Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 86 87 411 (5D, 7F) def2SVP 111 111 C1[X(C14H15BN3O6)] C1[X(C14H15BN3O6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 316.9772999999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,20,22,18,19,11,13,14,12,24,25;32,36,15,26,27,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;4.3,5.3,6.1,7.1/rA:39nC3C3C3C3C3HHHHHBNN2N2CHHC3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s15;s13;s14s18;s18;s20;s19;s22;s20;s22;s15;s15;s26;s27;s27;s26;s28;s32;s32;s32;s29;s36;s36;s36;/rC:-3.3222,-1.2001,-3.7692;-4.544,-1.8206,-3.5738;-4.593,-2.9912,-2.8215;-3.4136,-3.5039,-2.2744;-2.2252,-2.8335,-2.4911;-3.2185,-.275,-4.3347;-5.4336,-1.3587,-4.0009;-5.5437,-3.5009,-2.6521;-3.4143,-4.4127,-1.6727;-1.2586,-3.1437,-2.0892;-.8871,-.9614,-3.3999;-2.1949,-1.7066,-3.2349;.3054,-1.3869,-2.7323;-.7772,.2521,-4.1569;-1.211,2.1237,-.5936;-1.1155,3.2139,-.6718;-.7178,1.6452,-1.4526;1.1332,-.4052,-3.0309;.4639,.6077,-3.8929;2.528,-.4543,-2.5256;2.7192,-1.3985,-1.9554;.9449,1.9247,-4.3835;.284,2.3276,-5.1929;3.3788,.3827,-2.6802;1.8818,2.5479,-3.9581;-2.6591,1.7076,-.5456;-.4706,1.6291,.6322;-3.3578,2.4711,.2905;.5925,2.3809,.8788;-.8011,.6654,1.2793;-3.1433,.7947,-1.169;-4.7254,2.134,.4641;-4.8221,1.1265,.8938;-5.1394,2.8784,1.1524;-5.2598,2.1624,-.4961;1.4657,1.9893,1.9338;2.1917,1.2544,1.562;1.9966,2.8948,2.2451;.8952,1.5592,2.7668; /usr/local/CompChem/Gaussian/g16/g16 Output=4_adduct_2COOMe_2.log chk=4_adduct_2COOMe_2.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 37 38 39 12 12 12 12 12 1 1 1 1 1 11 14 14 14 12 1 1 12 12 12 1 12 1 16 16 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 3 2 2 2 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 11 11 11 13 14 14 15 15 15 15 17 18 18 19 20 20 22 22 26 26 27 27 28 29 32 32 32 36 36 36 2 6 12 3 7 4 8 5 9 10 12 12 13 14 18 17 19 16 17 26 27 19 19 20 22 21 24 23 25 28 31 29 30 32 36 33 34 35 37 38 39 1.3842 1.0892 1.3465 1.3924 1.0895 1.3975 1.0919 1.3816 1.0899 1.0918 1.3506 1.5143 1.4313 1.4345 1.3183 3.0426 1.3177 1.0971 1.1 1.5075 1.5151 2.9031 1.489 1.4843 1.4855 1.1195 1.2035 1.1199 1.203 1.3305 1.2068 1.3253 1.2069 1.4192 1.4244 1.0996 1.0952 1.0993 1.0979 1.0948 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 13 1 1 5 11 11 11 16 16 16 17 17 26 14 13 13 19 14 14 17 17 18 18 18 21 19 19 23 15 15 28 15 15 29 26 27 28 28 28 33 33 34 29 29 29 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 14 15 15 15 15 15 15 17 18 18 18 19 19 19 19 19 20 20 20 22 22 22 26 26 26 27 27 27 28 29 32 32 32 32 32 32 36 36 36 36 36 36 6 12 12 3 7 7 4 8 8 5 9 9 10 12 12 13 14 14 5 11 11 18 17 19 17 26 27 26 27 27 15 19 20 20 18 22 18 22 22 21 24 24 23 25 25 28 31 31 29 30 30 32 36 33 34 35 34 35 35 37 38 39 38 39 39 122.5559 120.9575 116.4712 118.9602 118.3787 122.6495 119.3549 120.4552 120.1878 119.1139 121.4254 119.4569 124.4687 120.699 114.8309 121.4959 122.6834 115.7075 120.9071 119.654 119.3398 101.3102 85.3982 101.2271 109.7278 111.1095 109.8481 109.6023 105.7092 110.7012 152.1875 110.82 119.2284 129.9394 110.8416 118.558 86.5288 95.3107 130.4499 111.2118 126.7009 122.0873 111.5031 126.4925 121.9248 111.478 125.2966 123.2229 110.9331 124.1038 124.954 116.5294 118.2692 110.5033 106.2426 110.823 110.1176 108.8036 110.3388 109.7904 106.291 110.562 109.2259 109.7812 111.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 15 15 17 17 19 19 2 2 -1 -2 179.833 estimate D2E/DX2|estimate D2E/DX2 173.6946 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 12 12 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 13 13 14 14 12 14 12 12 13 13 11 11 11 11 11 16 26 27 16 16 26 26 27 27 16 16 17 17 27 27 16 16 17 17 26 26 13 13 13 20 20 20 13 13 19 19 14 14 17 17 18 18 15 31 15 30 26 26 26 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 26 26 27 27 28 28 28 29 29 29 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 14 14 14 14 18 18 17 19 19 17 17 17 19 19 19 19 19 19 26 26 26 26 26 26 27 27 27 27 27 27 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 28 28 29 29 32 32 32 36 36 36 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 10 12 10 12 1 11 1 11 1 5 1 5 18 18 17 19 17 19 19 20 15 18 22 14 14 14 18 22 18 22 18 22 28 31 28 31 28 31 29 30 29 30 29 30 14 17 22 14 17 22 21 24 21 24 23 25 23 25 23 25 32 32 36 36 33 34 35 37 38 39 -179.0761 -0.2833 -0.5509 178.2419 -0.125 -176.4816 178.4864 2.1298 0.5217 -179.9973 -178.2169 1.2642 0.155 179.4435 -179.3274 -0.039 178.6983 -0.8367 -0.6043 179.8606 0.8312 177.1991 -178.7464 -2.3785 173.3206 -3.0935 -2.6437 -179.0578 -173.6373 2.5932 103.0002 172.9254 -73.181 -3.2558 -0.8619 -179.7167 -89.0709 2.4669 -173.5357 -102.463 19.8033 139.1417 135.7456 5.3155 -104.4397 125.1302 16.9369 -113.4932 -45.213 135.3483 -166.6513 13.9099 77.1281 -102.3106 -32.417 148.6382 85.8982 -93.0466 -155.4916 25.5635 -1.1341 80.229 174.2508 177.5624 -101.0745 -7.0527 2.4584 -177.5236 -176.1454 3.8726 -17.6417 159.1429 -102.768 74.0166 167.2696 -15.9458 -177.2582 2.1943 -174.9231 4.011 62.2344 -178.3316 -58.4558 84.9674 -157.0136 -36.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 435 A 411 A 705 435 2001.5523504955 39 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 45 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00197 0.00224 0.00327 0.00560 0.00587 0.00850 0.00993 0.01123 0.01194 0.01429 0.01552 0.01809 0.01943 0.02096 0.02153 0.02195 0.02230 0.02262 0.02303 0.02340 0.02367 0.02494 0.02580 0.02710 0.02786 0.03164 0.03639 0.04365 0.04773 0.04939 0.04975 0.06130 0.06628 0.08482 0.10168 0.10231 0.10628 0.10642 0.11307 0.13268 0.14593 0.15579 0.15809 0.15933 0.15967 0.15997 0.15999 0.16003 0.16014 0.16023 0.16035 0.16052 0.16391 0.17918 0.19106 0.21682 0.22032 0.22133 0.22392 0.22951 0.23451 0.23553 0.24959 0.25017 0.25032 0.25148 0.25880 0.26236 0.27694 0.30441 0.30823 0.31575 0.31667 0.31880 0.33628 0.33728 0.33758 0.33791 0.33948 0.34017 0.34145 0.34219 0.34279 0.34592 0.34623 0.34818 0.34846 0.34873 0.35005 0.36071 0.37811 0.38569 0.38731 0.41442 0.42612 0.43424 0.44014 0.46992 0.47536 0.48601 0.53226 0.54657 0.58188 0.59600 0.60313 0.63254 0.99861 1.01553 1.03255 1.03548 -1.81603377e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.61268 2.06134 2.54410 2.63287 2.05918 2.63700 2.06308 2.61185 2.05963 2.06351 2.54779 2.85911 2.70775 2.70429 2.48302 4.55610 2.49655 2.07557 2.07899 2.84587 2.86566 5.76500 2.81328 2.80529 2.79793 2.11208 2.27724 2.11454 2.27765 2.51475 2.27990 2.50542 2.27489 2.67905 2.70183 2.07748 2.06982 2.07795 2.07686 2.06889 2.07613 2.16786 2.10846 2.00687 2.07707 2.08557 2.12046 2.08394 2.10006 2.09918 2.07720 2.12022 2.08576 2.17319 2.10700 2.00299 2.12508 2.13459 2.02344 2.11251 2.08953 2.07988 1.76497 1.90804 1.76495 1.91455 1.93488 1.91161 1.90919 1.87054 1.92196 2.30498 1.93869 2.06933 2.27308 1.93158 2.08015 2.11901 1.64511 2.27021 1.95026 2.20589 2.12551 1.94430 2.20865 2.13005 