;-4.1265,-1.0235,-1.1951; 1.1406836 0.2968760 0.2621100 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= 329 329 329 329 329 MxSgAt= 36 MxSgA2= 36. 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= 329 329 329 329 329 MxSgAt= 36 MxSgA2= 36. 1 0.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C H H C H C C C H H H H C H H C H C H H C H H N B H H H C O O C H H H H 13 1 1 13 1 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 17 17 13 1 1 1 1 0.05040 -0.00177 -0.00032 0.00070 0.00078 0.01485 -0.00015 0.00068 -0.00021 -0.00013 0.00017 0.00010 0.05368 0.00016 0.00050 0.01471 0.00003 0.00382 0.00011 -0.00008 0.01972 0.00014 0.00032 -0.02302 0.18852 -0.00535 -0.00537 0.00020 0.00132 -0.00012 0.00006 0.00012 0.00003 0.00001 0.00002 -0.00013 56.65461 -7.90130 -1.43658 0.78387 3.46891 16.69296 -0.16699 0.76793 -0.95936 -0.59993 0.74685 0.45863 60.34622 0.72083 2.24245 16.53738 0.14760 4.29654 0.47898 -0.33857 22.16414 0.63044 1.41232 -7.43713 270.40947 -23.90024 -24.02409 0.88770 1.48739 0.07264 -0.03859 0.13771 0.14448 0.03180 0.08625 -0.58644 20.21577 -2.81938 -0.51261 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0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 open 1 1 1 -661.106248990179 -661.106249644280 -0.000000654102 -661.106249695338 -0.000000051058 -661.106249697870 -0.000000002531 -661.106249698258 -0.000000000389 -661.106249698343 -0.000000000085 -661.106249698380 -0.000000000037 -661.106249698396 -0.000000000016 -661.106249698399 -0.000000000002 -661.106249698403 -0.000000000005 -661.106249698 10 0.7529 6.538447159093e+02 -3.618490849857e+03 1.261298218257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637682 LenY= 1572528341 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. 0.7529 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C H H C H C C C H H H H C H H C H C H H C H H N B H H H C O O C H H H H 13 1 1 13 1 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 17 17 13 1 1 1 1 0.05052 -0.00179 -0.00032 0.00063 0.00078 0.01550 -0.00019 0.00096 -0.00021 -0.00010 0.00018 0.00009 0.05489 0.00014 0.00042 0.01543 0.00003 0.00353 0.00013 -0.00007 0.01879 0.00010 0.00030 -0.02318 0.18887 -0.00545 -0.00541 0.00021 0.00137 -0.00019 0.00006 0.00011 0.00003 0.00001 0.00002 -0.00012 56.79210 -8.00060 -1.44076 0.70606 3.50784 17.43031 -0.21600 1.07539 -0.93425 -0.46256 0.80999 0.41747 61.70902 0.64531 1.88528 17.34991 0.14637 3.97072 0.57157 -0.30094 21.12300 0.44132 1.33622 -7.49084 270.90534 -24.35678 -24.19656 0.94045 1.53470 0.11364 -0.03816 0.12615 0.13791 0.03723 0.07524 -0.53180 20.26483 -2.85481 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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)|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)|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) 0 2-A -661.1062497 0.752908 0. 0.750006 5.224E-9 2.789E-6 18.8516471,-14.9484819,-3.9031652,-5.2742975,-3.1491219,-3.2933373 C01[X(C11H21B1N1O2)] -0.8901443 -1.2708543 -0.1747823 0.000003005 0.000010157 0.000004555 0.000000358 -0.000004716 -0.000000138 -0.000001488 -0.000002387 -0.000000795 -0.000004143 -0.000002578 -0.000000603 0.000000682 0.000000123 0.000001132 0.000002788 0.000000817 -0.000000817 0.000004151 -0.000002550 0.000002449 0.000001430 0.000000125 -0.000002823 0.000000372 0.000000225 -0.000000708 -0.000001592 0.000002605 0.000000436 -0.000000492 -0.000000623 -0.000001796 0.000000773 -0.000001555 -0.000001607 -0.000006886 0.000001582 0.000000722 -0.000002985 0.000001159 0.000000242 -0.000000790 -0.000000353 0.000000774 0.000000710 -0.000001821 0.000000760 -0.000000415 -0.000000551 -0.000002074 -0.000003248 0.000000867 -0.000002111 -0.000000722 0.000001010 0.000000834 0.000000224 -0.000000723 -0.000000615 0.000001634 -0.000000260 -0.000004022 -0.000000658 0.000000892 0.000000336 -0.000003631 0.000000521 0.000004528 0.000010688 0.000000098 0.000001508 -0.000003470 0.000005518 0.000004067 -0.000000504 -0.000000675 0.000000913 -0.000000105 -0.000000285 -0.000000161 -0.000001968 -0.000000208 0.000003351 0.000003833 0.000007413 -0.000003826 0.000000268 -0.000008253 -0.000001990 -0.000000260 -0.000001745 0.000005406 0.000004108 -0.000001058 -0.000004061 -0.000000365 -0.000000725 -0.000000887 -0.000000430 -0.000001771 0.000000722 -0.000000394 -0.000000178 0.000000299 -0.000000476 -0.000000099 -0.000003999 188.93419999999998 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:-2.6889,2.1298,.1213;-1.5904,2.0371,.1408;-3.0922,3.1424,.2025;-3.5162,1.0849,.0243;-4.5957,1.2476,.0293;1.0034,.0684,1.0888;2.2926,-1.3385,-.52;1.3074,-1.3762,.6531;1.476,.3332,2.0441;-.0734,.2475,1.1838;1.7308,-1.9471,1.4931;.3758,-1.8735,.3462;3.0072,.9807,.071;3.3401,1.6471,-.736;3.3534,1.4187,1.016;3.4934,-.4709,-.1263;2.6235,-2.3553,-.7763;1.5935,-.6867,-1.717;2.3104,-.552,-2.5423;.7868,-1.3358,-2.0868;1.0038,.6641,-1.2681;1.2587,1.4867,-1.9479;-.0874,.6142,-1.1793;1.5146,1.0479,.0833;1.0204,2.5227,.4557;1.1777,2.7513,1.6413;1.3356,3.3215,-.408;4.2691,-.5089,-.9058;-2.9939,-.3059,-.0899;-1.8347,-.5701,-.2941;-3.8589,-1.3236,.038;-5.2209,-1.1388,.3597;-5.642,-2.143,.4884;-5.3489,-.5789,1.2991;-5.7681,-.6306,-.4501;3.9483,-.8583,.7985; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 102 C1[X(C11H21BNO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:-2.6889,2.1298,.1213;-1.5904,2.0371,.1408;-3.0922,3.1424,.2025;-3.5162,1.0849,.0243;-4.5957,1.2476,.0293;1.0034,.0684,1.0888;2.2926,-1.3385,-.52;1.3074,-1.3762,.6531;1.476,.3332,2.0441;-.0734,.2475,1.1838;1.7308,-1.9471,1.4931;.3758,-1.8735,.3462;3.0072,.9807,.071;3.3401,1.6471,-.736;3.3534,1.4187,1.016;3.4934,-.4709,-.1263;2.6235,-2.3553,-.7763;1.5935,-.6867,-1.717;2.3104,-.552,-2.5423;.7868,-1.3358,-2.0868;1.0038,.6641,-1.2681;1.2587,1.4867,-1.9479;-.0874,.6142,-1.1793;1.5146,1.0479,.0833;1.0204,2.5227,.4557;1.1777,2.7513,1.6413;1.3356,3.3215,-.408;4.2691,-.5089,-.9058;-2.9939,-.3059,-.0899;-1.8347,-.5701,-.2941;-3.8589,-1.3236,.038;-5.2209,-1.1388,.3597;-5.642,-2.143,.4884;-5.3489,-.5789,1.2991;-5.7681,-.6306,-.4501;3.9483,-.8583,.7985; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 1 1 12 1 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 16 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 0 0 0 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "96_a_OlefCOOMe_6.