Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 67 68 331 (5D, 7F) def2SVP 90 90 C1[X(C12H13BN3O3)] C1[X(C12H13BN3O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 244.9577 0 2 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8855,-.6146,-1.0033;-4.2696,-.5827,-.9995;-4.9341,-.08,.1192;-4.1857,.3726,1.2059;-2.8039,.3151,1.1437;-2.1799,-.1676,.0525;-6.0248,-.0455,.1458;-2.2811,-1.0049,-1.8251;-4.8167,-.9535,-1.8665;-4.6656,.7658,2.1023;-2.1376,.6285,1.9503;1.2053,-1.1675,-.4488;1.2434,-.6174,.9255;-.639,-.1898,.0053;-.2894,1.7173,-.7599;-.6859,2.305,.0728;-.9249,1.6162,-1.643;1.0679,1.788,-.9939;1.5107,1.3825,-1.9121;.0891,-.0987,1.2633;.0151,-1.0453,-.9857;1.9047,2.2576,-.0859;3.2864,1.9903,-.2884;3.8178,2.4174,.569;3.4725,.9054,-.3406;3.6405,2.4731,-1.2138;2.3402,-.6774,1.9195;2.0495,-.1851,2.8821;2.3115,-1.7021,-1.2796;1.9622,-2.4373,-2.0472;3.4194,-1.192,1.7646;3.4621,-1.3391,-1.2353; /usr/local/CompChem/Gaussian/g16/g16 Output=4_TS_OMe.log chk=4_TS_OMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 16 12 1 1 1 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 2 2 0 0 1 1 1 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 22 23 23 23 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 15 20 21 16 17 18 19 22 23 24 25 26 28 31 30 32 1.3844 1.3463 1.0922 1.395 1.0902 1.3949 1.0916 1.3844 1.0902 1.3465 1.0922 1.5418 1.4808 1.3113 1.4831 1.3098 1.4814 2.0844 1.4565 1.4635 1.0936 1.0927 1.3792 1.097 1.321 1.4218 1.0955 1.102 1.1022 1.1196 1.2056 1.1188 1.2073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 6 15 15 20 14 14 14 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 6 6 20 20 20 21 21 21 6 15 21 6 15 20 14 14 16 16 17 17 15 19 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 18 18 18 18 18 18 22 22 23 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 20 21 15 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 22 19 22 19 22 23 23 24 25 26 -0.0776 -179.8286 178.9229 -0.8281 0.399 -178.7362 -178.6917 2.173 -0.2251 -179.9497 179.5209 -0.2038 0.2144 -179.5368 179.9391 0.1878 0.0995 -178.8336 179.8558 0.9226 -0.4102 178.7261 178.6197 -2.2441 91.4521 -161.5376 -18.0926 -87.6938 19.3164 162.7615 -2.0896 173.2768 172.4475 -12.1862 9.4243 -165.7608 154.434 -30.8635 -31.3601 143.3424 -6.5429 177.6131 -178.6314 0.5672 -3.6011 175.5975 64.5768 -54.1234 -173.6906 -56.5254 -175.2256 65.2072 -173.4159 67.8839 -51.6833 158.2292 -95.1014 13.0495 -159.2875 92.6662 -14.1951 82.5845 -92.4612 -168.5002 16.4541 -23.2155 161.7388 165.1226 -10.1372 -177.9999 -58.485 63.3302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 350 A 331 A 566 350 1390.7488787769 32 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. saddle point Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01604 0.00215 0.00340 0.00459 0.00483 0.00612 0.01222 0.01384 0.01490 0.01753 0.01796 0.02018 0.02236 0.02271 0.02532 0.02559 0.02604 0.02754 0.03061 0.03150 0.03175 0.03224 0.03863 0.04528 0.05067 0.05636 0.06375 0.07085 0.07388 0.07718 0.07749 0.08376 0.08922 0.09929 0.10799 0.11246 0.11995 0.12314 0.12683 0.12768 0.13089 0.13557 0.13938 0.14980 0.15801 0.18064 0.18907 0.19031 0.19682 0.20030 0.20475 0.20747 0.21063 0.21348 0.21756 0.22459 0.25162 0.26518 0.27896 0.29180 0.29883 0.30607 0.30716 0.33185 0.33240 0.33776 0.33975 0.34634 0.35653 0.35703 0.36119 0.36413 0.36741 0.36812 0.36911 0.37097 0.37147 0.38691 0.44802 0.44881 0.47362 0.50709 0.51916 0.52291 0.53127 0.55599 0.59507 0.63669 0.90000 0.91643 3.645968232e-09 -2.53321288e-08 Linear search 1 2 0.00023447 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.61634 2.54384 2.06398 2.63599 2.06014 2.63597 2.06279 2.61617 2.06012 2.54414 2.06397 2.91589 2.79879 2.47716 2.80307 2.47399 2.79986 3.90655 2.75525 2.76824 2.06699 2.06547 2.61117 2.07289 2.49629 2.68670 2.07012 2.08249 2.08278 2.11579 2.27813 2.11423 2.28140 2.11089 2.16920 2.00298 2.07920 2.08482 2.11916 2.07830 2.10244 2.10243 2.07945 2.11923 2.08450 2.11064 2.16957 2.00283 2.10786 2.08861 2.08659 