1.94285 2.19182 2.14850 1.93884 2.16616 2.17794 2.03571 2.04387 1.92800 1.85471 1.93591 1.92195 1.89936 1.92388 1.93871 1.84464 1.92234 1.91460 1.91196 1.93090 3.55192 4.20231 -3.12114 0.00640 0.01787 -3.13777 -0.02302 -3.11012 3.11622 0.02912 -0.00519 3.13302 -3.13244 0.00577 -0.00241 3.13573 -3.14061 -0.00247 3.13970 -0.00228 0.00149 -3.14049 0.01507 3.10247 -3.12688 -0.03948 -3.06605 0.12901 0.08904 -2.99908 -3.08264 0.04626 1.15279 3.09764 -1.97604 -0.03119 -0.04028 3.03909 0.86778 0.00378 3.09711 2.67862 -1.47878 0.60463 2.46107 0.07151 -0.83915 3.05447 0.89292 -1.49664 -0.82249 2.32595 -2.93599 0.21244 1.29581 -1.83894 -0.73163 2.43253 1.34426 -1.77477 -2.86374 0.30041 0.02579 0.97344 -3.06073 -3.04420 -2.09656 0.15246 0.34537 -2.73737 -2.87229 0.32815 0.08314 -3.03835 -0.70528 2.45642 -3.11748 0.04422 -3.05530 0.07965 -3.11592 0.00292 1.05136 3.13581 -1.05624 1.19654 -3.01119 -0.92500 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 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0.00001 0.00005 0.00000 0.00004 0.00007 -0.00008 -0.00005 -0.00009 -0.00006 0.00012 0.00020 0.00006 0.00014 0.00010 0.00018 -0.00012 -0.00009 -0.00009 -0.00006 -0.00011 -0.00008 -0.00003 0.00002 -0.00004 0.00003 0.00008 0.00003 0.00003 -0.00001 -0.00004 -0.00008 0.00001 -0.00005 -0.00003 -0.00009 0.00001 -0.00005 0.00004 -0.00004 -0.00011 -0.00014 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00032 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00021 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00011 0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00004 0.00013 -0.00000 -0.00002 0.00002 -0.00001 0.00009 -0.00007 0.00012 -0.00007 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00013 -0.00017 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00003 0.00000 0.00024 0.00027 0.00022 0.00026 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 0.00003 0.00004 0.00001 0.00021 0.00026 0.00009 0.00015 0.00007 0.00012 0.00024 0.00029 0.00024 0.00029 0.00025 0.00031 -0.00024 -0.00018 -0.00026 -0.00020 -0.00024 -0.00018 -0.00002 -0.00009 -0.00006 -0.00003 -0.00011 -0.00008 0.00033 0.00033 0.00035 0.00035 -0.00003 -0.00012 -0.00001 -0.00010 0.00001 -0.00007 0.00006 0.00000 -0.00015 -0.00021 -0.00008 -0.00008 -0.00008 -0.00019 -0.00018 -0.00019 2.61268 2.06134 2.54409 2.63287 2.05918 2.63700 2.06307 2.61184 2.05963 2.06351 2.54779 2.85907 2.70774 2.70431 2.48301 4.55578 2.49654 2.07557 2.07899 2.84587 2.86564 5.76479 2.81331 2.80530 2.79791 2.11208 2.27724 2.11454 2.27766 2.51474 2.27991 2.50542 2.27490 2.67904 2.70186 2.07748 2.06983 2.07795 2.07684 2.06889 2.07613 2.16785 2.10847 2.00686 2.07706 2.08556 2.12047 2.08393 2.10008 2.09917 2.07721 2.12021 2.08576 2.17319 2.10700 2.00299 2.12513 2.13454 2.02343 2.11250 2.08953 2.07990 1.76499 1.90794 1.76496 1.91452 1.93488 1.91164 1.90923 1.87053 1.92192 2.30512 1.93869 2.06931 2.27310 1.93157 2.08024 2.11894 1.64523 2.27014 1.95029 2.20587 2.12550 1.94434 2.20862 2.13005 1.94285 2.19181 2.14850 1.93884 2.16614 2.17796 2.03570 2.04388 1.92800 1.85471 1.93591 1.92195 1.89936 1.92388 1.93873 1.84463 1.92233 1.91460 1.91196 1.93090 3.55205 4.20214 -3.12115 0.00640 0.01789 -3.13775 -0.02305 -3.11012 3.11621 0.02914 -0.00518 3.13303 -3.13243 0.00578 -0.00242 3.13572 -3.14063 -0.00249 3.13969 -0.00228 0.00148 -3.14050 0.01510 3.10246 -3.12685 -0.03948 -3.06582 0.12928 0.08926 -2.99883 -3.08265 0.04627 1.15277 3.09764 -1.97607 -0.03120 -0.04028 3.03911 0.86779 0.00380 3.09716 2.67865 -1.47873 0.60465 2.46128 0.07177 -0.83906 3.05462 0.89299 -1.49652 -0.82225 2.32624 -2.93575 0.21274 1.29606 -1.83863 -0.73186 2.43235 1.34400 -1.77497 -2.86398 0.30023 0.02577 0.97335 -3.06079 -3.04424 -2.09666 0.15238 0.34571 -2.73703 -2.87194 0.32850 0.08310 -3.03847 -0.70529 2.45632 -3.11747 0.04414 -3.05524 0.07965 -3.11608 0.00271 1.05128 3.13574 -1.05632 1.19635 -3.01137 -0.92519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001274 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.888310e-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 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 11 11 11 13 14 14 15 15 15 15 17 18 18 19 20 20 22 22 26 26 27 27 28 29 32 32 32 36 36 36 2 6 12 3 7 4 8 5 9 10 12 12 13 14 18 17 19 16 17 26 27 19 19 20 22 21 24 23 25 28 31 29 30 32 36 33 34 35 37 38 39 1.3826 1.0908 1.3463 1.3933 1.0897 1.3954 1.0917 1.3821 1.0899 1.092 1.3482 1.513 1.4329 1.4311 1.314 2.411 1.3211 1.0983 1.1002 1.506 1.5164 3.0507 1.4887 1.4845 1.4806 1.1177 1.2051 1.119 1.2053 1.3307 1.2065 1.3258 1.2038 1.4177 1.4297 1.0994 1.0953 1.0996 1.099 1.0948 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 13 1 1 5 11 11 11 16 16 16 17 17 26 14 13 13 19 14 14 17 17 18 18 18 21 19 19 23 15 15 28 15 15 29 26 27 28 28 28 33 33 34 29 29 29 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 14 15 15 15 15 15 15 17 18 18 18 19 19 19 19 19 20 20 20 22 22 22 26 26 26 27 27 27 28 29 32 32 32 32 32 32 36 36 36 36 36 36 6 12 12 3 7 7 4 8 8 5 9 9 10 12 12 13 14 14 5 11 11 18 17 19 17 26 27 26 27 27 15 19 20 20 18 22 18 22 22 21 24 24 23 25 25 28 31 31 29 30 30 32 36 33 34 35 34 35 35 37 38 39 38 39 39 124.2091 120.8058 114.985 119.0071 119.4945 121.4934 119.401 120.3247 120.274 119.0149 121.4796 119.5052 124.5149 120.7224 114.7627 121.7581 122.3029 115.9348 121.0377 119.7215 119.1683 101.1256 109.3229 101.1241 109.6956 110.8605 109.527 109.3884 107.1742 110.1202 132.0659 111.0788 118.5641 130.238 110.6715 119.1838 121.4104 94.2576 130.0735 111.7419 126.388 121.7829 111.4003 126.5466 122.043 111.3169 125.5819 123.1 111.0876 124.1117 124.787 116.6373 117.1053 110.4663 106.267 110.9192 110.1194 108.8254 110.2303 111.08 105.6899 110.1422 109.6987 109.5472 110.6323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 15 17 19 2 -1 203.5101 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 12 12 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 13 13 14 14 12 14 12 12 13 13 11 11 11 11 11 16 26 27 16 16 26 26 27 27 16 16 17 17 27 27 16 16 17 17 26 26 13 13 13 20 20 20 13 13 19 19 14 14 17 17 18 18 15 31 15 30 26 26 26 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 26 26 27 27 28 28 28 29 29 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 14 14 14 14 18 18 17 19 19 17 17 17 19 19 19 19 19 19 26 26 26 26 26 26 27 27 27 27 27 27 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 28 28 29 29 32 32 32 36 36 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 10 12 10 12 1 11 1 11 1 5 1 5 18 18 17 19 17 19 19 20 15 18 22 14 14 14 18 22 18 22 18 22 28 31 28 31 28 31 29 30 29 30 29 30 14 17 22 14 17 22 21 24 21 24 23 25 23 25 23 25 32 32 36 36 33 34 35 37 38 -178.8283 0.3666 1.0241 -179.7809 -1.319 -178.1968 178.5464 1.6685 -0.2972 179.5086 -179.4754 0.3304 -0.138 179.6643 -179.9439 -0.1416 179.8918 -0.1307 0.0855 -179.937 0.8634 177.7582 -179.157 -2.2622 -175.672 7.3916 5.1016 -171.8348 -176.6221 