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 4 4 6 6 6 6 7 7 7 7 8 8 13 13 13 13 16 16 18 18 18 21 21 21 23 24 25 25 29 29 31 32 32 32 2 3 4 5 29 8 9 10 24 8 16 17 18 11 12 14 15 16 24 28 36 19 20 21 22 23 24 30 25 26 27 30 31 32 33 34 35 1.1026 1.0931 1.3363 1.0917 1.49 1.5392 1.0982 1.0957 1.4939 1.5323 1.5329 1.0996 1.5318 1.1003 1.0997 1.0981 1.0977 1.5436 1.4943 1.1003 1.101 1.1015 1.0994 1.5408 1.0971 1.0959 1.4948 2.2889 1.5993 1.2177 1.2179 1.2063 1.3417 1.4116 1.0965 1.1011 1.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 5 8 8 8 9 9 10 8 8 8 16 16 17 6 6 6 7 7 11 14 14 14 15 15 16 7 7 7 13 13 28 7 7 7 19 19 20 18 18 18 22 22 23 21 6 6 6 13 13 21 24 24 26 4 4 30 23 29 31 31 31 33 33 34 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 29 29 29 30 31 32 32 32 32 32 32 3 4 4 5 29 29 9 10 24 10 24 24 16 17 18 17 18 18 7 11 12 11 12 12 15 16 24 16 24 24 13 28 36 28 36 36 19 20 21 20 21 21 22 23 24 23 24 24 30 13 21 25 21 25 25 26 27 27 30 31 31 29 32 33 34 35 34 35 35 116.3716 123.5337 120.0879 119.6891 121.2237 119.0872 112.8051 111.8467 110.9287 107.945 106.2627 106.7039 108.7228 110.4387 108.3787 110.3308 108.5079 110.4021 108.7023 110.2929 109.6366 110.4735 110.0082 107.7203 107.156 112.412 106.3549 112.7048 106.8575 110.9744 108.561 110.5378 109.8953 110.1815 110.7079 106.9594 109.9042 110.2717 108.6625 107.3255 111.1116 109.5627 112.8183 111.3897 110.9592 108.4022 106.7612 106.181 144.5838 108.5383 108.8608 110.0121 108.8036 110.6082 109.9752 111.0946 111.0864 122.2699 123.6606 118.3359 118.0033 133.2883 122.9894 106.1077 111.9126 111.8473 108.713 108.5437 109.5646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 1 1 5 5 9 9 9 10 10 10 24 24 24 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 17 17 17 14 14 14 15 15 15 24 24 24 14 14 14 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 18 22 24 18 18 18 22 22 22 23 23 23 21 6 6 13 13 21 21 4 31 4 30 29 29 29 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 23 24 24 24 24 24 24 29 29 29 29 31 31 31 4 4 4 4 29 29 29 29 8 8 8 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 30 25 25 25 25 25 25 30 30 31 31 32 32 32 5 29 5 29 30 31 30 31 7 11 12 7 11 12 7 11 12 13 21 25 13 21 25 13 21 25 6 11 12 6 11 12 6 11 12 13 28 36 13 28 36 13 28 36 19 20 21 19 20 21 19 20 21 7 28 36 7 28 36 7 28 36 6 21 25 6 21 25 6 21 25 22 23 24 22 23 24 22 23 24 30 30 30 6 13 25 6 13 25 6 13 25 29 26 27 26 27 26 27 23 23 32 32 33 34 35 178.8575 -1.0841 -0.1596 179.8988 -10.9935 169.1643 169.0646 -10.7776 -107.2531 14.0045 132.4606 130.8317 -107.9107 10.5454 11.8282 133.0858 -108.4581 -66.3382 51.9438 172.5152 56.6068 174.8889 -64.5397 171.6073 -70.1107 50.4607 52.0214 -69.1255 172.0772 173.2065 52.0596 -66.7377 -65.7401 173.1131 54.3158 -65.0033 174.038 56.2083 173.7455 52.7867 -65.0429 52.6762 -68.2825 173.8878 174.1897 -67.6874 52.4123 56.291 174.414 -65.4863 -64.7343 53.3887 173.4884 -107.9967 13.1814 131.2927 130.7759 -108.046 10.0653 10.9704 132.1486 -109.7401 175.238 56.9198 -63.9832 -70.5485 171.1333 50.2303 52.6878 -65.6304 173.4667 131.0146 -106.8028 11.2658 9.9769 132.1595 -109.7719 -108.4465 13.7362 131.8047 50.1132 174.8116 -70.7951 -65.7175 52.3973 173.6884 170.9787 -70.9065 50.3845 55.4677 173.5826 -65.1264 162.2281 45.7949 -174.5579 -74.1032 65.544 165.6923 -54.6605 -20.9666 158.8761 -4.1729 175.9759 -174.6598 -56.2284 67.1489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00059 0.00131 0.00191 0.00286 0.00354 0.00411 0.00448 0.00506 0.01655 0.01804 0.01925 0.01946 0.01996 0.02139 0.02318 0.02782 0.02869 0.03303 0.03532 0.03824 0.03883 0.04008 0.04039 0.04096 0.04153 0.04246 0.04648 0.04670 0.04745 0.05036 0.05416 0.05780 0.06378 0.06514 0.06607 0.06700 0.06954 0.07037 0.07297 0.07422 0.07822 0.08151 0.08472 0.08595 0.08715 0.08927 0.09477 0.09521 0.09864 0.10226 0.10364 0.11018 0.11233 0.12735 0.13301 0.13343 0.13640 0.18894 0.19023 0.19220 0.19733 0.20389 0.20885 0.22157 0.22871 0.23029 0.23575 0.23773 0.24797 0.24932 0.26921 0.27760 0.28163 0.28671 0.29525 0.32553 0.33263 0.33720 0.33839 0.33860 0.34010 0.34112 0.34128 0.34257 0.34399 0.34501 0.34655 0.34772 0.34953 0.35007 0.35341 0.35365 0.35617 0.36388 0.36594 0.38321 0.39596 0.46928 0.61398 0.64644 0.93292 Angle between quadratic step and forces= 74.68 degrees. 