1.94864 2.25756 2.07322 1.94338 2.24758 2.08942 1.74439 2.05953 2.06397 1.75201 1.78606 1.97754 1.73071 1.69283 1.85351 2.03778 2.04279 2.02291 2.11876 2.12204 2.03931 1.76530 1.75486 2.03784 1.86173 1.93419 1.92772 1.91714 1.90776 1.91455 1.94651 2.20639 2.13020 1.97006 2.19131 2.11804 -0.00139 -3.13855 3.12248 -0.01469 0.00706 -3.11807 -3.11840 0.03965 -0.00399 -3.14069 3.13308 -0.00362 0.00384 -3.13337 3.14054 0.00332 0.00170 -3.12100 3.13900 0.01630 -0.00722 3.11793 3.11719 -0.04084 1.59442 -2.81277 -0.32377 -1.53092 0.34508 2.83407 -0.03735 3.02240 3.00854 -0.21490 0.16886 -2.88832 2.69222 -0.54225 -0.55089 2.49782 -0.11736 3.09768 -3.11770 0.00957 -0.06389 3.06338 1.12327 -0.94728 -3.03472 -0.99056 -3.06111 1.13463 -3.03011 1.18252 -0.90492 2.75343 -1.65813 0.23353 -2.77218 1.61633 -0.25398 1.43868 -1.61597 -2.93268 0.29586 -0.41801 2.81053 2.87901 -0.17941 -3.10200 -1.01569 1.10974 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00005 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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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-0.00047 -0.00058 -0.00058 -0.00068 0.00016 0.00016 0.00014 0.00015 0.00015 0.00014 0.00017 0.00017 0.00015 0.00001 -0.00006 -0.00012 -0.00003 0.00004 0.00010 0.00000 -0.00003 -0.00009 -0.00013 0.00005 0.00001 0.00013 0.00009 0.00009 0.00010 0.00010 2.61634 2.54385 2.06398 2.63599 2.06014 2.63597 2.06279 2.61617 2.06012 2.54414 2.06397 2.91588 2.79883 2.47713 2.80308 2.47395 2.79988 3.90695 2.75529 2.76826 2.06700 2.06547 2.61121 2.07288 2.49636 2.68666 2.07013 2.08250 2.08278 2.11579 2.27812 2.11423 2.28140 2.11089 2.16919 2.00298 2.07920 2.08482 2.11916 2.07830 2.10244 2.10243 2.07945 2.11923 2.08450 2.11064 2.16958 2.00283 2.10787 2.08862 2.08659 1.94866 2.25750 2.07327 1.94339 2.24750 2.08949 1.74434 2.05956 2.06401 1.75196 1.78603 1.97755 1.73065 1.69280 1.85346 2.03780 2.04281 2.02295 2.11878 2.12202 2.03931 1.76530 1.75486 2.03782 1.86175 1.93420 1.92774 1.91713 1.90774 1.91453 1.94655 2.20633 2.13021 1.97010 2.19125 2.11805 -0.00139 -3.13855 3.12249 -0.01467 0.00705 -3.11808 -3.11842 0.03964 -0.00399 -3.14068 3.13308 -0.00361 0.00384 -3.13338 3.14053 0.00332 0.00169 -3.12101 3.13900 0.01629 -0.00721 3.11794 3.11720 -0.04084 1.59439 -2.81287 -0.32375 -1.53094 0.34498 2.83411 -0.03738 3.02228 3.00846 -0.21507 0.16881 -2.88832 2.69220 -0.54225 -0.55096 2.49777 -0.11727 3.09786 -3.11817 0.00899 -0.06447 3.06269 1.12343 -0.94712 -3.03458 -0.99041 -3.06096 1.13477 -3.02994 1.18269 -0.90477 2.75345 -1.65819 0.23341 -2.77221 1.61637 -0.25387 1.43868 -1.61601 -2.93277 0.29572 -0.41796 2.81054 2.87914 -0.17932 -3.10190 -1.01559 1.10983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.001667 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.084308e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 22 23 23 23 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 15 20 21 16 17 18 19 22 23 24 25 26 28 31 30 32 1.3845 1.3461 1.0922 1.3949 1.0902 1.3949 1.0916 1.3844 1.0902 1.3463 1.0922 1.543 1.4811 1.3109 1.4833 1.3092 1.4816 2.0673 1.458 1.4649 1.0938 1.093 1.3818 1.0969 1.321 1.4217 1.0955 1.102 1.1022 1.1196 1.2055 1.1188 1.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 6 15 15 20 14 14 14 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 27 27 27 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 29 29 20 27 27 15 20 21 20 21 21 16 17 18 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 28 31 31 30 32 32 120.945 124.2859 114.7621 119.1294 119.4512 121.4189 119.0778 120.461 120.4606 119.1438 121.4228 119.4329 120.9308 124.3073 114.754 120.7716 119.6688 119.5529 111.649 129.3488 118.7869 111.3476 128.777 119.7149 99.9462 118.0024 118.2567 100.3827 102.3338 113.3049 99.1625 96.9922 106.1983 116.7563 117.043 115.9042 121.3958 121.5838 116.8438 101.1443 100.5462 116.7598 106.6693 110.8206 110.4504 109.8443 109.3066 109.6957 111.5265 126.4169 122.0514 112.8759 125.5526 121.3546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 