2.6508 66.0498 177.4815 -113.2187 -1.7871 -2.3081 174.127 49.7199 0.2165 177.4511 153.4736 -84.7276 34.6429 141.0092 4.0973 -48.0797 175.0085 51.1607 -85.7512 -47.125 133.2672 -168.22 12.1722 74.2442 -105.3636 -41.9191 139.3737 77.0204 -101.6868 -164.0805 17.2123 1.4776 55.7737 -175.3668 -174.42 -120.1239 8.7356 19.7885 -156.8395 -164.5704 18.8017 4.7635 -174.0846 -40.4094 140.7425 -178.6185 2.5335 -175.0557 4.5636 -178.5293 0.1674 60.2385 179.6689 -60.518 68.5568 -172.5284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0242200206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9772999999999 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AuxInfo=1/0/N:3,2,4,1,5,20,22,18,19,11,13,14,12,24,25;32,36,15,26,27,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;4.3,5.3,6.1,7.1/rA:39nC3C3C3C3C3HHHHHBNN2N2CHHC3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s15;s13;s14s18;s18;s20;s19;s22;s20;s22;s15;s15;s26;s27;s27;s26;s28;s32;s32;s32;s29;s36;s36;s36;/rC:2.5163,-1.3211,1.2427;3.8981,-1.2819,1.2649;4.5995,-1.5069,.0823;3.8946,-1.7721,-1.0924;2.5135,-1.8077,-1.0519;1.8836,-1.1397,2.1125;4.4137,-1.0635,2.1998;5.6907,-1.4731,.0736;4.4086,-1.9478,-2.0373;1.8741,-2.0046,-1.9149;.3396,-1.5891,.0976;1.8525,-1.5927,.1033;-.4111,-1.9605,-1.0651;-.4286,-1.2013,1.241;-.1126,2.0292,1.0376;-.3582,2.9149,1.6389;-.0704,1.1411,1.6855;-1.6399,-1.7439,-.6534;-1.6579,-1.2965,.7664;-2.7505,-1.886,-1.6281;-2.4492,-2.4996,-2.5124;-2.8022,-1.0284,1.6669;-2.4573,-.6802,2.6728;-3.8378,-1.3719,-1.553;-3.97,-1.1718,1.4056;1.2115,2.2038,.3418;-1.2095,1.7883,.0186;1.2938,3.3926,-.2505;-2.408,1.9692,.556;-1.0111,1.4527,-1.1203;2.0977,1.3861,.3038;2.4519,3.6349,-1.0315;2.5238,2.9038,-1.8493;2.3415,4.6458,-1.4384;3.361,3.5698,-.4163;-3.5407,1.743,-.2866;-3.6426,.677,-.5342;-4.4102,2.0724,.2914;-3.4467,2.3279,-1.2119; 0.3302849 0.1992918 0.1501536 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= 432 431 431 431 432 MxSgAt= 39 MxSgA2= 39. 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= 431 430 431 431 431 MxSgAt= 39 MxSgA2= 39. 1 0.7617 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 37 38 39 C C C C C H H H H H B N N N C H H C C C H C H O O C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 11 14 14 14 13 1 1 13 13 13 1 13 1 17 17 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.01492 -0.01088 0.01454 -0.01077 0.01435 -0.00110 0.00052 -0.00115 0.00051 -0.00107 0.03897 -0.03676 -0.00889 -0.00916 0.00023 -0.00000 0.00003 0.03279 0.03070 -0.02079 -0.00014 -0.01971 0.00000 0.02929 0.02655 0.00008 -0.00002 0.00002 0.00002 0.00002 0.00197 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 16.77098 -12.23289 16.34371 -12.10847 16.12727 -4.90457 2.31286 -5.16039 2.28988 -4.77408 55.89764 -11.87718 -2.87295 -2.95810 0.26310 -0.00515 0.13754 36.86056 34.50936 -23.37655 -0.64680 -22.15673 0.00846 -17.75303 -16.09479 0.09290 -0.02402 -0.01191 -0.01140 -0.01275 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NGot= 1572864000 LenX= 1572474848 LenY= 1572285182 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. 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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)|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) 0 2-A -1181.7456109 0.760812 0. 0.750106 4.737E-9 3.98E-6 -5.5935543,5.7210999,-0.1275456,6.6587744,5.1207955,5.5505338 C01[X(C14H15B1N3O6)] -4.4864387 -1.1838212 -0.4334576 -0.000001988 -0.000000608 0.000005163 0.000000202 -0.000001087 -0.000000384 -0.000004101 0.000002925 -0.000001643 0.000001381 0.000001355 0.000000415 -0.000001794 0.000000572 -0.000000988 0.000001956 0.000001204 -0.000000417 0.000000205 0.000001589 -0.000001075 0.000000113 0.000000161 -0.000000429 -0.000000973 0.000000733 -0.000000522 -0.000001198 0.000000777 0.000001134 -0.000003509 -0.000012682 0.000007959 0.000006186 0.000007723 -0.000003850 0.000006001 0.000008275 -0.000005105 -0.000005256 0.000000295 0.000001280 0.000003946 0.000004195 -0.000000536 -0.000001014 -0.000000896 -0.000000954 0.000004437 -0.000000517 0.000002989 -0.000003339 -0.000006615 0.000002768 -0.000007850 0.000014882 -0.000012143 0.000001849 -0.000003173 0.000004989 0.000000661 -0.000000581 -0.000002394 -0.000006258 -0.000009205 -0.000001700 0.000001016 0.000000188 0.000000797 -0.000001194 -0.000002189 -0.000001203 0.000008408 0.000000902 0.000005357 -0.000002392 0.000000168 0.000003101 -0.000002207 0.000007099 0.000000927 0.000000572 0.000002359 -0.000001810 -0.000006324 -0.000001150 -0.000006436 -0.000001514 -0.000008036 -0.000000480 0.000004007 -0.000004492 -0.000001848 0.000001555 -0.000000977 0.000000864 -0.000000752 0.000000199 -0.000001122 0.000000337 0.000000478 0.000000149 -0.000000076 0.000000769 0.000000199 0.000008187 -0.000004687 0.000004129 -0.000000678 0.000001886 0.000005179 0.000001139 -0.000001453 -0.000000618 0.000000255 -0.000000386 -0.000001745 316.9772999999999 AuxInfo=1/0/N:3,2,4,1,5,20,22,18,19,11,13,14,12,24,25;32,36,15,26,27,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;4.3,5.3,6.1,7.1/rA:39nC3C3C3C3C3HHHHHBNN2N2CHHC3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s15;s13;s14s18;s18;s20;s19;s22;s20;s22;s15;s15;s26;s27;s27;s26;s28;s32;s32;s32;s29;s36;s36;s36;/rC:-3.1129,-.7599,-3.7773;-4.4019,-1.2331,-3.939;-4.7744,-2.4118,-3.2963;-3.8401,-3.0892,-2.512;-2.5633,-2.5731,-2.3945;-2.737,.161,-4.225;-5.1062,-.6722,-4.5527;-5.789,-2.8006,-3.4026;-4.0965,-4.011,-1.99;-1.7643,-3.027,-1.8047;-.8282,-.8729,-2.8346;-2.2199,-1.4339,-3.0285;.1841,-1.5959,-2.1235;-.4458,.413,-3.3327;-1.8544,2.3041,-1.0929;-2.042,3.3733,-.9254;-1.6823,2.1212,-2.164;1.1705,-.7279,-2.1343;.7964,.4983,-2.8911;2.4017,-1.043,-1.3671;2.4871,-2.1365,-1.1522;1.6071,1.6868,-3.2412;1.0019,2.4433,-3.801;3.2067,-.2493,-.9496;2.7752,1.856,-2.9972;-3.0217,1.4753,-.6254;-.5934,1.8897,-.3595;-3.4245,1.8475,.5871;.3572,2.8044,-.491;-.4709,.8531,.2401;-3.5395,.5792,-1.2455;-4.4492,1.0698,1.183;-4.1217,.0268,1.2995;-4.6416,1.5161,2.1646;-5.3626,1.0887,.5711;1.6172,2.5277,.1256;2.1311,1.6983,-.3802;2.2057,3.445,.0212;1.473,2.2788,1.1859; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 111 C1[X(C14H15BN3O6)] 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 0 0 0 316.9772999999999 AuxInfo=1/0/N:3,2,4,1,5,20,22,18,19,11,13,14,12,24,25;32,36,15,26,27,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;4.3,5.3,6.1,7.1/rA:39nC3C3C3C3C3HHHHHBNN2N2CHHC3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s15;s13;s14s18;s18;s20;s19;s22;s20;s22;s15;s15;s26;s27;s27;s26;s28;s32;s32;s32;s29;s36;s36;s36;/rC:-3.1129,-.7599,-3.7773;-4.4019,-1.2331,-3.939;-4.7744,-2.4118,-3.2963;-3.8401,-3.0892,-2.512;-2.5633,-2.5731,-2.3945;-2.737,.161,-4.225;-5.1062,-.6722,-4.5527;-5.789,-2.8006,-3.4026;-4.0965,-4.011,-1.99;-1.7643,-3.027,-1.8047;-.8282,-.8729,-2.8346;-2.2199,-1.4339,-3.0285;.1841,-1.5959,-2.1235;-.4458,.413,-3.3327;-1.8544,2.3041,-1.0929;-2.042,3.3733,-.9254;-1.6823,2.1212,-2.164;1.1705,-.7279,-2.1343;.7964,.4983,-2.8911;2.4017,-1.043,-1.3671;2.4871,-2.1365,-1.1522;1.6071,1.6868,-3.2412;1.0019,2.4433,-3.801;3.2067,-.2493,-.9496;2.7752,1.856,-2.9972;-3.0217,1.4753,-.6254;-.5934,1.8897,-.3595;-3.4245,1.8475,.5871;.3572,2.8044,-.491;-.4709,.8531,.2401;-3.5395,.5792,-1.2455;-4.4492,1.0698,1.183;-4.1217,.0268,1.2995;-4.6416,1.5161,2.1646;-5.3626,1.0887,.5711;1.6172,2.5277,.1256;2.1311,1.6983,-.3802;2.2057,3.445,.0212;1.473,2.2788,1.1859; 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 37 38 39 12 12 12 12 12 1 1 1 1 1 11 14 14 14 12 1 1 12 12 12 1 12 1 16 16 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 3 2 2 2 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_2COOMe_2.