1 2 0.00061704 0.00000037 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.08357 2.06563 2.52526 2.06302 2.81566 2.90860 2.07531 2.07057 2.82304 2.89563 2.89671 2.07795 2.89468 2.07936 2.07813 2.07518 2.07427 2.91698 2.82373 2.07923 2.08066 2.08152 2.07760 2.91174 2.07328 2.07102 2.82478 4.32540 3.02229 2.30115 2.30148 2.27962 2.53553 2.66758 2.07207 2.08074 2.08153 2.03107 2.15607 2.09593 2.08897 2.11575 2.07846 1.96882 1.95209 1.93607 1.88399 1.85463 1.86234 1.89757 1.92752 1.89157 1.92564 1.89382 1.92688 1.89721 1.92497 1.91352 1.92813 1.92000 1.88007 1.87022 1.96196 1.85624 1.96707 1.86501 1.93687 1.89475 1.92925 1.91803 1.92303 1.93222 1.86679 1.91819 1.92460 1.89652 1.87318 1.93926 1.91223 1.96905 1.94412 1.93660 1.89197 1.86333 1.85321 2.52346 1.89435 1.89998 1.92007 1.89898 1.93048 1.91943 1.93897 1.93882 2.13401 2.15828 2.06535 2.05955 2.32632 2.14657 1.85193 1.95324 1.95210 1.89740 1.89444 1.91226 3.12165 -0.01892 -0.00279 3.13983 -0.19187 2.95247 2.95073 -0.18811 -1.87192 0.24442 2.31187 2.28344 -1.88340 0.18405 0.20644 2.32279 -1.89295 -1.15782 0.90659 3.01096 0.98798 3.05239 -1.12643 2.99511 -1.22366 0.88071 0.90794 -1.20647 3.00331 3.02302 0.90861 -1.16479 -1.14738 3.02139 0.94799 -1.13452 3.03754 0.98102 3.03243 0.92130 -1.13521 0.91937 -1.19176 3.03491 3.04018 -1.18137 0.91477 0.98246 3.04410 -1.14295 -1.12983 0.93181 3.02794 -1.88490 0.23006 2.29149 2.28247 -1.88576 0.17567 0.19147 2.30643 -1.91533 3.05848 0.99344 -1.11672 -1.23130 2.98684 0.87668 0.91958 -1.14547 3.02756 2.28664 -1.86406 0.19662 0.17413 2.30662 -1.91588 -1.89275 0.23974 2.30043 0.87464 3.05104 -1.23561 -1.14699 0.91451 3.03143 2.98414 -1.23755 0.87938 0.96809 3.02959 -1.13667 2.83141 0.79927 -3.04661 -1.29335 1.14396 2.89188 -0.95401 -0.36594 2.77291 -0.07283 3.07136 -3.04839 -0.98137 1.17197 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00087 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 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-0.00006 -0.00002 -0.00007 -0.00008 -0.00005 -0.00009 -0.00011 -0.00008 0.00139 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00012 -0.00009 0.00030 0.00027 -0.00030 -0.00031 -0.00030 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00087 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00002 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-0.00030 -0.00031 -0.00030 2.08357 2.06563 2.52527 2.06302 2.81566 2.90861 2.07531 2.07058 2.82304 2.89562 2.89670 2.07795 2.89469 2.07936 2.07813 2.07518 2.07427 2.91699 2.82369 2.07922 2.08065 2.08152 2.07760 2.91174 2.07328 2.07103 2.82479 4.32452 3.02233 2.30114 2.30149 2.27962 2.53553 2.66756 2.07207 2.08075 2.08153 2.03109 2.15606 2.09592 2.08896 2.11577 2.07845 1.96882 1.95212 1.93607 1.88397 1.85463 1.86233 1.89757 1.92753 1.89154 1.92565 1.89383 1.92687 1.89721 1.92497 1.91353 1.92813 1.92000 1.88007 1.87023 1.96197 1.85623 1.96706 1.86502 1.93686 1.89475 1.92926 1.91803 1.92303 1.93223 1.86678 1.91819 1.92460 1.89651 1.87319 1.93926 1.91223 1.96906 1.94409 1.93661 1.89201 1.86334 1.85318 2.52346 1.89434 1.89996 1.92007 1.89899 1.93050 1.91943 1.93897 1.93880 2.13403 2.15832 2.06535 2.05952 2.32560 2.14659 1.85193 1.95325 1.95211 1.89739 1.89444 1.91226 3.12164 -0.01888 -0.00285 3.13981 -0.19207 2.95224 2.95058 -0.18828 -1.87180 0.24455 2.31200 2.28357 -1.88327 0.18419 0.20655 2.32290 -1.89283 -1.15789 0.90652 3.01087 0.98790 3.05231 -1.12653 2.99501 -1.22377 0.88058 0.90787 -1.20654 3.00324 3.02297 0.90856 -1.16484 -1.14745 3.02133 0.94792 -1.13456 3.03749 0.98099 3.03237 0.92123 -1.13526 0.91931 -1.19183 3.03486 3.04014 -1.18140 0.91473 0.98244 3.04408 -1.14298 -1.12987 0.93177 3.02790 -1.88479 0.23018 2.29160 2.28256 -1.88565 0.17577 0.19156 2.30653 -1.91524 3.05842 0.99340 -1.11677 -1.23136 2.98680 0.87663 0.91952 -1.14550 3.02751 2.28674 -1.86393 0.19671 0.17423 2.30675 -1.91580 -1.89266 0.23986 2.30050 0.87391 3.05032 -1.23631 -1.14703 0.91445 3.03141 2.98408 -1.23763 0.87933 0.96800 3.02948 -1.13675 2.83280 0.79924 -3.04663 -1.29337 1.14394 2.89182 -0.95405 -0.36605 2.77282 -0.07253 3.07163 -3.04869 -0.98168 1.17167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002140 0.000617 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.440118e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 315 A 315 522 330 58 57 1042.2718152600 36 36 36 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 -0.0301492677 0.000000 1.102575 0.000000 1.093086 1.865797 0.000000 1.336310 2.151574 2.108351 0.000000 2.103014 3.109312 2.425022 1.091705 0.000000 4.337992 3.391491 5.197079 4.753211 5.819166 0.000000 6.103637 5.187332 7.042498 6.317464 7.378174 2.495890 0.000000 5.342728 4.506686 6.322818 5.451546 6.489996 1.539167 1.532299 0.000000 4.926573 3.991040 5.670289 5.437539 6.462288 1.098209 3.167923 2.210301 0.000000 3.393024 2.567449 4.296169 3.728075 4.773282 1.095700 3.319048 2.196530 1.774291 0.000000 6.167345 5.360291 7.129568 6.235478 7.236948 2.180496 2.176739 1.100349 2.359733 2.857806 0.000000 5.046655 4.381874 6.099792 4.899293 5.878553 2.171635 2.170343 1.099701 2.993781 2.324205 1.776715 0.000000 5.811055 4.717919 6.472565 6.524435 7.607727 2.425681 2.497750 2.963652 2.580115 3.356549 3.496214 3.891863 0.000000 6.108658 5.022940 6.670201 6.921150 7.982566 3.358907 3.171335 3.898843 3.595743 4.158855 4.525024 4.727786 1.098138 0.000000 6.149414 5.058587 6.721576 6.948855 8.011939 2.711359 3.329720 3.482720 2.399936 3.625321 3.766812 4.489244 1.097656 1.766881 0.000000 6.711619 5.675106 7.519046 7.181795 8.271133 2.822741 1.532871 2.491089 3.070386 3.867172 2.812121 3.451070 1.543601 2.209337 2.212585 0.000000 7.010156 6.155562 7.990790 7.083160 8.108406 3.460875 1.099604 2.175738 4.061959 4.229651 2.472557 2.558171 3.463273 4.066194 4.241308 2.174874 0.000000 5.445198 4.583419 6.348475 5.681486 6.715425 2.964991 1.531798 2.484845 3.898717 3.473642 3.451355 2.673562 2.824209 3.075662 3.872998 2.487328 2.174833 0.000000 6.267335 5.396208 7.097337 6.573925 7.585945 3.908745 2.169917 3.448992 4.744957 4.495101 4.308829 3.719204 3.108686 3.026352 4.199207 2.691260 2.543296 1.101492 0.000000 5.382041 4.689381 6.351639 5.369592 6.334325 3.478978 2.173041 2.789172 4.508319 3.734170 3.752335 2.525376 3.866875 4.152283 4.878800 3.452131 2.475851 1.099420 1.772931 0.000000 4.208781 3.255706 5.008201 4.719889 5.777341 2.431034 2.496210 2.818840 3.361972 