6 6 20 20 20 21 21 21 6 15 21 6 15 20 14 14 16 16 17 17 15 19 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 18 18 18 18 18 18 22 22 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 20 21 15 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 22 19 22 19 22 23 23 24 25 -0.0795 -179.8258 178.9049 -0.8414 0.4048 -178.6524 -178.6712 2.2716 -0.2289 -179.9484 179.5123 -0.2072 0.2202 -179.529 179.9397 0.1905 0.0974 -178.8203 179.8516 0.934 -0.4138 178.6444 178.6017 -2.34 91.3537 -161.1597 -18.5509 -87.7151 19.7716 162.3803 -2.1399 173.1709 172.3764 -12.3128 9.6748 -165.4884 154.2528 -31.0685 -31.5639 143.1148 -6.7242 177.484 -178.6313 0.5482 -3.6609 175.5186 64.3588 -54.2752 -173.8768 -56.7549 -175.3889 65.0096 -173.6125 67.7535 -51.848 157.7601 -95.0036 13.3802 -158.8342 92.6092 -14.5519 82.43 -92.5885 -168.0302 16.9513 -23.9501 161.0313 164.9553 -10.2796 -177.7314 -58.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0255296257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8855,-.6146,-1.0033;-4.2696,-.5827,-.9995;-4.9341,-.08,.1192;-4.1857,.3726,1.2059;-2.8039,.3151,1.1437;-2.1799,-.1676,.0525;-6.0248,-.0455,.1458;-2.2811,-1.0049,-1.8251;-4.8167,-.9535,-1.8665;-4.6656,.7658,2.1023;-2.1376,.6285,1.9503;1.2053,-1.1675,-.4488;1.2434,-.6174,.9255;-.639,-.1898,.0053;-.2894,1.7173,-.7599;-.6859,2.305,.0728;-.9249,1.6162,-1.643;1.0679,1.788,-.9939;1.5107,1.3825,-1.9121;.0891,-.0987,1.2633;.0151,-1.0453,-.9857;1.9047,2.2576,-.0859;3.2864,1.9903,-.2884;3.8178,2.4174,.569;3.4725,.9054,-.3406;3.6405,2.4731,-1.2138;2.3402,-.6774,1.9195;2.0495,-.1851,2.8821;2.3115,-1.7021,-1.2796;1.9622,-2.4373,-2.0472;3.4194,-1.192,1.7646;3.4621,-1.3391,-1.2353; 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AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8865,-.6161,-1.0012;-4.2707,-.5872,-.9954;-4.9347,-.0809,.1219;-4.1856,.3783,1.2053;-2.8037,.3235,1.1411;-2.1803,-.1627,.0514;-6.0254,-.0486,.15;-2.2827,-1.0092,-1.822;-4.8183,-.9633,-1.8599;-4.665,.7745,2.1007;-2.137,.642,1.9455;1.2029,-1.169,-.4453;1.2414,-.6129,.9269;-.6382,-.18,.001;-.285,1.7059,-.7687;-.6819,2.3071,.0543;-.9164,1.608,-1.6556;1.0751,1.7788,-1.0011;1.5216,1.3672,-1.9146;.0889,-.0897,1.2615;.0139,-1.0469,-.9834;1.9072,2.2583,-.0941;3.2899,1.9906,-.2889;3.8173,2.4222,.5688;3.4761,.9054,-.3351;3.648,2.4687,-1.2151;2.3374,-.6729,1.922;2.048,-.1755,2.8824;2.3094,-1.7088,-1.2727;1.9608,-2.4494,-2.0354;3.4144,-1.1927,1.77;3.4596,-1.3443,-1.2308; 0.7493601 0.2321602 0.2244653 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= 348 348 348 348 348 MxSgAt= 32 MxSgA2= 32. 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= 348 348 348 348 348 MxSgAt= 32 MxSgA2= 32. 1 0.7743 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. 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. 9628 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 3.59D-14 1.01D-09 XBig12= 2.20D-01 1.28D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.59D-14 1.01D-09 XBig12= 2.97D-02 4.48D-02. 93 vectors produced by pass 2 Test12= 3.59D-14 1.01D-09 XBig12= 1.21D-03 7.37D-03. 93 vectors produced by pass 3 Test12= 3.59D-14 1.01D-09 XBig12= 2.28D-05 8.21D-04. 93 vectors produced by pass 4 Test12= 3.59D-14 1.01D-09 XBig12= 4.23D-07 7.59D-05. 93 vectors produced by pass 5 Test12= 3.59D-14 1.01D-09 XBig12= 4.95D-09 7.01D-06. 93 vectors produced by pass 6 Test12= 3.59D-14 1.01D-09 XBig12= 4.52D-11 6.29D-07. 79 vectors produced by pass 7 Test12= 3.59D-14 1.01D-09 XBig12= 4.48D-13 5.30D-08. 29 vectors produced by pass 8 Test12= 3.59D-14 1.01D-09 XBig12= 4.28D-15 4.91D-09. 