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 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 11 11 11 13 14 14 15 15 15 15 17 18 18 19 20 20 22 22 26 26 27 27 28 29 32 32 32 36 36 36 2 6 12 3 7 4 8 5 9 10 12 12 13 14 18 17 19 16 17 26 27 19 19 20 22 21 24 23 25 28 31 29 30 32 36 33 34 35 37 38 39 1.3826 1.0908 1.3463 1.3933 1.0897 1.3954 1.0917 1.3821 1.0899 1.092 1.3482 1.513 1.4329 1.4311 1.314 2.411 1.3211 1.0983 1.1002 1.506 1.5164 3.0507 1.4887 1.4845 1.4806 1.1177 1.2051 1.119 1.2053 1.3307 1.2065 1.3258 1.2038 1.4177 1.4297 1.0994 1.0953 1.0996 1.099 1.0948 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 13 1 1 5 11 11 11 16 16 16 17 17 26 14 13 13 19 14 14 17 17 18 18 18 21 19 19 23 15 15 28 15 15 29 26 27 28 28 28 33 33 34 29 29 29 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 14 14 15 15 15 15 15 15 17 18 18 18 19 19 19 19 19 20 20 20 22 22 22 26 26 26 27 27 27 28 29 32 32 32 32 32 32 36 36 36 36 36 36 6 12 12 3 7 7 4 8 8 5 9 9 10 12 12 13 14 14 5 11 11 18 17 19 17 26 27 26 27 27 15 19 20 20 18 22 18 22 22 21 24 24 23 25 25 28 31 31 29 30 30 32 36 33 34 35 34 35 35 37 38 39 38 39 39 124.2091 120.8058 114.985 119.0071 119.4945 121.4934 119.401 120.3247 120.274 119.0149 121.4796 119.5052 124.5149 120.7224 114.7627 121.7581 122.3029 115.9348 121.0377 119.7215 119.1683 101.1256 109.3229 101.1241 109.6956 110.8605 109.527 109.3884 107.1742 110.1202 132.0659 111.0788 118.5641 130.238 110.6715 119.1838 121.4104 94.2576 130.0735 111.7419 126.388 121.7829 111.4003 126.5466 122.043 111.3169 125.5819 123.1 111.0876 124.1117 124.787 116.6373 117.1053 110.4663 106.267 110.9192 110.1194 108.8254 110.2303 111.08 105.6899 110.1422 109.6987 109.5472 110.6323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 15 15 17 17 19 19 2 2 -1 -2 203.5101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 240.7747 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 12 12 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 13 13 14 14 12 14 12 12 13 13 11 11 11 11 11 16 26 27 16 16 26 26 27 27 16 16 17 17 27 27 16 16 17 17 26 26 13 13 13 20 20 20 13 13 19 19 14 14 17 17 18 18 15 31 15 30 26 26 26 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 26 26 27 27 28 28 28 29 29 29 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 13 13 14 14 14 14 18 18 17 19 19 17 17 17 19 19 19 19 19 19 26 26 26 26 26 26 27 27 27 27 27 27 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 28 28 29 29 32 32 32 36 36 36 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 10 12 10 12 1 11 1 11 1 5 1 5 18 18 17 19 17 19 19 20 15 18 22 14 14 14 18 22 18 22 18 22 28 31 28 31 28 31 29 30 29 30 29 30 14 17 22 14 17 22 21 24 21 24 23 25 23 25 23 25 32 32 36 36 33 34 35 37 38 39 -178.8283 0.3666 1.0241 -179.7809 -1.319 -178.1968 178.5464 1.6685 -0.2972 179.5086 -179.4754 0.3304 -0.138 179.6643 -179.9439 -0.1416 179.8918 -0.1307 0.0855 -179.937 0.8634 177.7582 -179.157 -2.2622 -175.672 7.3916 5.1016 -171.8348 -176.6221 2.6508 66.0498 177.4815 -113.2187 -1.7871 -2.3081 174.127 49.7199 0.2165 177.4511 153.4736 -84.7276 34.6429 141.0092 4.0973 -48.0797 175.0085 51.1607 -85.7512 -47.125 133.2672 -168.22 12.1722 74.2442 -105.3636 -41.9191 139.3737 77.0204 -101.6868 -164.0805 17.2123 1.4776 55.7737 -175.3668 -174.42 -120.1239 8.7356 19.7885 -156.8395 -164.5704 18.8017 4.7635 -174.0846 -40.4094 140.7425 -178.6185 2.5335 -175.0557 4.5636 -178.5293 0.1674 60.2385 179.6689 -60.518 68.5568 -172.5284 -52.9986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00162 0.00198 0.00260 0.00275 0.00282 0.00392 0.00468 0.00705 0.00799 0.01020 0.01501 0.01555 0.01757 0.01780 0.01849 0.02020 0.02123 0.02257 0.02378 0.02507 0.02595 0.02740 0.03081 0.03131 0.03143 0.03255 0.03332 0.03508 0.04228 0.04854 0.05103 0.05453 0.06863 0.07478 0.08083 0.08180 0.08224 0.08444 0.08579 0.10727 0.11161 0.11225 0.11371 0.12149 0.12632 0.13157 0.13384 0.13463 0.13682 0.13925 0.16504 0.17279 0.17549 0.18770 0.18994 0.19113 0.19162 0.19320 0.19631 0.19706 0.20660 0.20791 0.21127 0.21685 0.22180 0.23046 0.23916 0.25701 0.26606 0.27441 0.28504 0.29086 0.29969 0.30167 0.30587 0.30727 0.31034 0.33078 0.34583 0.34661 0.34837 0.35043 0.35279 0.35695 0.35777 0.36162 0.36718 0.36896 0.36988 0.37149 0.37183 0.37212 0.37281 0.37810 0.40240 0.40916 0.43190 0.44993 0.45285 0.49438 0.50520 0.51245 0.51840 0.52458 0.56033 0.62294 0.90358 0.91904 0.92773 0.93767 Angle between quadratic step and forces= 72.54 degrees. 1 2 0.00040561 0.00000012 0.00000011 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 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.61268 2.06134 2.54410 2.63287 2.05918 2.63700 2.06308 2.61185 2.05963 2.06351 2.54779 2.85911 2.70775 2.70429 2.48302 4.55610 2.49655 2.07557 2.07899 2.84587 2.86566 5.76500 2.81328 2.80529 2.79793 2.11208 2.27724 2.11454 2.27765 2.51475 2.27990 2.50542 2.27489 2.67905 2.70183 2.07748 2.06982 2.07795 2.07686 2.06889 2.07613 2.16786 2.10846 2.00687 2.07707 2.08557 2.12046 2.08394 2.10006 2.09918 2.07720 2.12022 2.08576 2.17319 2.10700 2.00299 2.12508 2.13459 2.02344 2.11251 2.08953 2.07988 1.76497 1.90804 1.76495 1.91455 1.93488 1.91161 1.90919 1.87054 1.92196 2.30498 1.93869 2.06933 2.27308 1.93158 2.08015 2.11901 1.64511 2.27021 1.95026 2.20589 2.12551 1.94430 2.20865 2.13005 1.94285 2.19182 2.14850 1.93884 2.16616 2.17794 2.03571 2.04387 1.92800 1.85471 1.93591 1.92195 1.89936 1.92388 1.93871 1.84464 1.92234 1.91460 1.91196 1.93090 3.55192 4.20231 -3.12114 0.00640 0.01787 -3.13777 -0.02302 -3.11012 3.11622 0.02912 -0.00519 3.13302 -3.13244 0.00577 -0.00241 3.13573 -3.14061 -0.00247 3.13970 -0.00228 0.00149 -3.14049 0.01507 3.10247 -3.12688 -0.03948 -3.06605 0.12901 0.08904 -2.99908 -3.08264 0.04626 1.15279 3.09764 -1.97604 -0.03119 -0.04028 3.03909 0.86778 0.00378 3.09711 2.67862 -1.47878 0.60463 2.46107 0.07151 -0.83915 3.05447 0.89292 -1.49664 -0.82249 2.32595 -2.93599 0.21244 1.29581 -1.83894 -0.73163 2.43253 1.34426 -1.77477 -2.86374 0.30041 0.02579 0.97344 -3.06073 -3.04420 -2.09656 0.15246 0.34537 -2.73737 -2.87229 0.32815 0.08314 -3.03835 -0.70528 2.45642 -3.11748 0.04422 -3.05530 0.07965 -3.11592 0.00292 1.05136 3.13581 -1.05624 