2.710300 3.869212 3.072410 2.430461 2.589884 3.362650 2.964867 3.461529 1.540826 2.193182 2.171938 0.000000 4.503122 3.575313 5.128023 5.181744 6.183868 3.361336 3.330060 3.868244 4.160970 3.621850 4.884021 4.163284 2.718339 2.413862 3.630105 3.484912 4.242150 2.211114 2.369743 2.865037 1.097134 0.000000 3.279606 2.454838 4.162979 3.664236 4.710247 2.575289 3.148321 3.043800 3.593521 2.391443 4.124021 2.954702 3.357738 3.607067 4.160057 3.887008 4.040943 2.192478 2.994599 2.321764 1.095939 1.778746 0.000000 4.340577 3.259205 5.062026 5.031228 6.113742 1.493889 2.581451 2.498683 2.087258 2.091224 3.317170 3.146416 1.494251 2.088732 2.094973 2.503345 3.681055 2.501269 3.175997 3.304710 1.494807 2.093813 2.085326 0.000000 3.745011 2.674160 4.166824 4.778542 5.774815 2.534725 4.180748 3.914379 2.743041 2.627375 4.643213 4.444497 2.544198 2.750875 2.641115 3.926350 5.280347 3.917807 4.483917 4.626751 2.534893 2.628174 2.746388 1.599329 0.000000 4.200866 3.228582 4.522797 5.236849 6.179952 2.744781 4.758205 4.246128 2.469466 2.836117 4.733144 4.869173 2.991348 3.398042 2.626868 4.343981 5.832039 4.824057 5.449559 5.545857 3.584851 3.806396 3.758141 2.332925 1.217714 0.000000 4.230434 3.242214 4.473337 5.359968 6.298605 3.596305 4.758492 4.816050 3.868044 3.737422 5.614929 5.336403 2.915941 2.632295 3.117650 4.372400 5.832639 4.224410 4.528720 4.980963 2.812682 2.396624 3.154219 2.332951 1.217892 2.133004 0.000000 7.511989 6.473824 8.291530 8.000959 9.085348 3.869947 2.178007 3.457399 4.148729 4.878082 3.776967 4.311271 2.182935 2.353706 2.871860 1.100284 2.476692 2.801534 2.552665 3.768900 3.488454 3.759068 4.507223 3.314991 4.647301 5.164606 4.850191 0.000000 2.463747 2.740958 3.462106 1.489982 2.234591 4.184191 5.403465 4.494290 4.994240 3.233857 5.246151 3.741963 6.139592 6.659582 6.669742 6.489506 6.018782 4.882220 5.848973 4.397954 4.279037 4.974889 3.237398 4.710464 4.940961 5.453961 5.657134 7.311434 0.000000 2.862067 2.654531 3.951086 2.380703 3.321418 3.220980 4.204224 3.379308 4.152584 2.440268 4.219348 2.644822 5.097312 5.647036 5.708616 5.331683 4.826449 3.713549 4.715589 3.266869 3.244813 4.066230 2.288900 3.738664 4.275410 4.883865 5.020750 6.134629 1.206320 0.000000 3.647107 4.055998 4.534310 2.432713 2.674662 5.165607 6.176717 5.203078 5.935573 4.255739 5.809582 4.281383 7.242562 7.826142 7.777806 7.403427 6.614276 5.763126 6.731546 5.108566 5.413151 6.166888 4.411421 5.873635 6.227032 6.674034 6.982686 8.223026 1.341743 2.185268 0.000000 4.141439 4.828583 4.783801 2.821892 2.488951 6.382045 7.567400 6.539222 7.060671 5.394243 7.089750 5.644745 8.501645 9.069251 8.971655 8.753387 8.019007 7.138089 8.092385 6.489736 6.681808 7.362247 5.638608 7.086890 7.236701 7.597216 7.966858 9.594662 2.419812 3.495317 1.411621 0.000000 5.206939 5.831812 5.875252 3.892732 3.577924 7.029350 8.038741 6.993555 7.695352 6.099800 7.443570 6.025542 9.205509 9.825530 9.689268 9.307523 8.364381 7.703017 8.657815 6.972303 7.425060 8.168799 6.421579 7.846136 8.133735 8.473007 8.907900 10.141181 3.274444 4.193087 2.013415 1.096492 0.000000 3.974966 4.723592 4.488169 2.784282 2.348597 6.388671 7.891663 6.734995 6.925848 5.341127 7.213372 5.946145 8.588748 9.197565 8.933182 8.957181 8.427468 7.570034 8.568728 7.048742 6.963656 7.646585 5.937129 7.157651 7.134447 7.335171 7.925295 9.867750 2.747770 3.858540 2.089299 1.101082 1.785879 0.000000 4.174649 4.991927 4.671392 2.870334 2.265403 6.979196 8.091931 7.199670 7.721840 5.989157 7.857626 6.318699 8.937217 9.392943 9.463123 9.268527 8.573136 7.469948 8.345400 6.792837 6.942853 7.490082 5.860970 7.492545 7.539723 8.003449 8.129135 10.048200 2.816259 3.936931 2.088834 1.101498 1.784323 1.799435 0.000000 7.310230 6.284353 8.119780 7.752061 8.833278 3.100927 2.170407 2.695144 3.013867 4.188746 2.566153 3.741402 2.190191 3.000223 2.363474 1.101038 2.544894 3.450047 3.733284 4.306767 3.906275 4.502878 4.729402 3.173033 4.485638 4.627721 5.074653 1.769083 7.020588 5.892385 7.857982 9.184017 9.680987 9.314935 9.798938 0.000000 C11H21BNO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:2.3011,2.1807,.1681;1.2114,2.039,.0782;2.6537,3.2141,.2201;3.1769,1.1718,.196;4.2452,1.3849,.2682;-1.2241,.068,-1.2201;-2.5148,-1.5691,.1523;-1.4723,-1.4289,-.9618;-1.6623,.4152,-2.1654;-.155,.3073,-1.2356;-1.8227,-1.9219,-1.8811;-.5319,-1.9128,-.6602;-3.3215,.7652,-.2208;-3.7287,1.3208,.6344;-3.6432,1.2891,-1.1301;-3.7391,-.7208,-.2099;-2.8036,-2.6226,.2777;-1.9114,-1.0227,1.4499;-2.6745,-1.015,2.2442;-1.0908,-1.6702,1.7906;-1.3728,.3962,1.184;-1.7043,1.1247,1.9344;-.2774,.4081,1.1505;-1.8357,.9038,-.1436;-1.4027,2.4327,-.3251;-1.513,2.7845,-1.4857;-1.8022,3.1142,.6018;-4.5493,-.8821,.5169;2.7241,-.2461,.129;1.5719,-.586,.2391;3.6472,-1.2011,-.0612;5.0117,-.9174,-.2853;5.4914,-1.8799,-.4994;5.1562,-.2508,-1.1497;5.4904,-.4775,.6038;-4.1265,-1.0235,-1.1951; 1.1406836 0.2968760 0.2621100 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= 329 329 329 329 329 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -661.106249698408 -661.106249698 1 0.7529 6.538447162325e+02 -3.618490849413e+03 1.261298217489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637682 LenY= 1572528341 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. 0.7529 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10883 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.24D+02 2.66D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.10D+01 5.11D-01. 108 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 2.97D-01 7.95D-02. 108 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 4.28D-03 7.28D-03. 108 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.82D-05 5.81D-04. 