3 vectors produced by pass 9 Test12= 3.59D-14 1.01D-09 XBig12= 9.26D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 762 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 290.318 -11.303 158.308 3.054 17.220 183.691 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 C C C C C N H H H H H C C B C H H C H N N O C H H H C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 1 13 1 17 17 0.01057 -0.00841 0.01177 -0.00838 0.01063 -0.02745 -0.00095 -0.00082 0.00038 0.00038 -0.00082 0.00490 0.01193 0.04690 -0.01331 0.00213 0.00278 0.06063 -0.00520 0.00556 0.02536 0.04880 -0.00072 -0.00012 0.00106 0.00117 -0.01070 -0.00012 -0.00849 -0.00004 0.01666 0.01682 11.88360 -9.45021 13.22892 -9.42157 11.94504 -8.87035 -4.26346 -3.65203 1.69951 1.69829 -3.67827 5.50475 13.41151 67.26596 -14.96544 9.51094 12.43585 68.15529 -23.23592 1.79574 8.19250 -29.58404 -0.81261 -0.53154 4.72839 5.21283 -12.03325 -0.54269 -9.54260 -0.18606 -10.10222 -10.19647 4.24037 -3.37207 4.72041 -3.36185 4.26229 -3.16516 -1.52131 -1.30314 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NGot= 1572864000 LenX= 1572610322 LenY= 1572487381 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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1.95112 1.96656 1.96772 1.97546 1.97796 1.99638 2.00445 2.01148 2.01395 2.02066 2.03177 2.04544 2.06111 2.07230 2.07827 2.10856 2.11649 2.14172 2.15218 2.16459 2.17131 2.18316 2.22020 2.25562 2.26019 2.26402 2.29409 2.32271 2.34291 2.35237 2.36613 2.37773 2.38236 2.41975 2.42781 2.44387 2.46136 2.46679 2.46844 2.49691 2.50816 2.52489 2.55751 2.59118 2.62431 2.65327 2.67180 2.68357 2.69523 2.70817 2.71402 2.73605 2.74878 2.75267 2.75377 2.76334 2.78307 2.80264 2.82695 2.83818 2.86735 2.88917 2.89502 2.91007 2.91522 2.93433 2.94138 2.95864 2.96636 2.98948 3.00135 3.01307 3.02854 3.05599 3.08512 3.10732 3.17781 3.18349 3.19747 3.22960 3.23178 3.27044 3.28375 3.32220 3.38282 3.45078 3.52082 3.52789 3.66161 3.67808 3.71530 3.72308 3.75771 2-A. -4.16102885e+00 1.18504128e+00 -5.66024804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5763 3.0121 -1.4387 11.0905 -90.7629 -111.1503 -106.8008 12.1913 -4.1526 1.6126 12.1418 -8.2456 -3.8962 12.1913 -4.1526 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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)|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)|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) 0 2-A -878.8886132 0.774708 0. 0.750262 6.951E-9 9.444E-6 9.0148638,-6.1306018,-2.8842621,9.0847539,-3.0569486,1.1800558 C01 [X(C12H13B1N3O3)] -4.1619041 1.1851507 -0.5593215 0.000002099 0.000001348 0.000002507 -0.000001776 0.000000377 -0.000000283 0.000002658 0.000000028 0.000000118 -0.000002141 -0.000000747 -0.000000571 0.000002660 -0.000000797 -0.000002294 -0.000011788 -0.000001283 0.000000504 -0.000000020 -0.000000531 -0.000000223 -0.000000130 0.000000320 -0.000000855 0.000000219 -0.000000067 -0.000000270 -0.000000053 -0.000000886 -0.000000410 0.000000246 -0.000000619 -0.000000634 -0.000016391 0.000003456 -0.000012994 -0.000019423 0.000008780 0.000012665 -0.000007134 0.000005920 -0.000004911 -0.000041173 -0.000003088 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AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8873,-.6134,-1.003;-4.2715,-.5852,-.9965;-4.9352,-.0837,.1232;-4.1859,.3714,1.2081;-2.804,.3176,1.143;-2.1809,-.1639,.0511;-6.026,-.0521,.1519;-2.2837,-1.0028,-1.8257;-4.8193,-.9581,-1.8622;-4.6651,.7638,2.1053;-2.1371,.6332,1.9484;1.2027,-1.1663,-.4512;1.2415,-.6158,.9232;-.6388,-.1801,-.0001;-.2869,1.709,-.7624;-.6837,2.3067,.0633;-.9187,1.6144,-1.6493;1.073,1.7836,-.9951;1.5194,1.3759,-1.9105;.0889,-.0945,1.2605;.0133,-1.0427,-.9883;1.9053,2.2598,-.0866;3.2881,1.9937,-.283;3.8157,2.422,.5762;3.4748,.9088,-.3337;3.6455,2.4757,-1.2075;2.338,-.6792,1.9176;2.0487,-.1859,2.8801;2.309,-1.7022,-1.2813;1.9605,-2.4399,-2.0468;3.4152,-1.1979,1.7629;3.459,-1.3373,-1.2385; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 90 C1[X(C12H13BN3O3)] 