1.19654 -3.01119 -0.92500 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 -0.00041 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00055 0.00003 0.00003 -0.00004 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00006 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00004 0.00003 -0.00004 -0.00007 0.00022 -0.00001 -0.00004 0.00005 -0.00001 0.00010 -0.00003 0.00006 -0.00009 -0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00009 -0.00023 0.00001 0.00003 0.00004 0.00005 -0.00006 0.00004 -0.00003 0.00006 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00005 -0.00004 0.00026 0.00035 0.00023 0.00033 0.00001 0.00003 0.00010 -0.00001 0.00008 -0.00003 -0.00001 0.00005 -0.00012 0.00002 0.00003 0.00025 0.00031 0.00022 0.00028 0.00038 0.00011 0.00021 0.00014 0.00024 0.00045 0.00053 0.00040 0.00047 0.00047 0.00055 -0.00035 -0.00031 -0.00033 -0.00029 -0.00036 -0.00032 -0.00001 0.00003 -0.00003 -0.00008 -0.00004 -0.00010 0.00034 0.00034 0.00042 0.00041 -0.00014 -0.00020 -0.00019 -0.00024 -0.00012 -0.00018 0.00010 0.00002 -0.00005 -0.00009 -0.00036 -0.00034 -0.00036 -0.00054 -0.00056 -0.00057 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 -0.00041 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00055 0.00003 0.00003 -0.00004 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00006 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00004 0.00003 -0.00004 -0.00007 0.00022 -0.00001 -0.00004 0.00005 -0.00001 0.00010 -0.00003 0.00006 -0.00009 -0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00009 -0.00023 0.00001 0.00003 0.00004 0.00005 -0.00006 0.00004 -0.00003 0.00006 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00005 -0.00004 0.00026 0.00035 0.00023 0.00033 0.00001 0.00003 0.00010 -0.00001 0.00008 -0.00003 -0.00001 0.00005 -0.00012 0.00002 0.00003 0.00025 0.00031 0.00022 0.00028 0.00038 0.00011 0.00021 0.00014 0.00024 0.00045 0.00053 0.00040 0.00047 0.00047 0.00055 -0.00035 -0.00031 -0.00033 -0.00029 -0.00036 -0.00032 -0.00001 0.00003 -0.00003 -0.00008 -0.00004 -0.00010 0.00034 0.00034 0.00042 0.00041 -0.00014 -0.00020 -0.00019 -0.00024 -0.00012 -0.00018 0.00010 0.00002 -0.00005 -0.00009 -0.00036 -0.00034 -0.00036 -0.00054 -0.00056 -0.00057 2.61268 2.06135 2.54409 2.63287 2.05918 2.63700 2.06307 2.61185 2.05963 2.06351 2.54778 2.85907 2.70774 2.70431 2.48301 4.55569 2.49655 2.07556 2.07899 2.84587 2.86565 5.76444 2.81332 2.80531 2.79789 2.11208 2.27723 2.11454 2.27766 2.51474 2.27990 2.50541 2.27489 2.67905 2.70186 2.07748 2.06983 2.07795 2.07684 2.06889 2.07613 2.16787 2.10847 2.00684 2.07706 2.08557 2.12047 2.08393 2.10008 2.09917 2.07721 2.12022 2.08576 2.17318 2.10700 2.00300 2.12514 2.13453 2.02344 2.11250 2.08952 2.07990 1.76499 1.90802 1.76495 1.91457 1.93491 1.91165 1.90922 1.87050 1.92189 2.30520 1.93868 2.06930 2.27313 1.93157 2.08025 2.11898 1.64517 2.27012 1.95026 2.20589 2.12551 1.94434 2.20862 2.13004 1.94285 2.19182 2.14850 1.93884 2.16615 2.17795 2.03569 2.04387 1.92801 1.85471 1.93590 1.92196 1.89935 1.92387 1.93873 1.84463 1.92232 1.91459 1.91198 1.93090 3.55201 4.20208 -3.12113 0.00643 0.01791 -3.13772 -0.02308 -3.11008 3.11619 0.02918 -0.00519 3.13303 -3.13245 0.00576 -0.00243 3.13571 -3.14065 -0.00250 3.13969 -0.00228 0.00148 -3.14049 0.01510 3.10240 -3.12683 -0.03953 -3.06580 0.12936 0.08927 -2.99875 -3.08263 0.04630 1.15289 3.09762 -1.97596 -0.03122 -0.04030 3.03914 0.86766 0.00380 3.09714 2.67886 -1.47847 0.60485 2.46135 0.07189 -0.83904 3.05468 0.89306 -1.49640 -0.82203 2.32648 -2.93559 0.21292 1.29628 -1.83839 -0.73198 2.43222 1.34393 -1.77506 -2.86411 0.30009 0.02578 0.97347 -3.06075 -3.04428 -2.09660 0.15237 0.34572 -2.73703 -2.87187 0.32856 0.08300 -3.03855 -0.70547 2.45618 -3.11760 0.04404 -3.05520 0.07967 -3.11597 0.00283 1.05100 3.13547 -1.05660 1.19600 -3.01175 -0.92556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.002277 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.378331e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 435 A 411 A 411 705 435 87 86 2107.6856000590 39 39 39 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 -0.0310623030 0.000000 1.382571 0.000000 2.391825 1.393254 0.000000 2.748751 2.407760 1.395441 0.000000 2.345619 2.749807 2.393429 1.382130 0.000000 1.090814 2.190242 3.410728 3.836086 3.294932 0.000000 2.140642 1.089669 2.171344 3.407331 3.838990 2.532762 0.000000 3.386234 2.160787 1.091732 2.162218 3.387261 4.331571 2.513752 0.000000 3.838190 3.407142 2.173378 1.089908 2.140558 4.924391 4.328349 2.515004 0.000000 3.293922 3.838025 3.415364 2.193852 1.091962 4.119237 4.926015 4.336306 2.538109 0.000000 2.474119 3.757731 4.260798 3.753362 2.468837 2.577935 4.614511 5.352463 4.609060 2.564664 0.000000 1.346279 2.372857 2.748438 2.373180 1.348231 2.059832 3.351792 3.840171 3.352897 2.059956 1.512974 0.000000 3.782069 4.945577 5.160285 4.309870 2.928605 4.004489 5.894220 6.226247 4.916783 2.438474 1.432880 2.573776 0.000000 2.947362 4.327576 5.168979 4.945772 3.779057 2.471729 4.938210 6.235607 5.890937 3.988419 1.431051 2.578968 2.427888 0.000000 4.263602 5.205906 5.968385 5.919873 5.097508 3.896444 5.603844 6.846471 6.761132 5.379241 3.765699 4.225274 4.519780 3.252288 0.000000 5.134584 5.989124 6.823145 6.893104 6.147396 4.657206 6.238052 7.635072 7.738408 6.466437 4.811319 5.250129 5.575323 4.135956 1.098343 0.000000 3.598643 4.668799 5.602812 5.650275 4.781860 3.033583 5.023164 6.528658 6.592633 5.161429 3.184973 3.697981 4.159602 2.410983 1.100154 1.797548 0.000000 4.587797 5.879060 6.287149 5.551962 4.172991 4.519939 6.726744 7.371572 6.208178 3.742686 2.122786 3.576672 1.313959 2.313058 4.407734 5.348022 4.031998 0.000000 4.201337 5.578357 6.298225 5.874638 4.579106 3.791859 6.242783 7.383291 6.714709 4.490637 2.126682 3.584741 2.312972 1.321118 3.677196 4.492896 3.050704 1.488726 0.000000 6.024929 7.275923 7.555954 6.667621 5.296030 6.001962 8.164213 8.620944 7.171060 4.634994 3.551712 4.926637 2.407384 3.753895 5.421564 6.280540 5.227491 1.484493 2.697256 0.000000 6.336083 7.485995 7.576489 6.541379 5.219244 6.481666 8.447850 8.602335 6.896388 4.392388 3.926620 5.115624 2.557235 4.456054 6.210627 7.135966 6.044506 2.163814 3.581119 1.117665 0.000000 5.343406 6.717156 7.584556 7.281049 6.021291 4.708188 7.235578 8.652488 8.158549 5.970760 3.556374 4.942623 3.748329 2.417667 4.120541 4.639307 3.488501 2.691929 1.480599 3.405196 4.444733 0.000000 5.214678 6.537264 7.562621 7.464297 6.313000 4.400918 6.897883 8.589208 8.422156 6.446891 3.909032 5.099958 4.449517 2.537176 3.938575 4.289457 3.160533 3.586528 2.157147 4.476398 5.495179 1.118965 0.000000 6.942136 8.233699 8.595434 7.756436 6.385941 6.798812 9.070020 9.666907 8.280671 5.758219 4.496899 5.930607 3.510996 4.411140 5.670613 6.377507 5.567468 2.403839 3.183965 1.205064 2.029813 3.399777 4.499127 0.000000 6.490101 7.870199 8.677619 8.273619 6.962773 5.896195 8.421917 9.756790 