108 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.32D-07 7.35D-05. 107 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.89D-09 4.97D-06. 48 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.95D-11 3.40D-07. 3 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 2.38D-13 4.40D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 2.33D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 809 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.09 Bohr**3. 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1003 21.3689 37.3062 61.0733 71.3589 79.9225 95.4782 99.1031 145.7735 223.1779 246.7641 272.3341 277.9756 282.9238 331.0081 337.0376 347.8111 423.3494 428.4939 501.1335 510.2002 548.5239 553.9012 566.9271 614.3307 699.7763 712.3028 802.1546 823.1737 834.9681 835.4696 844.2848 847.1657 874.9273 889.8901 935.5405 951.6846 983.4932 1020.0395 1020.8188 1038.4144 1055.0869 1064.5615 1071.5646 1082.2399 1096.1453 1111.3404 1141.6172 1143.5428 1147.8489 1156.7230 1177.0010 1192.8622 1193.3572 1236.7758 1237.8922 1259.5462 1284.0443 1319.7991 1323.3097 1341.3574 1343.9842 1359.0578 1360.3785 1362.5582 1379.0008 1386.0016 1389.6000 1409.0512 1441.8571 1467.0169 1471.4420 1483.9074 1485.6761 1487.4167 1488.6725 1489.9438 1493.0049 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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) 0 2-A -661.1062497 0.752908 0. 0.750006 5.962E-10 2.789E-6 0.316283 0.3329856 -660.7732641 -660.7723199 -660.8378906 18.8516465,-14.9484813,-3.9031652,-5.2742977,-3.1491223,-3.2933371 C01 [X(C11H21B1N1O2)] -0.8901443 -1.2708542 -0.1747822 -0.1127923 0.05795 -0.0086578 -0.0125996 0.2159532 0.0231934 -0.0544608 0.0040363 -0.0860245 0.4154294 0.0561563 0.0253418 0.0769943 0.0552652 0.0037107 0.0283493 0.0010523 0.0973177 0.0267478 0.0529577 0.0034226 0.0296447 -0.0225517 -0.0078668 0.0060855 -0.0063162 0.1055661 -0.1127005 -0.1030808 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-0.0464566 0.0469156 -0.0100486 0.026357 -0.1130152 0.0599264 -0.08108 172.6674127|8.5371705|147.5345815|-3.1016352|2.5892183|115.065639 0.000003015 0.000010168 0.000004557 0.000000353 -0.000004717 -0.000000137 -0.000001488 -0.000002391 -0.000000796 -0.000004141 -0.000002577 -0.000000604 0.000000673 0.000000124 0.000001131 0.000002787 0.000000819 -0.000000816 0.000004150 -0.000002550 0.000002442 0.000001428 0.000000124 -0.000002822 0.000000373 0.000000225 -0.000000706 -0.000001592 0.000002605 0.000000436 -0.000000492 -0.000000624 -0.000001794 0.000000771 -0.000001556 -0.000001608 -0.000006888 0.000001584 0.000000722 -0.000002985 0.000001161 0.000000240 -0.000000789 -0.000000351 0.000000777 0.000000711 -0.000001823 0.000000760 -0.000000413 -0.000000553 -0.000002074 -0.000003248 0.000000869 -0.000002110 -0.000000722 0.000001009 0.000000835 0.000000224 -0.000000723 -0.000000615 0.000001634 -0.000000263 -0.000004024 -0.000000659 0.000000892 0.000000336 -0.000003630 0.000000522 0.000004529 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AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:-2.6889,2.1298,.1213;-1.5904,2.0371,.1408;-3.0922,3.1424,.2025;-3.5162,1.0849,.0243;-4.5957,1.2476,.0293;1.0034,.0684,1.0888;2.2926,-1.3385,-.52;1.3074,-1.3762,.6531;1.476,.3332,2.0441;-.0734,.2475,1.1838;1.7308,-1.9471,1.4931;.3758,-1.8735,.3462;3.0072,.9807,.071;3.3401,1.6471,-.736;3.3534,1.4187,1.016;3.4934,-.4709,-.1263;2.6235,-2.3553,-.7763;1.5935,-.6867,-1.717;2.3104,-.552,-2.5423;.7868,-1.3358,-2.0868;1.0038,.6641,-1.2681;1.2587,1.4867,-1.9479;-.0874,.6142,-1.1793;1.5146,1.0479,.0833;1.0204,2.5227,.4557;1.1777,2.7513,1.6413;1.3356,3.3215,-.408;4.2691,-.5089,-.9058;-2.9939,-.3059,-.0899;-1.8347,-.5701,-.2941;-3.8589,-1.3236,.038;-5.2209,-1.1388,.3597;-5.642,-2.143,.4884;-5.3489,-.5789,1.2991;-5.7681,-.6306,-.4501;3.9483,-.8583,.7985; Gaussian 16 14-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C11H21BNO2)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:-2.6889,2.1298,.1213;-1.5904,2.0371,.1408;-3.0922,3.1424,.2025;-3.5162,1.0849,.0243;-4.5957,1.2476,.0293;1.0034,.0684,1.0888;2.2926,-1.3385,-.52;1.3074,-1.3762,.6531;1.476,.3332,2.0441;-.0734,.2475,1.1838;1.7308,-1.9471,1.4931;.3758,-1.8735,.3462;3.0072,.9807,.071;3.3401,1.6471,-.736;3.3534,1.4187,1.016;3.4934,-.4709,-.1263;2.6235,-2.3553,-.7763;1.5935,-.6867,-1.717;2.3104,-.552,-2.5423;.7868,-1.3358,-2.0868;1.0038,.6641,-1.2681;1.2587,1.4867,-1.9479;-.0874,.6142,-1.1793;1.5146,1.0479,.0833;1.0204,2.5227,.4557;1.1777,2.7513,1.6413;1.3356,3.3215,-.408;4.2691,-.5089,-.9058;-2.9939,-.3059,-.0899;-1.8347,-.5701,-.2941;-3.8589,-1.3236,.038;-5.2209,-1.1388,.3597;-5.642,-2.143,.4884;-5.3489,-.5789,1.2991;-5.7681,-.6306,-.4501;3.9483,-.8583,.7985; chk=96_a_OlefCOOMe_6.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 1 1 12 1 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 16 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 0 0 0 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "96_a_OlefCOOMe_6.