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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8873,-.6134,-1.003;-4.2715,-.5852,-.9965;-4.9352,-.0837,.1232;-4.1859,.3714,1.2081;-2.804,.3176,1.143;-2.1809,-.1639,.0511;-6.026,-.0521,.1519;-2.2837,-1.0028,-1.8257;-4.8193,-.9581,-1.8622;-4.6651,.7638,2.1053;-2.1371,.6332,1.9484;1.2027,-1.1663,-.4512;1.2415,-.6158,.9232;-.6388,-.1801,-.0001;-.2869,1.709,-.7624;-.6837,2.3067,.0633;-.9187,1.6144,-1.6493;1.073,1.7836,-.9951;1.5194,1.3759,-1.9105;.0889,-.0945,1.2605;.0133,-1.0427,-.9883;1.9053,2.2598,-.0866;3.2881,1.9937,-.283;3.8157,2.422,.5762;3.4748,.9088,-.3337;3.6455,2.4757,-1.2075;2.338,-.6792,1.9176;2.0487,-.1859,2.8801;2.309,-1.7022,-1.2813;1.9605,-2.4399,-2.0468;3.4152,-1.1979,1.7629;3.459,-1.3373,-1.2385; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 16 12 1 1 1 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 2 2 0 0 1 1 1 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_TS_OMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 22 23 23 23 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 15 20 21 16 17 18 19 22 23 24 25 26 28 31 30 32 1.3845 1.3461 1.0922 1.3949 1.0902 1.3949 1.0916 1.3844 1.0902 1.3463 1.0922 1.543 1.4811 1.3109 1.4833 1.3092 1.4816 2.0673 1.458 1.4649 1.0938 1.093 1.3818 1.0969 1.321 1.4217 1.0955 1.102 1.1022 1.1196 1.2055 1.1188 1.2073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 6 15 15 20 14 14 14 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 21 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 6 6 20 20 20 21 21 21 6 15 21 6 15 20 14 14 16 16 17 17 15 19 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 18 18 18 18 18 18 22 22 23 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 20 21 15 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 22 19 22 19 22 23 23 24 25 26 -0.0795 -179.8258 178.9049 -0.8414 0.4048 -178.6524 -178.6712 2.2716 -0.2289 -179.9484 179.5123 -0.2072 0.2202 -179.529 179.9397 0.1905 0.0974 -178.8203 179.8516 0.934 -0.4138 178.6444 178.6017 -2.34 91.3537 -161.1597 -18.5509 -87.7151 19.7716 162.3803 -2.1399 173.1709 172.3764 -12.3128 9.6748 -165.4884 154.2528 -31.0685 -31.5639 143.1148 -6.7242 177.484 -178.6313 0.5482 -3.6609 175.5186 64.3588 -54.2752 -173.8768 -56.7549 -175.3889 65.0096 -173.6125 67.7535 -51.848 157.7601 -95.0036 13.3802 -158.8342 92.6092 -14.5519 82.43 -92.5885 -168.0302 16.9513 -23.9501 161.0313 164.9553 -10.2796 -177.7314 -58.1948 63.5833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01616 0.00218 0.00337 0.00451 0.00483 0.00606 0.01217 0.01382 0.01464 0.01754 0.01796 0.02019 0.02220 0.02270 0.02532 0.02556 0.02586 0.02752 0.03068 0.03171 0.03188 0.03245 0.03871 0.04544 0.05087 0.05633 0.06478 0.07142 0.07391 0.07729 0.07834 0.08376 0.08920 0.09970 0.10799 0.11249 0.11999 0.12323 0.12691 0.12778 0.13121 0.13544 0.13936 0.15078 0.15807 0.18054 0.18902 0.19039 0.19639 0.20022 0.20465 0.20728 0.21067 0.21338 0.21731 0.22437 0.25084 0.26292 0.27774 0.29118 0.29878 0.30606 0.30713 0.33058 0.33156 0.33775 0.33959 0.34360 0.35663 0.35701 0.36046 0.36331 0.36739 0.36813 0.36911 0.37096 0.37145 0.38695 0.44799 0.44899 0.46870 0.50720 0.51999 0.52330 0.52946 0.55623 0.59117 0.63599 0.90034 0.91670 R18 D67 D66 D64 D65 1 -0.78715 -0.20226 -0.19593 0.14847 0.14214 D56 D29 D59 D27 D26 Angle between quadratic step and forces= 78.89 degrees. 1 2 0.00024743 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.61634 2.54384 2.06398 2.63599 2.06014 2.63597 2.06279 2.61617 2.06012 2.54414 2.06397 2.91589 2.79879 2.47716 2.80307 2.47399 2.79986 3.90655 2.75525 2.76824 2.06699 2.06547 2.61117 2.07289 2.49629 2.68670 2.07012 2.08249 2.08278 2.11579 2.27813 2.11423 2.28140 2.11089 2.16920 2.00298 2.07920 2.08482 2.11916 2.07830 2.10244 2.10243 2.07945 2.11923 2.08450 2.11064 2.16957 2.00283 2.10786 2.08861 2.08659 1.94864 2.25756 2.07322 1.94338 2.24758 2.08942 1.74439 2.05953 2.06397 1.75201 1.78606 1.97754 1.73071 1.69283 1.85351 2.03778 2.04279 2.02291 2.11876 2.12204 2.03931 1.76530 1.75486 2.03784 1.86173 1.93419 1.92772 1.91714 1.90776 1.91455 1.94651 2.20639 2.13020 1.97006 2.19131 2.11804 -0.00139 -3.13855 3.12248 -0.01469 0.00706 -3.11807 -3.11840 0.03965 -0.00399 -3.14069 3.13308 -0.00362 0.00384 -3.13337 3.14054 0.00332 0.00170 -3.12100 3.13900 0.01630 -0.00722 3.11793 3.11719 -0.04084 1.59442 -2.81277 -0.32377 -1.53092 0.34508 2.83407 -0.03735 3.02240 3.00854 -0.21490 