9.091614 6.772983 4.523027 5.981244 4.403703 3.545360 5.026073 5.458962 4.542541 3.161675 2.402117 3.346780 4.407590 1.205278 2.033682 2.968350 0.000000 3.865127 4.496673 5.031471 5.006385 4.441831 3.842643 4.937710 5.801258 5.754747 4.821082 3.899522 3.857612 4.685511 3.884994 1.505969 2.156921 2.139696 4.970441 4.545983 6.025364 6.608281 5.320990 5.216437 6.470859 6.274934 0.000000 5.004915 6.088355 6.678954 6.321654 5.285690 4.746060 6.671660 7.632395 7.053274 5.256783 3.716607 4.562321 3.983205 3.322937 1.516442 2.149277 2.120181 3.621212 3.205700 4.311264 5.131145 3.631466 3.833473 4.400552 4.278605 2.477638 0.000000 5.093498 5.561505 5.919867 5.843620 5.401253 5.145238 5.966127 6.566085 6.435437 5.677819 5.084238 5.029001 5.676843 5.127871 2.344330 2.554844 3.267789 5.928947 5.633317 6.791031 7.337855 6.324453 6.261303 7.122537 7.161285 1.330746 2.985413 0.000000 5.962065 7.130152 7.836652 7.512449 6.408682 5.523130 7.644206 8.813094 8.278493 6.342922 4.518916 5.571685 4.696614 3.799848 2.346084 2.503698 2.724982 3.979849 3.357318 4.444121 5.420919 3.221028 3.391531 4.201819 3.609359 3.633417 1.325810 4.047157 0.000000 5.071552 6.104767 6.456419 5.870786 4.801847 5.054776 6.839781 7.409477 6.463534 4.572612 3.544037 4.355697 3.466005 3.599813 2.407552 3.190289 2.975721 3.291096 3.396497 3.798701 4.430129 4.139138 4.585702 4.019409 4.692910 2.764475 1.203818 3.135699 2.242345 0.000000 2.895777 3.359024 3.831112 3.892562 3.494396 3.113946 3.867622 4.597499 4.683487 4.058246 3.461985 2.995530 4.400867 3.735654 2.416176 3.186201 2.582693 4.968165 4.638410 6.159885 6.610891 5.630011 5.534443 6.803303 6.676411 1.206471 3.343855 2.231591 4.550298 3.420189 0.000000 5.453274 5.616041 5.682577 5.596535 5.442994 5.744933 6.030303 6.148413 6.000566 5.737491 5.746913 5.382821 6.285436 6.070412 3.665483 3.942861 4.468002 6.768817 6.666427 7.609291 7.990341 7.525474 7.512763 8.056076 8.383579 2.339316 4.233007 1.417690 5.377060 4.094188 2.639255 0.000000 5.235518 5.395114 5.243526 4.931155 4.778520 5.697005 5.975462 5.734470 5.208212 4.951700 5.361704 4.947931 5.735045 5.926106 4.006248 4.524869 4.725735 6.353585 6.478545 7.128117 7.373422 7.496180 7.622762 7.670734 8.329190 2.648259 4.321047 2.075655 5.566138 3.890135 2.668528 1.099357 0.000000 6.543937 6.698393 6.728116 6.612232 6.467358 6.803722 7.079984 7.137512 6.935898 6.683867 6.726180 6.444763 7.166610 7.002952 4.358890 4.444649 5.278201 7.569433 7.494516 8.284311 8.669558 8.264238 8.264212 8.626161 9.042611 3.226375 4.785205 2.019768 5.805166 4.640873 3.704147 1.095304 1.799074 0.000000 5.233215 5.162710 5.249357 5.410895 5.480819 5.545856 5.423945 5.576574 5.845379 5.960761 6.000585 5.403369 6.725591 6.314297 4.068516 4.299450 4.700051 7.300666 7.090005 8.281554 8.659601 7.966634 7.839437 8.805379 8.918803 2.657187 4.924644 2.081390 6.065299 4.908454 2.623520 1.099603 1.788260 1.800490 0.000000 6.958038 8.178799 8.772736 8.263655 7.060154 6.594512 8.793729 9.782178 8.937399 6.783454 5.128988 6.353351 4.910827 4.548294 3.686029 3.899867 4.036584 3.988146 3.727220 3.948852 4.913674 3.470187 3.975393 3.375574 3.397623 4.815660 2.351446 5.108257 1.429747 2.679155 5.680458 6.328077 6.369272 6.659834 7.140471 0.000000 6.714297 7.996036 8.548826 7.944739 6.658781 6.390895 8.683720 9.597023 8.600611 6.287399 4.625156 5.979485 4.204915 4.124180 4.093814 4.529594 4.231154 3.144147 3.086345 2.926049 3.927871 2.908552 3.678578 2.296599 2.699677 5.163401 2.731328 5.641127 2.093408 2.805301 5.844332 6.792531 6.686755 7.237294 7.578342 1.099025 0.000000 7.771527 9.012576 9.696894 9.255464 8.049618 7.296886 9.556956 10.707246 9.967678 7.809047 6.000317 7.258724 5.839250 5.241289 4.362037 4.352443 4.652304 4.809399 4.376064 4.701870 5.710402 3.753992 4.130560 3.948714 3.458284 5.623443 3.224746 5.879739 2.022226 3.732335 6.544003 7.160919 7.304386 7.429682 7.945640 1.094809 1.793771 0.000000 7.409274 8.550517 9.006807 8.409433 7.256198 7.175436 9.215522 9.979578 8.981537 6.897500 5.602959 6.721769 5.256138 5.251680 4.033006 4.243843 4.604600 4.489472 4.499955 4.291241 5.098058 4.468488 5.011806 3.736004 4.401445 4.912062 2.609584 4.952765 2.081582 2.589655 5.824522 6.044328 6.032016 6.239221 6.965585 1.098640 1.795228 1.803684 0.000000 C14H15BN3O6(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 0 0 0 316.9772999999999 AuxInfo=1/0/N:3,2,4,1,5,20,22,18,19,11,13,14,12,24,25;32,36,15,26,27,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;4.3,5.3,6.1,7.1/rA:39nC3C3C3C3C3HHHHHBNN2N2CHHC3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s15;s13;s14s18;s18;s20;s19;s22;s20;s22;s15;s15;s26;s27;s27;s26;s28;s32;s32;s32;s29;s36;s36;s36;/rC:2.5163,-1.3211,1.2427;3.8981,-1.2819,1.2649;4.5995,-1.5069,.0823;3.8946,-1.7721,-1.0924;2.5135,-1.8077,-1.0519;1.8836,-1.1397,2.1125;4.4137,-1.0635,2.1998;5.6907,-1.4731,.0736;4.4086,-1.9478,-2.0373;1.8741,-2.0046,-1.9149;.3396,-1.5891,.0976;1.8525,-1.5927,.1033;-.4111,-1.9605,-1.0651;-.4286,-1.2013,1.241;-.1126,2.0292,1.0376;-.3582,2.9149,1.6389;-.0704,1.1411,1.6855;-1.6399,-1.7439,-.6534;-1.6579,-1.2965,.7664;-2.7505,-1.886,-1.6281;-2.4492,-2.4996,-2.5124;-2.8022,-1.0284,1.6669;-2.4573,-.6802,2.6728;-3.8378,-1.3719,-1.553;-3.97,-1.1718,1.4056;1.2115,2.2038,.3418;-1.2095,1.7883,.0186;1.2938,3.3926,-.2505;-2.408,1.9692,.556;-1.0111,1.4527,-1.1203;2.0977,1.3861,.3038;2.4519,3.6349,-1.0315;2.5238,2.9038,-1.8493;2.3415,4.6458,-1.4384;3.361,3.5698,-.4163;-3.5407,1.743,-.2866;-3.6426,.677,-.5342;-4.4102,2.0724,.2914;-3.4467,2.3279,-1.2119; 0.3302849 0.1992918 0.1501536 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= 431 430 431 431 431 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1181.74561090227 -1181.74561090 1 0.7608 1.171079030753e+03 -6.974383216306e+03 2.513904036894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572474848 LenY= 1572285182 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. 0.7608 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11791 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.61D-14 1.00D-09 XBig12= 3.21D+02 9.70D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.61D-14 1.00D-09 XBig12= 5.39D+01 2.18D+00. 117 vectors produced by pass 2 Test12= 5.61D-14 1.00D-09 XBig12= 2.65D+00 4.09D-01. 117 vectors produced by pass 3 Test12= 5.61D-14 1.00D-09 XBig12= 6.82D-02 5.23D-02. 117 vectors produced by pass 4 Test12= 5.61D-14 1.00D-09 XBig12= 1.04D-03 4.72D-03. 117 vectors produced by pass 5 Test12= 5.61D-14 1.00D-09 XBig12= 1.18D-05 4.18D-04. 117 vectors produced by pass 6 Test12= 5.61D-14 1.00D-09 XBig12= 1.23D-07 3.13D-05. 92 vectors produced by pass 7 Test12= 5.61D-14 1.00D-09 XBig12= 1.26D-09 2.22D-06. 26 vectors produced by pass 8 Test12= 5.61D-14 1.00D-09 XBig12= 9.68D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 5.61D-14 1.00D-09 XBig12= 9.21D-14 2.05D-08. 