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 855 A 759 A 759 1122 855 58 57 1042.2718152600 36 36 36 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 -0.0301492677 0.000000 1.102575 0.000000 1.093086 1.865797 0.000000 1.336310 2.151574 2.108351 0.000000 2.103014 3.109312 2.425022 1.091705 0.000000 4.337992 3.391491 5.197079 4.753211 5.819166 0.000000 6.103637 5.187332 7.042498 6.317464 7.378174 2.495890 0.000000 5.342728 4.506686 6.322818 5.451546 6.489996 1.539167 1.532299 0.000000 4.926573 3.991040 5.670289 5.437539 6.462288 1.098209 3.167923 2.210301 0.000000 3.393024 2.567449 4.296169 3.728075 4.773282 1.095700 3.319048 2.196530 1.774291 0.000000 6.167345 5.360291 7.129568 6.235478 7.236948 2.180496 2.176739 1.100349 2.359733 2.857806 0.000000 5.046655 4.381874 6.099792 4.899293 5.878553 2.171635 2.170343 1.099701 2.993781 2.324205 1.776715 0.000000 5.811055 4.717919 6.472565 6.524435 7.607727 2.425681 2.497750 2.963652 2.580115 3.356549 3.496214 3.891863 0.000000 6.108658 5.022940 6.670201 6.921150 7.982566 3.358907 3.171335 3.898843 3.595743 4.158855 4.525024 4.727786 1.098138 0.000000 6.149414 5.058587 6.721576 6.948855 8.011939 2.711359 3.329720 3.482720 2.399936 3.625321 3.766812 4.489244 1.097656 1.766881 0.000000 6.711619 5.675106 7.519046 7.181795 8.271133 2.822741 1.532871 2.491089 3.070386 3.867172 2.812121 3.451070 1.543601 2.209337 2.212585 0.000000 7.010156 6.155562 7.990790 7.083160 8.108406 3.460875 1.099604 2.175738 4.061959 4.229651 2.472557 2.558171 3.463273 4.066194 4.241308 2.174874 0.000000 5.445198 4.583419 6.348475 5.681486 6.715425 2.964991 1.531798 2.484845 3.898717 3.473642 3.451355 2.673562 2.824209 3.075662 3.872998 2.487328 2.174833 0.000000 6.267335 5.396208 7.097337 6.573925 7.585945 3.908745 2.169917 3.448992 4.744957 4.495101 4.308829 3.719204 3.108686 3.026352 4.199207 2.691260 2.543296 1.101492 0.000000 5.382041 4.689381 6.351639 5.369592 6.334325 3.478978 2.173041 2.789172 4.508319 3.734170 3.752335 2.525376 3.866875 4.152283 4.878800 3.452131 2.475851 1.099420 1.772931 0.000000 4.208781 3.255706 5.008201 4.719889 5.777341 2.431034 2.496210 2.818840 3.361972 2.710300 3.869212 3.072410 2.430461 2.589884 3.362650 2.964867 3.461529 1.540826 2.193182 2.171938 0.000000 4.503122 3.575313 5.128023 5.181744 6.183868 3.361336 3.330060 3.868244 4.160970 3.621850 4.884021 4.163284 2.718339 2.413862 3.630105 3.484912 4.242150 2.211114 2.369743 2.865037 1.097134 0.000000 3.279606 2.454838 4.162979 3.664236 4.710247 2.575289 3.148321 3.043800 3.593521 2.391443 4.124021 2.954702 3.357738 3.607067 4.160057 3.887008 4.040943 2.192478 2.994599 2.321764 1.095939 1.778746 0.000000 4.340577 3.259205 5.062026 5.031228 6.113742 1.493889 2.581451 2.498683 2.087258 2.091224 3.317170 3.146416 1.494251 2.088732 2.094973 2.503345 3.681055 2.501269 3.175997 3.304710 1.494807 2.093813 2.085326 0.000000 3.745011 2.674160 4.166824 4.778542 5.774815 2.534725 4.180748 3.914379 2.743041 2.627375 4.643213 4.444497 2.544198 2.750875 2.641115 3.926350 5.280347 3.917807 4.483917 4.626751 2.534893 2.628174 2.746388 1.599329 0.000000 4.200866 3.228582 4.522797 5.236849 6.179952 2.744781 4.758205 4.246128 2.469466 2.836117 4.733144 4.869173 2.991348 3.398042 2.626868 4.343981 5.832039 4.824057 5.449559 5.545857 3.584851 3.806396 3.758141 2.332925 1.217714 0.000000 4.230434 3.242214 4.473337 5.359968 6.298605 3.596305 4.758492 4.816050 3.868044 3.737422 5.614929 5.336403 2.915941 2.632295 3.117650 4.372400 5.832639 4.224410 4.528720 4.980963 2.812682 2.396624 3.154219 2.332951 1.217892 2.133004 0.000000 7.511989 6.473824 8.291530 8.000959 9.085348 3.869947 2.178007 3.457399 4.148729 4.878082 3.776967 4.311271 2.182935 2.353706 2.871860 1.100284 2.476692 2.801534 2.552665 3.768900 3.488454 3.759068 4.507223 3.314991 4.647301 5.164606 4.850191 0.000000 2.463747 2.740958 3.462106 1.489982 2.234591 4.184191 5.403465 4.494290 4.994240 3.233857 5.246151 3.741963 6.139592 6.659582 6.669742 6.489506 6.018782 4.882220 5.848973 4.397954 4.279037 4.974889 3.237398 4.710464 4.940961 5.453961 5.657134 7.311434 0.000000 2.862067 2.654531 3.951086 2.380703 3.321418 3.220980 4.204224 3.379308 4.152584 2.440268 4.219348 2.644822 5.097312 5.647036 5.708616 5.331683 4.826449 3.713549 4.715589 3.266869 3.244813 4.066230 2.288900 3.738664 4.275410 4.883865 5.020750 6.134629 1.206320 0.000000 3.647107 4.055998 4.534310 2.432713 2.674662 5.165607 6.176717 5.203078 5.935573 4.255739 5.809582 4.281383 7.242562 7.826142 7.777806 7.403427 6.614276 5.763126 6.731546 5.108566 5.413151 6.166888 4.411421 5.873635 6.227032 6.674034 6.982686 8.223026 1.341743 2.185268 0.000000 4.141439 4.828583 4.783801 2.821892 2.488951 6.382045 7.567400 6.539222 7.060671 5.394243 7.089750 5.644745 8.501645 9.069251 8.971655 8.753387 8.019007 7.138089 8.092385 6.489736 6.681808 7.362247 5.638608 7.086890 7.236701 7.597216 7.966858 9.594662 2.419812 3.495317 1.411621 0.000000 5.206939 5.831812 5.875252 3.892732 3.577924 7.029350 8.038741 6.993555 7.695352 6.099800 7.443570 6.025542 9.205509 9.825530 9.689268 9.307523 8.364381 7.703017 8.657815 6.972303 7.425060 8.168799 6.421579 7.846136 8.133735 8.473007 8.907900 10.141181 3.274444 4.193087 2.013415 1.096492 0.000000 3.974966 4.723592 4.488169 2.784282 2.348597 6.388671 7.891663 6.734995 6.925848 5.341127 7.213372 5.946145 8.588748 9.197565 8.933182 8.957181 8.427468 7.570034 8.568728 7.048742 6.963656 7.646585 5.937129 7.157651 7.134447 7.335171 7.925295 9.867750 2.747770 3.858540 2.089299 1.101082 1.785879 0.000000 4.174649 4.991927 4.671392 2.870334 2.265403 6.979196 8.091931 7.199670 7.721840 5.989157 7.857626 6.318699 8.937217 9.392943 9.463123 9.268527 8.573136 7.469948 8.345400 6.792837 6.942853 7.490082 5.860970 7.492545 7.539723 8.003449 8.129135 10.048200 2.816259 3.936931 2.088834 1.101498 1.784323 1.799435 0.000000 7.310230 6.284353 8.119780 7.752061 8.833278 3.100927 2.170407 2.695144 3.013867 4.188746 2.566153 3.741402 2.190191 3.000223 2.363474 1.101038 2.544894 3.450047 3.733284 4.306767 3.906275 4.502878 4.729402 3.173033 4.485638 4.627721 5.074653 1.769083 7.020588 5.892385 7.857982 9.184017 9.680987 9.314935 9.798938 0.000000 C11H21BNO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 