0.16886 -2.88832 2.69222 -0.54225 -0.55089 2.49782 -0.11736 3.09768 -3.11770 0.00957 -0.06389 3.06338 1.12327 -0.94728 -3.03472 -0.99056 -3.06111 1.13463 -3.03011 1.18252 -0.90492 2.75343 -1.65813 0.23353 -2.77218 1.61633 -0.25398 1.43868 -1.61597 -2.93268 0.29586 -0.41801 2.81053 2.87901 -0.17941 -3.10200 -1.01569 1.10974 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00005 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00002 0.00040 0.00004 0.00002 0.00001 0.00001 0.00005 -0.00000 0.00008 -0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00001 -0.00009 0.00007 -0.00005 0.00003 0.00004 -0.00005 -0.00003 0.00001 -0.00007 -0.00003 -0.00005 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00011 0.00002 -0.00002 -0.00010 0.00003 -0.00003 -0.00013 -0.00007 -0.00017 -0.00005 -0.00000 -0.00000 0.00001 -0.00005 -0.00004 0.00009 0.00019 -0.00049 -0.00060 -0.00060 -0.00071 0.00017 0.00017 0.00015 0.00017 0.00017 0.00015 0.00018 0.00018 0.00016 0.00001 -0.00007 -0.00012 -0.00003 0.00004 0.00011 0.00000 -0.00003 -0.00010 -0.00013 0.00005 0.00001 0.00014 0.00010 0.00009 0.00010 0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00002 0.00040 0.00004 0.00002 0.00001 0.00001 0.00005 -0.00000 0.00008 -0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00001 -0.00009 0.00007 -0.00005 0.00003 0.00004 -0.00005 -0.00003 0.00001 -0.00007 -0.00003 -0.00005 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00011 0.00002 -0.00002 -0.00010 0.00003 -0.00003 -0.00013 -0.00007 -0.00017 -0.00005 -0.00000 -0.00000 0.00001 -0.00005 -0.00004 0.00009 0.00019 -0.00049 -0.00060 -0.00060 -0.00071 0.00017 0.00017 0.00015 0.00017 0.00017 0.00015 0.00018 0.00018 0.00016 0.00001 -0.00007 -0.00012 -0.00003 0.00004 0.00011 0.00000 -0.00003 -0.00010 -0.00013 0.00005 0.00001 0.00014 0.00010 0.00009 0.00010 0.00009 2.61634 2.54385 2.06398 2.63599 2.06014 2.63597 2.06279 2.61617 2.06012 2.54414 2.06397 2.91588 2.79883 2.47713 2.80308 2.47395 2.79988 3.90695 2.75529 2.76826 2.06700 2.06547 2.61121 2.07288 2.49636 2.68666 2.07013 2.08250 2.08278 2.11579 2.27812 2.11423 2.28140 2.11089 2.16919 2.00298 2.07920 2.08482 2.11916 2.07830 2.10244 2.10243 2.07945 2.11923 2.08450 2.11064 2.16958 2.00283 2.10787 2.08862 2.08659 1.94866 2.25750 2.07327 1.94339 2.24750 2.08949 1.74434 2.05956 2.06401 1.75196 1.78603 1.97755 1.73065 1.69280 1.85346 2.03780 2.04281 2.02295 2.11878 2.12202 2.03931 1.76530 1.75486 2.03782 1.86175 1.93420 1.92774 1.91713 1.90774 1.91453 1.94655 2.20633 2.13021 1.97010 2.19125 2.11805 -0.00139 -3.13855 3.12249 -0.01467 0.00705 -3.11808 -3.11842 0.03964 -0.00399 -3.14068 3.13308 -0.00361 0.00384 -3.13338 3.14053 0.00332 0.00169 -3.12101 3.13900 0.01629 -0.00721 3.11794 3.11720 -0.04084 1.59439 -2.81288 -0.32375 -1.53094 0.34498 2.83410 -0.03738 3.02227 3.00846 -0.21507 0.16881 -2.88832 2.69221 -0.54224 -0.55095 2.49778 -0.11727 3.09787 -3.11819 0.00897 -0.06449 3.06267 1.12344 -0.94711 -3.03457 -0.99039 -3.06095 1.13478 -3.02993 1.18270 -0.90475 2.75344 -1.65819 0.23340 -2.77220 1.61637 -0.25387 1.43868 -1.61601 -2.93278 0.29572 -0.41796 2.81054 2.87915 -0.17931 -3.10191 -1.01559 1.10983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.001730 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.115932e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 22 23 23 23 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 15 20 21 16 17 18 19 22 23 24 25 26 28 31 30 32 1.3845 1.3461 1.0922 1.3949 1.0902 1.3949 1.0916 1.3844 1.0902 1.3463 1.0922 1.543 1.4811 1.3109 1.4833 1.3092 1.4816 2.0673 1.458 1.4649 1.0938 1.093 1.3818 1.0969 1.321 1.4217 1.0955 1.102 1.1022 1.1196 1.2055 1.1188 1.