1 vectors produced by pass 10 Test12= 5.61D-14 1.00D-09 XBig12= 1.05D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 941 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.57 Bohr**3. 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Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C14H15BN3O6)] 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 0 0 0 316.9772999999999 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chk=4_adduct_2COOMe_2.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 37 38 39 12 12 12 12 12 1 1 1 1 1 11 14 14 14 12 1 1 12 12 12 1 12 1 16 16 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 3 2 2 2 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_2COOMe_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 954 A 954 1479 1089 87 86 2107.6856000590 39 39 39 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 -0.0310623030 0.000000 1.382571 0.000000 2.391825 1.393254 0.000000 2.748751 2.407760 1.395441 0.000000 2.345619 2.749807 2.393429 1.382130 0.000000 1.090814 2.190242 3.410728 3.836086 3.294932 0.000000 2.140642 1.089669 2.171344 3.407331 3.838990 2.532762 0.000000 3.386234 2.160787 1.091732 2.162218 3.387261 4.331571 2.513752 0.000000 3.838190 3.407142 2.173378 1.089908 2.140558 4.924391 4.328349 2.515004 0.000000 3.293922 3.838025 3.415364 2.193852 1.091962 4.119237 4.926015 4.336306 2.538109 0.000000 2.474119 3.757731 4.260798 3.753362 2.468837 2.577935 4.614511 5.352463 4.609060 2.564664 0.000000 1.346279 2.372857 2.748438 2.373180 1.348231 2.059832 3.351792 3.840171 3.352897 2.059956 1.512974 0.000000 3.782069 4.945577 5.160285 4.309870 2.928605 4.004489 5.894220 6.226247 4.916783 2.438474 1.432880 2.573776 0.000000 2.947362 4.327576 5.168979 4.945772 3.779057 2.471729 4.938210 6.235607 5.890937 3.988419 1.431051 2.578968 2.427888 0.000000 4.263602 5.205906 5.968385 5.919873 5.097508 3.896444 5.603844 6.846471 6.761132 5.379241 3.765699 4.225274 4.519780 3.252288 0.000000 5.134584 5.989124 6.823145 6.893104 6.147396 4.657206 6.238052 7.635072 7.738408 6.466437 4.811319 5.250129 5.575323 4.135956 1.098343 0.000000 3.598643 4.668799 5.602812 5.650275 4.781860 3.033583 5.023164 6.528658 6.592633 5.161429 3.184973 3.697981 4.159602 2.410983 1.100154 1.797548 0.000000 4.587797 5.879060 6.287149 5.551962 4.172991 4.519939 6.726744 7.371572 6.208178 3.742686 2.122786 3.576672 1.313959 2.313058 4.407734 5.348022 4.031998 0.000000 4.201337 5.578357 6.298225 5.874638 4.579106 3.791859 6.242783 7.383291 6.714709 4.490637 2.126682 3.584741 2.312972 1.321118 3.677196 4.492896 3.050704 1.488726 0.000000 6.024929 7.275923 7.555954 6.667621 5.296030 6.001962 8.164213 8.620944 7.171060 4.634994 3.551712 4.926637 2.407384 3.753895 5.421564 6.280540 5.227491 1.484493 2.697256 0.000000 6.336083 7.485995 7.576489 6.541379 5.219244 6.481666 8.447850 8.602335 6.896388 4.392388 3.926620 5.115624 2.557235 4.456054 6.210627 7.135966 6.044506 2.163814 3.581119 1.117665 0.000000 5.343406 6.717156 7.584556 7.281049 6.021291 4.708188 7.235578 8.652488 8.158549 5.970760 3.556374 4.942623 3.748329 2.417667 4.120541 4.639307 3.488501 2.691929 1.480599 3.405196 4.444733 0.000000 5.214678 6.537264 7.562621 7.464297 6.313000 4.400918 6.897883 8.589208 8.422156 6.446891 3.909032 5.099958 4.449517 2.537176 3.938575 4.289457 3.160533 3.586528 2.157147 4.476398 5.495179 1.118965 0.000000 6.942136 8.233699 8.595434 7.756436 6.385941 6.798812 9.070020 9.666907 8.280671 5.758219 4.496899 5.930607 3.510996 4.411140 5.670613 6.377507 5.567468 2.403839 3.183965 1.205064 2.029813 3.399777 4.499127 0.000000 6.490101 7.870199 8.677619 8.273619 6.962773 5.896195 8.421917 9.756790 9.091614 6.772983 4.523027 5.981244 4.403703 3.545360 5.026073 5.458962 4.542541 3.161675 2.402117 3.346780 4.407590 1.205278 2.033682 2.968350 0.000000 3.865127 4.496673 5.031471 5.006385 4.441831 3.842643 4.937710 5.801258 5.754747 4.821082 3.899522 3.857612 4.685511 3.884994 1.505969 2.156921 2.139696 4.970441 4.545983 6.025364 6.608281 5.320990 5.216437 6.470859 6.274934 0.000000 5.004915 6.088355 6.678954 6.321654 5.285690 4.746060 6.671660 7.632395 7.053274 5.256783 3.716607 4.562321 3.983205 3.322937 1.516442 2.149277 2.120181 3.621212 3.205700 4.311264 5.131145 3.631466 3.833473 4.400552 4.278605 2.477638 0.000000 5.093498 5.561505 5.919867 5.843620 5.401253 5.145238 5.966127 6.566085 6.435437 5.677819 5.084238 5.029001 5.676843 5.127871 2.344330 2.554844 3.267789 5.928947 5.633317 6.791031 7.337855 6.324453 6.261303 7.122537 7.161285 1.330746 2.985413 0.000000 5.962065 7.130152 7.836652 7.512449 6.408682 5.523130 7.644206 8.813094 8.278493 6.342922 4.518916 5.571685 4.696614 3.799848 2.346084 2.503698 2.724982 3.979849 3.357318 4.444121 5.420919 3.221028 3.391531 4.201819 3.609359 3.633417 1.325810 4.047157 0.000000 5.071552 6.104767 6.456419 5.870786 4.801847 5.054776 6.839781 7.409477 6.463534 4.572612 3.544037 4.355697 3.466005 3.599813 2.407552 3.190289 2.975721 3.291096 3.396497 3.798701 4.430129 4.139138 4.585702 4.019409 4.692910 2.764475 1.203818 3.135699 2.242345 0.000000 2.895777 3.359024 3.831112 3.892562 3.494396 3.113946 3.867622 4.597499 4.683487 4.058246 3.461985 2.995530 4.400867 3.735654 2.416176 3.186201 2.582693 4.968165 4.638410 6.159885 6.610891 5.630011 5.534443 6.803303 6.676411 1.206471 3.343855 2.231591 4.550298 3.420189 0.000000 5.453274 5.616041 5.682577 5.596535 5.442994 5.744933 6.030303 6.148413 6.000566 5.737491 5.746913 5.382821 6.285436 6.070412 3.665483 3.942861 4.468002 6.768817 6.666427 7.609291 7.990341 7.525474 7.512763 8.056076 8.383579 2.339316 4.233007 1.417690 5.377060 4.094188 2.639255 0.000000 5.235518 5.395114 5.243526 4.931155 4.778520 5.697005 5.975462 5.734470 5.208212 4.951700 5.361704 4.947931 5.735045 5.926106 4.006248 4.524869 4.725735 6.353585 6.478545 7.128117 7.373422 7.496180 7.622762 7.670734 8.329190 2.648259 4.321047 2.075655 5.566138 3.890135 2.668528 1.099357 0.000000 6.543937 6.698393 6.728116 6.612232 6.467358 6.803722 7.079984 7.137512 6.935898 6.683867 6.726180 6.444763 7.166610 7.002952 4.358890 4.444649 5.278201 7.569433 7.494516 8.284311 8.669558 8.264238 8.264212 8.626161 9.042611 3.226375 4.785205 2.019768 5.805166 4.640873 3.704147 1.095304 1.799074 0.000000 5.233215 5.162710 5.249357 5.410895 5.480819 5.545856 5.423945 5.576574 5.845379 5.960761 6.000585 5.403369 6.725591 6.314297 4.068516 4.299450 4.700051 7.300666 7.090005 8.281554 8.659601 7.966634 7.839437 8.805379 8.918803 2.657187 4.924644 2.081390 6.065299 4.908454 2.623520 1.099603 1.788260 1.800490 0.000000 6.958038 8.178799 8.772736 8.263655 7.060154 6.594512 8.793729 9.782178 8.937399 6.783454 5.128988 6.353351 4.910827 4.548294 3.686029 3.899867 4.036584 3.988146 3.727220 3.948852 4.913674 3.470187 3.975393 3.375574 3.397623 4.815660 2.351446 5.108257 1.429747 2.679155 5.680458 6.328077 6.369272 6.659834 7.140471 0.000000 6.714297 7.996036 8.548826 7.944739 6.658781 6.390895 8.683720 9.597023 