AuxInfo=1/0/N:8,16,18,6,13,21,7,25,24;1,32,4,29,30,31/E:(1,2,3)(4,5,6);/CRV:9.4;1.3,3.3,4.3,5.1/rA:36nC3HHC3HCCCHHHHCHHCHCHHCHHN4BHHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:2.3011,2.1807,.1681;1.2114,2.039,.0782;2.6537,3.2141,.2201;3.1769,1.1718,.196;4.2452,1.3849,.2682;-1.2241,.068,-1.2201;-2.5148,-1.5691,.1523;-1.4723,-1.4289,-.9618;-1.6623,.4152,-2.1654;-.155,.3073,-1.2356;-1.8227,-1.9219,-1.8811;-.5319,-1.9128,-.6602;-3.3215,.7652,-.2208;-3.7287,1.3208,.6344;-3.6432,1.2891,-1.1301;-3.7391,-.7208,-.2099;-2.8036,-2.6226,.2777;-1.9114,-1.0227,1.4499;-2.6745,-1.015,2.2442;-1.0908,-1.6702,1.7906;-1.3728,.3962,1.184;-1.7043,1.1247,1.9344;-.2774,.4081,1.1505;-1.8357,.9038,-.1436;-1.4027,2.4327,-.3251;-1.513,2.7845,-1.4857;-1.8022,3.1142,.6018;-4.5493,-.8821,.5169;2.7241,-.2461,.129;1.5719,-.586,.2391;3.6472,-1.2011,-.0612;5.0117,-.9174,-.2853;5.4914,-1.8799,-.4994;5.1562,-.2508,-1.1497;5.4904,-.4775,.6038;-4.1265,-1.0235,-1.1951; 1.1406836 0.2968760 0.2621100 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= 845 845 845 845 845 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -661.490143828585 -661.572962543375 -0.082818714789 -661.828724219775 -0.255761676400 -661.829721829672 -0.000997609897 -661.829781139539 -0.000059309867 -661.829789629561 -0.000008490022 -661.829790161817 -0.000000532255 -661.829790310053 -0.000000148237 -661.829790330618 -0.000000020564 -661.829790337267 -0.000000006650 -661.829790338359 -0.000000001091 -661.829790338504 -0.000000000145 -661.829790338545 -0.000000000041 -661.829790338568 -0.000000000023 -661.829790339 14 0.7531 6.581322411113e+02 -3.624221611383e+03 1.262017913941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571383400 LenY= 1570651520 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. 0.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C H H C H C C C H H H H C H H C H C H H C H H N B H H H C O O C H H H H 13 1 1 13 1 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 17 17 13 1 1 1 1 0.04077 -0.00222 -0.00034 0.00111 0.00087 0.01164 -0.00011 0.00069 -0.00025 -0.00015 0.00019 0.00009 0.04615 0.00007 0.00040 0.01268 0.00003 0.00278 0.00014 -0.00007 0.01505 0.00002 0.00021 -0.01264 0.11029 -0.00525 -0.00522 0.00022 0.00092 -0.00003 0.00004 0.00010 0.00003 0.00001 0.00002 -0.00013 45.83851 -9.94194 -1.50566 1.24242 3.89705 13.09097 -0.12855 0.77335 -1.13897 -0.68162 0.85626 0.42428 51.87645 0.30632 1.80738 14.24948 0.15310 3.12793 0.60358 -0.32724 16.92095 0.08850 0.95118 -4.08537 158.19201 -23.47226 -23.34208 0.99526 1.03443 0.01618 -0.02663 0.11169 0.14335 0.03552 0.07081 -0.57127 16.35632 -3.54753 -0.53726 0.44333 1.39056 4.67118 -0.04587 0.27595 -0.40641 -0.24322 0.30554 0.15139 18.51081 0.10930 0.64492 5.08457 0.05463 1.11612 0.21537 -0.11677 6.03781 0.03158 0.33940 -1.45776 56.44684 -8.37549 -8.32903 0.35513 0.36911 0.00577 -0.00950 0.03985 0.05115 0.01268 0.02527 -0.20384 15.29008 -3.31627 -0.50223 0.41443 1.29992 4.36668 -0.04288 0.25796 -0.37992 -0.22736 0.28562 0.14152 17.30412 0.10218 0.60288 4.75312 0.05107 1.04337 0.20133 -0.10915 5.64422 0.02952 0.31728 -1.36273 52.76717 -7.82950 -7.78608 0.33198 0.34505 0.00540 -0.00888 0.03726 0.04782 0.01185 0.02362 -0.19056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.046870 0.041865 0.004818 0.005767 0.002079 -0.000596 -0.001255 -0.002224 -0.003680 -0.003944 -0.001249 -0.001518 0.018207 0.004853 0.004851 -0.005364 -0.000592 -0.002652 -0.000869 -0.001349 -0.003607 -0.003715 -0.004204 0.007211 0.411531 0.005957 0.010297 0.000661 0.000879 0.001079 0.000736 0.000555 0.000334 0.000694 0.000599 -0.000417 -0.027330 -0.021242 0.000121 0.003012 -0.000675 0.006715 0.003048 0.005274 0.001845 0.010120 0.002003 0.003280 -0.005337 -0.002448 -0.001690 0.015576 0.001613 0.005408 0.000790 0.002112 0.002174 -0.002536 0.006362 -0.005541 -0.213923 -0.033195 -0.016160 0.000552 0.000799 0.005198 0.000281 -0.000021 0.000005 -0.000230 -0.000164 0.001006 -0.019540 -0.020623 -0.004939 -0.008778 -0.001404 -0.006119 -0.001793 -0.003050 0.001835 -0.006177 -0.000754 -0.001763 -0.012871 -0.002405 -0.003161 -0.010212 -0.001021 -0.002756 0.000079 -0.000763 0.001433 0.006251 -0.002158 -0.001671 -0.197608 0.027238 0.005864 -0.001212 -0.001677 -0.006277 -0.001017 -0.000534 -0.000339 -0.000465 -0.000435 -0.000589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.004001 -0.004580 0.003989 -0.004880 -0.000947 0.008632 0.001365 0.001480 0.001979 -0.002997 0.000580 -0.000646 0.017571 0.003592 0.004808 0.009710 0.000657 0.003422 0.001106 -0.000080 0.005203 0.002278 -0.002149 0.005882 -0.063540 -0.004503 -0.014469 0.002208 -0.002117 -0.003002 -0.001232 -0.000608 -0.000466 -0.000588 -0.000534 0.002448 0.001932 0.009194 0.001112 0.000030 0.000351 0.007275 -0.000162 0.000064 0.002465 -0.002999 0.000180 -0.000002 -0.003050 -0.006292 0.006575 -0.000030 -0.000037 -0.000913 -0.000985 0.000076 -0.006865 -0.004419 0.002859 0.000899 0.096841 0.007282 -0.006955 -0.001448 0.000528 -0.000129 -0.000180 -0.000013 -0.000033 -0.000222 0.000156 0.001089 -0.000085 -0.000741 0.000467 0.000908 0.000037 0.011048 -0.000634 0.001084 0.006738 0.009165 0.001392 0.000416 -0.002447 -0.000838 -0.000099 -0.000812 -0.000321 -0.003814 -0.001834 -0.001954 -0.011585 -0.006725 -0.010369 0.001422 -0.008563 -0.020838 0.031466 -0.000549 0.000195 -0.000098 0.000366 0.000050 0.000029 0.000129 -0.000067 0.001231 -0.0543 0.9982 0.0237 -0.0275 -0.0252 0.9993 0.9981 0.0536 0.0288 -0.0275 -0.0196 0.0471 -3.697 -2.629 6.326 -1.319 -0.938 2.257 -1.233 -0.877 2.11 1 C 13 -0.1255 0.2011 0.9715 0.098 0.977 -0.1896 0.9872 -0.0714 0.1423 -0.022 -0.0216 0.0435 -11.719 -11.502 23.221 -4.182 -4.104 8.286 -3.909 -3.837 7.746 2 H 1 -0.1098 -0.005 0.9939 -0.4901 0.8702 -0.0498 0.8647 