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 6 15 15 20 14 14 14 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 27 27 27 29 29 29 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 29 29 20 27 27 15 20 21 20 21 21 16 17 18 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 28 31 31 30 32 32 120.945 124.2859 114.7621 119.1294 119.4512 121.4189 119.0778 120.461 120.4606 119.1438 121.4228 119.4329 120.9308 124.3073 114.754 120.7716 119.6688 119.5529 111.649 129.3488 118.7869 111.3476 128.777 119.7149 99.9462 118.0024 118.2567 100.3827 102.3338 113.3049 99.1625 96.9922 106.1983 116.7563 117.043 115.9042 121.3958 121.5838 116.8438 101.1443 100.5462 116.7598 106.6693 110.8206 110.4504 109.8443 109.3066 109.6957 111.5265 126.4169 122.0514 112.8759 125.5526 121.3546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 6 6 20 20 20 21 21 21 6 15 21 6 15 20 14 14 16 16 17 17 15 19 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 18 18 18 18 18 18 22 22 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 20 21 15 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 22 19 22 19 22 23 23 24 25 -0.0795 -179.8258 178.9049 -0.8414 0.4048 -178.6524 -178.6712 2.2716 -0.2289 -179.9484 179.5123 -0.2072 0.2202 -179.529 179.9397 0.1905 0.0974 -178.8203 179.8516 0.934 -0.4138 178.6444 178.6017 -2.34 91.3537 -161.1597 -18.5509 -87.7151 19.7716 162.3803 -2.1399 173.1709 172.3764 -12.3128 9.6748 -165.4884 154.2528 -31.0685 -31.5639 143.1148 -6.7242 177.484 -178.6313 0.5482 -3.6609 175.5186 64.3588 -54.2752 -173.8768 -56.7549 -175.3889 65.0096 -173.6125 67.7535 -51.848 157.7601 -95.0036 13.3802 -158.8342 92.6092 -14.5519 82.43 -92.5885 -168.0302 16.9513 -23.9501 161.0313 164.9553 -10.2796 -177.7314 -58.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 350 A 331 A 331 566 350 68 67 1390.9667348788 32 32 32 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 -0.0255180477 0.000000 1.384507 0.000000 2.396419 1.394904 0.000000 2.746795 2.404735 1.394898 0.000000 2.340740 2.747055 2.396515 1.384419 0.000000 1.346144 2.376068 2.756473 2.375961 1.346303 0.000000 3.391160 2.163590 1.091579 2.163580 3.391199 3.848052 0.000000 1.092209 2.193961 3.416687 3.835462 3.290554 2.058319 4.338145 0.000000 2.142334 1.090178 2.172486 3.405208 3.836679 3.354475 2.516607 2.536264 0.000000 3.836406 3.405224 2.172512 1.090168 2.142052 3.354302 2.516651 4.923845 4.327720 0.000000 3.290448 3.835687 3.416857 2.194091 1.092208 2.058364 4.338280 4.115996 4.924079 2.536220 0.000000 4.163900 5.531875 6.259071 5.844170 4.560420 3.564497 7.338843 3.751058 6.188531 6.685147 4.488892 0.000000 4.555964 5.837729 6.250997 5.523753 4.157611 3.560517 7.329985 4.486939 6.678921 6.179630 3.745079 1.481056 0.000000 2.499866 3.788620 4.299303 3.787560 2.498539 1.543025 5.390861 2.591400 4.642109 4.640500 2.588955 2.137096 2.139536 0.000000 3.494735 4.603807 5.060118 4.568758 3.449960 2.785031 6.072412 3.531496 5.372627 5.318358 3.453766 3.253202 3.252960 2.067259 0.000000 3.810448 4.728494 4.877828 4.161848 3.101273 2.888834 5.840546 4.132912 5.609758 4.733028 2.909696 3.985601 3.603681 2.487987 1.093803 0.000000 3.042382 4.062741 4.707234 4.514886 3.610151 2.765252 5.666232 2.957022 4.677366 5.371757 3.923050 3.696998 4.032041 2.453227 1.092998 1.862120 0.000000 4.629243 5.845986 6.390383 5.874058 4.663947 3.933856 7.421713 4.440885 6.556542 6.601395 4.504706 3.002461 3.076558 2.788646 1.381769 2.116607 2.103214 0.000000 4.919301 6.181874 6.923018 6.579060 5.397727 4.462109 7.951407 4.486490 6.754880 7.399186 5.367648 2.948353 3.474697 3.275414 2.166040 3.100889 2.463544 1.096925 0.000000 3.774927 4.934349 5.151261 4.300400 2.924491 2.572797 6.214708 3.997297 5.881052 4.904134 2.440844 2.306324 1.309177 1.458013 2.736015 2.792100 3.521662 3.095715 3.776652 0.000000 2.932231 4.309159 5.161688 4.945381 3.785549 2.582061 6.225274 2.445164 4.911666 5.892404 4.007072 1.310858 2.311787 1.464890 2.777265 3.579138 2.892347 3.018493 2.994760 2.441655 0.000000 5.662552 6.861176 7.233932 6.507306 5.240430 4.752943 8.264869 5.587232 7.663448 7.086088 4.809157 3.516437 3.119197 3.526083 2.359288 2.593799 3.291471 1.320978 2.063216 3.264477 3.911506 0.000000 6.741671 8.019154 8.491362 7.791959 6.477354 5.888625 9.545993 6.511754 8.771302 8.394567 6.021790 3.789828 3.528815 4.497266 3.618215 3.999100 4.439282 2.336139 2.481642 