8.600611 6.287399 4.625156 5.979485 4.204915 4.124180 4.093814 4.529594 4.231154 3.144147 3.086345 2.926049 3.927871 2.908552 3.678578 2.296599 2.699677 5.163401 2.731328 5.641127 2.093408 2.805301 5.844332 6.792531 6.686755 7.237294 7.578342 1.099025 0.000000 7.771527 9.012576 9.696894 9.255464 8.049618 7.296886 9.556956 10.707246 9.967678 7.809047 6.000317 7.258724 5.839250 5.241289 4.362037 4.352443 4.652304 4.809399 4.376064 4.701870 5.710402 3.753992 4.130560 3.948714 3.458284 5.623443 3.224746 5.879739 2.022226 3.732335 6.544003 7.160919 7.304386 7.429682 7.945640 1.094809 1.793771 0.000000 7.409274 8.550517 9.006807 8.409433 7.256198 7.175436 9.215522 9.979578 8.981537 6.897500 5.602959 6.721769 5.256138 5.251680 4.033006 4.243843 4.604600 4.489472 4.499955 4.291241 5.098058 4.468488 5.011806 3.736004 4.401445 4.912062 2.609584 4.952765 2.081582 2.589655 5.824522 6.044328 6.032016 6.239221 6.965585 1.098640 1.795228 1.803684 0.000000 C14H15BN3O6(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 0 0 0 316.9772999999999 AuxInfo=1/0/N:3,2,4,1,5,20,22,18,19,11,13,14,12,24,25;32,36,15,26,27,31,30,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;4.3,5.3,6.1,7.1/rA:39nC3C3C3C3C3HHHHHBNN2N2CHHC3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s15;s13;s14s18;s18;s20;s19;s22;s20;s22;s15;s15;s26;s27;s27;s26;s28;s32;s32;s32;s29;s36;s36;s36;/rC:2.5163,-1.3211,1.2427;3.8981,-1.2819,1.2649;4.5995,-1.5069,.0823;3.8946,-1.7721,-1.0924;2.5135,-1.8077,-1.0519;1.8836,-1.1397,2.1125;4.4137,-1.0635,2.1998;5.6907,-1.4731,.0736;4.4086,-1.9478,-2.0373;1.8741,-2.0046,-1.9149;.3396,-1.5891,.0976;1.8525,-1.5927,.1033;-.4111,-1.9605,-1.0651;-.4286,-1.2013,1.241;-.1126,2.0292,1.0376;-.3582,2.9149,1.6389;-.0704,1.1411,1.6855;-1.6399,-1.7439,-.6534;-1.6579,-1.2965,.7664;-2.7505,-1.886,-1.6281;-2.4492,-2.4996,-2.5124;-2.8022,-1.0284,1.6669;-2.4573,-.6802,2.6728;-3.8378,-1.3719,-1.553;-3.97,-1.1718,1.4056;1.2115,2.2038,.3418;-1.2095,1.7883,.0186;1.2938,3.3926,-.2505;-2.408,1.9692,.556;-1.0111,1.4527,-1.1203;2.0977,1.3861,.3038;2.4519,3.6349,-1.0315;2.5238,2.9038,-1.8493;2.3415,4.6458,-1.4384;3.361,3.5698,-.4163;-3.5407,1.743,-.2866;-3.6426,.677,-.5342;-4.4102,2.0724,.2914;-3.4467,2.3279,-1.2119; 0.3302849 0.1992918 0.1501536 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= 1068 1063 1065 1068 1068 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1182.45598803624 -1182.60373448341 -0.147746447168 -1183.05961322059 -0.455878737182 -1183.06084518227 -0.001231961687 -1183.06089265123 -0.000047468957 -1183.06091725676 -0.000024605528 -1183.06091932649 -0.000002069729 -1183.06092028937 -0.000000962879 -1183.06092073108 -0.000000441715 -1183.06092103034 -0.000000299255 -1183.06092111610 -0.000000085759 -1183.06092114343 -0.000000027337 -1183.06092115767 -0.000000014233 -1183.06092116223 -0.000000004558 -1183.06092116339 -0.000000001169 -1183.06092116347 -0.000000000076 -1183.06092116 16 0.7603 1.177559796221e+03 -6.983092947577e+03 2.514817692437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570468976 LenY= 1569281966 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. 0.7603 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 37 38 39 C C C C C H H H H H B N N N C H H C C C H C H O O C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 11 14 14 14 13 1 1 13 13 13 1 13 1 17 17 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00484 -0.00471 0.00453 -0.00463 0.00495 -0.00092 0.00042 -0.00096 0.00042 -0.00089 0.00918 -0.02002 -0.00779 -0.00782 -0.00037 0.00005 0.00004 0.00385 0.00690 -0.01195 -0.00003 -0.01436 -0.00023 0.00781 0.01000 0.00005 -0.00016 -0.00008 0.00066 0.00052 0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 0.00003 0.00003 0.00001 5.44033 -5.29023 5.09538 -5.20283 5.56327 -4.11923 1.88478 -4.30230 1.86150 -3.99071 13.16959 -6.46925 -2.51559 -2.52667 -0.41041 0.20985 0.18393 4.32716 7.75604 -13.43771 -0.15150 -16.14893 -1.00995 -4.73471 -6.06457 0.05756 -0.18030 0.04709 -0.40261 -0.31394 -0.48202 -0.00486 0.00272 -0.00036 -0.00260 -0.08817 0.14203 0.11563 0.05535 1.94125 -1.88769 1.81816 -1.85650 1.98511 -1.46985 0.67253 -1.53517 0.66423 -1.42398 4.69924 -2.30839 -0.89762 -0.90158 -0.14645 0.07488 0.06563 1.54404 2.76755 -4.79491 -0.05406 -5.76234 -0.36038 -1.68946 -2.16399 0.02054 -0.06433 0.01680 -0.14366 -0.11202 -0.17200 -0.00174 0.00097 -0.00013 -0.00093 -0.03146 0.05068 0.04126 0.01975 1.81470 -1.76463 1.69964 -1.73548 1.85571 -1.37403 0.62869 -1.43509 0.62093 -1.33116 4.39290 -2.15791 -0.83911 -0.84281 -0.13690 0.07000 0.06135 1.44339 2.58713 -4.48234 -0.05054 -5.38670 -0.33688 -1.57933 -2.02292 0.01920 -0.06014 0.01571 -0.13430 -0.10472 -0.16078 -0.00162 0.00091 -0.00012 -0.00087 -0.02941 0.04737 0.03857 0.01846 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 37 38 39 -0.031284 0.019279 -0.032807 0.018903 -0.029910 0.001169 0.002286 0.005478 0.002209 0.001056 -0.097329 0.038855 -0.061039 -0.075836 -0.001869 -0.000979 -0.002234 -0.128962 -0.154079 0.013539 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1183.0609212 S2=0.760323 S2-1=0. S2A=0.750096 RMSD=6.733e-09 Dipole=-4.5851657,-1.1464283,-0.4613074 Quadrupole=-6.2157689,6.5281501,-0.3123812,6.7443193,5.3586774,5.6746469 PG=C01 [X(C14H15B1N3O6)] 0 -3.1128736476 -0.759909704 -3.7773035798 0 -4.4018633987 -1.2330667909 -3.9389547512 0 -4.774437531 -2.4117863834 -3.2963319783 0 -3.8400516421 -3.0892296799 -2.5119530765 0 -2.5632823765 -2.5731356245 -2.3945209726 0 -2.7369852106 0.1610301848 -4.2250235013 0 -5.1062172232 -0.6721880104 -4.5526972923 0 -5.7890447989 -2.8005722993 -3.402620667 0 -4.0965374699 -4.0110070571 -1.9899953513 0 -1.7642739003 -3.0270384269 -1.8046582962 0 -0.8281714196 -0.8728851736 -2.8346284447 0 -2.2198593107 -1.433883322 -3.028470406 0 0.1841356337 -1.5958971803 -2.1235498836 0 -0.4457743222 0.4130488022 -3.3326772602 0 -1.8544441868 2.304137725 -1.0928532757 0 -2.0419610279 3.373316693 -0.9253684331 0 -1.6823353891 2.1212178313 -2.1639544631 0 1.1705090789 -0.7278884751 -2.1342912361 0 0.7964353947 0.498332998 -2.8910964751 0 2.4016993445 -1.0430095803 -1.367095342 0 2.4871166882 -2.1364936403 -1.1522183129 0 1.6071128463 1.686781923 -3.2411904524 0 1.0019107233 2.4433471145 -3.8010322928 0 3.2066867117 -0.2493483407 -0.9496302019 0 2.7752459756 1.8559839023 -2.997199382 0 -3.0216723117 1.4752992206 -0.6253628712 0 -0.5934468404 1.8897259196 -0.359542767 0 -3.4244753073 1.8474594816 0.5871266061 0 0.3572419337 2.8044327943 -0.4909719711 0 -0.4709457899 0.8530693989 0.2400530058 0 -3.5394858418 0.579246062 -1.2454684476 0 -4.449166028 1.0697867742 1.1830122336 0 -4.1217025727 0.0268179708 1.2995042257 0 -4.6415958715 1.5161312795 2.1645612482 0 -5.3625560453 1.0886655301 0.5710571704 0 1.6172013458 2.5277048212 0.1255505358 0 2.1310848482 1.6982781941 -0.3802469948 0 2.2057103048 3.4449655777 0.0211598046 0 1.4730037743 2.2788329301 1.1858715898