0.4926 0.098 -0.0051 -0.0022 0.0072 -2.702 -1.148 3.85 -0.964 -0.41 1.374 -0.901 -0.383 1.284 3 H 1 -0.0318 -0.0892 0.9955 0.6048 0.7913 0.0902 0.7958 -0.6049 -0.0288 -0.0089 -6.0E-4 0.0095 -1.189 -0.082 1.271 -0.424 -0.029 0.454 -0.397 -0.027 0.424 4 C 13 -0.1567 -0.2312 0.9602 0.2609 0.928 0.266 0.9526 -0.2922 0.0851 -0.0015 -9.0E-4 0.0024 -0.785 -0.497 1.281 -0.28 -0.177 0.457 -0.262 -0.166 0.427 5 H 1 -0.2507 -0.3874 0.8872 0.8352 -0.5499 -0.004 0.4894 0.74 0.4614 -0.013 -0.0063 0.0193 -1.744 -0.847 2.592 -0.622 -0.302 0.925 -0.582 -0.283 0.864 6 C 13 -0.0553 0.1427 0.9882 0.9595 -0.2663 0.0922 0.2763 0.9533 -0.1222 -0.0019 -0.0016 0.0035 -0.252 -0.221 0.473 -0.09 -0.079 0.169 -0.084 -0.074 0.158 7 C 13 0.1676 -0.1536 0.9738 0.9686 -0.1582 -0.1916 0.1835 0.9754 0.1223 -0.0032 -0.0025 0.0057 -0.431 -0.333 0.763 -0.154 -0.119 0.272 -0.144 -0.111 0.255 8 C 13 -0.4537 -0.5517 0.6998 0.8597 -0.4778 0.1806 0.2348 0.6836 0.6911 -0.0051 -0.0043 0.0093 -2.708 -2.274 4.982 -0.966 -0.811 1.778 -0.903 -0.759 1.662 9 H 1 0.2402 -0.3624 0.9005 0.9488 0.2835 -0.1389 -0.205 0.8878 0.412 -0.0107 -0.0044 0.0151 -5.69 -2.348 8.038 -2.03 -0.838 2.868 -1.898 -0.783 2.681 10 H 1 0.7234 -0.3639 0.5868 -0.6734 -0.1845 0.7159 0.1522 0.913 0.3785 -0.0014 -0.0013 0.0027 -0.744 -0.684 1.428 -0.266 -0.244 0.51 -0.248 -0.228 0.476 11 H 1 -0.2332 -0.1085 0.9664 0.9637 0.107 0.2446 -0.13 0.9883 0.0796 -0.0018 -0.0016 0.0034 -0.965 -0.848 1.814 -0.344 -0.303 0.647 -0.322 -0.283 0.605 12 H 1 -0.4066 0.8335 0.3742 0.2541 -0.2903 0.9226 0.8776 0.4702 -0.0938 -0.015 -0.0129 0.0279 -2.014 -1.736 3.75 -0.719 -0.62 1.338 -0.672 -0.579 1.251 13 C 13 0.5381 -0.3234 0.7784 -0.0716 0.9026 0.4245 0.8398 0.2841 -0.4625 -0.0064 -0.0031 0.0095 -3.419 -1.668 5.087 -1.22 -0.595 1.815 -1.14 -0.557 1.697 14 H 1 -0.5333 0.4187 0.7351 -0.0765 0.8415 -0.5348 0.8425 0.3415 0.4167 -0.008 -0.0021 0.0101 -4.262 -1.101 5.363 -1.521 -0.393 1.914 -1.422 -0.367 1.789 15 H 1 -0.2074 0.1084 0.9722 0.9077 -0.3494 0.2326 0.3649 0.9307 -0.0259 -0.0103 -0.0091 0.0194 -1.382 -1.222 2.604 -0.493 -0.436 0.929 -0.461 -0.408 0.869 16 C 13 -0.1301 0.1495 0.9802 0.9564 -0.2419 0.1639 0.2616 0.9587 -0.1115 -0.0011 -8.0E-4 0.0018 -0.568 -0.408 0.976 -0.203 -0.146 0.348 -0.19 -0.136 0.326 17 H 1 -0.4742 0.4548 0.7539 0.8232 -0.0745 0.5628 0.3121 0.8875 -0.339 -0.0045 -0.0036 0.0081 -0.602 -0.481 1.083 -0.215 -0.172 0.386 -0.201 -0.161 0.361 18 C 13 0.7128 0.1957 0.6735 -0.5979 0.6715 0.4377 0.3667 0.7147 -0.5957 -0.0015 -0.0014 0.0029 -0.799 -0.741 1.54 -0.285 -0.265 0.55 -0.266 -0.247 0.514 19 H 1 -0.0777 0.4485 0.8904 0.9967 0.0562 0.0587 -0.0237 0.892 -0.4514 -0.0018 -0.0013 0.0031 -0.936 -0.72 1.655 -0.334 -0.257 0.591 -0.312 -0.24 0.552 20 H 1 0.34 0.5608 0.7549 0.8585 -0.5127 -0.0058 -0.3838 -0.6501 0.6558 -0.0103 -0.0067 0.0169 -1.378 -0.895 2.272 -0.492 -0.319 0.811 -0.46 -0.298 0.758 21 C 13 0.1063 0.8584 0.5019 0.9447 -0.2447 0.2184 -0.3103 -0.4509 0.8369 -0.0062 -0.0053 0.0115 -3.301 -2.842 6.143 -1.178 -1.014 2.192 -1.101 -0.948 2.049 22 H 1 -0.2431 0.5097 0.8253 0.9525 0.2864 0.1037 -0.1835 0.8113 -0.5551 -0.0094 -0.0045 0.0139 -5.017 -2.422 7.439 -1.79 -0.864 2.654 -1.674 -0.808 2.481 23 H 1 -0.348 0.9241 -0.1582 -0.1683 0.1044 0.9802 0.9223 0.3677 0.1192 -0.008 -0.0017 0.0097 -0.308 -0.065 0.373 -0.11 -0.023 0.133 -0.103 -0.022 0.124 24 N 14 0.1207 0.9823 -0.1434 -0.1355 0.1594 0.9779 0.9834 -0.0986 0.1524 -0.2205 -0.2124 0.4329 -37.75 -36.371 74.12 -13.47 -12.978 26.448 -12.592 -12.132 24.724 25 B 11 0.0476 0.9553 0.2918 0.9627 0.034 -0.2684 0.2664 -0.2937 0.918 -0.0398 0.0038 0.036 -21.228 2.01 19.218 -7.575 0.717 6.857 -7.081 0.67 6.41 26 H 1 0.1626 0.8237 -0.5432 0.8567 0.1553 0.4919 -0.4895 0.5454 0.6804 -0.0398 0.0037 0.0361 -21.218 1.964 19.254 -7.571 0.701 6.87 -7.078 0.655 6.422 27 H 1 0.6226 -0.3573 0.6962 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-12-14T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-661.8297903 S2=0.753067 S2-1=0. S2A=0.750006 RMSD=5.993e-09 Dipole=-0.8708591,-1.2738496,-0.1806604 Quadrupole=18.473713,-14.5036039,-3.9701091,-5.3768654,-3.1007414,-3.2471959 PG=C01 [X(C11H21B1N1O2)] 0 -2.6888554558 2.1297745033 0.1212680297 0 -1.5903524754 2.0371420744 0.1408344743 0 -3.092248221 3.1424471725 0.2025419497 0 -3.516192608 1.0848636811 0.0243127524 0 -4.5956867229 1.2476111095 0.0293415769 0 1.0033819164 0.0683735882 1.0888343413 0 2.2925541149 -1.3384732062 -0.5199794305 0 1.3074300915 -1.3761680024 0.653071927 0 1.4760449731 0.333246152 2.0440803441 0 -0.0733910351 0.2475183488 1.1838435266 0 1.730848449 -1.9470576264 1.4930539707 0 0.3758222465 -1.8734573559 0.3462301477 0 3.0072445118 0.9807403924 0.0709685498 0 3.34006134 1.6470659277 -0.7359709642 0 3.3534201055 1.4187408128 1.0160440917 0 3.4934398574 -0.4709463158 -0.126326027 0 2.6234744643 -2.3552844876 -0.7763307589 0 1.593455233 -0.6867319082 -1.7170166541 0 2.3104465044 -0.552012946 -2.5422801957 0 0.7868256555 -1.3358419602 -2.0867864447 0 1.0037744972 0.6641443703 -1.2680671145 0 1.258671713 1.4866594436 -1.947919382 0 -0.0874194818 0.6142121845 -1.1792767872 0 1.5145530007 1.0478635532 0.0833448007 0 1.0204452369 2.5226821482 0.4556617566 0 1.1777146704 2.7513148577 1.6413345284 0 1.3356133966 3.3214590293 -0.4079849725 0 4.2690661831 -0.5088647943 -0.9058066825 0 -2.993864457 -0.3058828156 -0.0898963348 0 -1.8346805985 -0.5700946637 -0.2940868073 0 -3.858893441 -1.3235512382 0.0379699331 0 -5.2208923135 -1.1387832142 0.3596726669 0 -5.6420099272 -2.1429648061 0.4884087225 0 -5.3489340751 -0.5789201133 1.2991090967 0 -5.7680547431 -0.630623674 -0.4500708456 0 3.9483441441 -0.8582654413 0.7985149746