4.120358 4.521207 1.421740 0.000000 7.525769 8.770367 9.113860 8.284258 6.969228 6.551431 10.156764 7.395973 9.588182 8.775590 6.365380 4.556284 3.996898 5.190887 4.373964 4.529976 5.293297 3.224677 3.542698 4.548632 5.376826 2.028518 1.095461 0.000000 6.575781 7.916834 8.480700 7.832716 6.477161 5.769327 9.561577 6.248185 8.637868 8.498637 6.064386 3.079350 2.981891 4.268300 3.869706 4.405080 4.640146 2.640280 2.554990 3.874556 4.027254 2.085559 1.102007 1.798350 0.000000 7.229219 8.490737 9.052633 8.461264 7.195709 6.519040 10.088370 6.901973 9.158169 9.108798 6.840472 4.450153 4.458270 5.183249 4.031114 4.514997 4.665686 2.672368 2.494828 5.034476 5.061664 2.081128 1.102159 1.792529 1.802183 0.000000 5.986443 7.223992 7.514940 6.645893 5.294708 4.916249 8.571290 5.956202 8.098799 7.152641 4.663650 2.671581 1.481620 3.575991 4.447029 4.635155 5.346863 4.018631 4.421270 2.414975 3.739027 3.583550 3.590200 3.687924 2.980337 4.629157 0.000000 6.294883 7.425168 7.509131 6.478927 5.178826 5.088570 8.524224 6.448387 8.381837 6.824764 4.365786 3.574199 2.160128 3.939332 4.723740 4.649032 5.706303 4.455133 5.066460 2.544131 4.454408 3.847488 4.036279 3.902738 3.682472 5.132434 1.119630 0.000000 5.316491 6.680754 7.554588 7.258157 6.008380 4.929617 8.616811 4.677449 7.190551 8.135599 5.970987 1.483321 2.679475 3.556414 4.317961 5.180322 4.642555 3.709516 3.239511 3.738210 2.406507 4.157899 3.951532 4.767546 3.012324 4.387110 3.358562 4.436694 0.000000 5.284603 6.586420 7.603406 7.501718 6.362381 5.170350 8.620879 4.486320 6.942267 8.449929 6.495799 2.177662 3.558811 4.006521 4.890222 5.828776 4.988478 4.442048 3.843686 4.465626 2.619968 5.092471 4.952797 5.827549 4.054813 5.263776 4.354161 5.418765 1.118804 0.000000 6.907513 8.189977 8.582564 7.781198 6.431178 5.942723 9.645968 6.737485 9.000327 8.322033 5.849372 3.130323 2.401919 4.536423 5.341643 5.654363 6.191498 4.688479 4.869558 3.540384 4.377958 4.201908 3.793137 3.830460 2.972796 4.729856 1.205532 2.034563 3.278009 4.262999 0.000000 6.391838 7.770814 8.595905 8.206704 6.901911 5.903267 9.672147 5.782332 8.310430 9.033058 6.734628 2.395874 3.179748 4.434517 4.851692 5.668818 5.295793 3.936010 3.402276 4.375731 3.467360 4.084134 3.469505 4.189589 2.421498 3.817701 3.413264 4.503050 1.207266 2.028506 3.004979 0.000000 C12H13BN3O3(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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8865,-.6161,-1.0012;-4.2707,-.5872,-.9954;-4.9347,-.0809,.1219;-4.1856,.3783,1.2053;-2.8037,.3235,1.1411;-2.1803,-.1627,.0514;-6.0254,-.0486,.15;-2.2827,-1.0092,-1.822;-4.8183,-.9633,-1.8599;-4.665,.7745,2.1007;-2.137,.642,1.9455;1.2029,-1.169,-.4453;1.2414,-.6129,.9269;-.6382,-.18,.001;-.285,1.7059,-.7687;-.6819,2.3071,.0543;-.9164,1.608,-1.6556;1.0751,1.7788,-1.0011;1.5216,1.3672,-1.9146;.0889,-.0897,1.2615;.0139,-1.0469,-.9834;1.9072,2.2583,-.0941;3.2899,1.9906,-.2889;3.8173,2.4222,.5688;3.4761,.9054,-.3351;3.648,2.4687,-1.2151;2.3374,-.6729,1.922;2.048,-.1755,2.8824;2.3094,-1.7088,-1.2727;1.9608,-2.4494,-2.0354;3.4144,-1.1927,1.77;3.4596,-1.3443,-1.2308; 0.7493601 0.2321602 0.2244653 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= 348 348 348 348 348 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -878.888613221121 -878.888613221 1 0.7747 8.704988259815e+02 -4.829161159562e+03 1.688832503529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610322 LenY= 1572487381 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. 0.7747 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9628 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.59D-14 1.01D-09 XBig12= 3.65D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.59D-14 1.01D-09 XBig12= 6.33D+01 2.81D+00. 96 vectors produced by pass 2 Test12= 3.59D-14 1.01D-09 XBig12= 2.50D+00 3.31D-01. 96 vectors produced by pass 3 Test12= 3.59D-14 1.01D-09 XBig12= 6.86D-02 4.86D-02. 96 vectors produced by pass 4 Test12= 3.59D-14 1.01D-09 XBig12= 1.48D-03 5.87D-03. 96 vectors produced by pass 5 Test12= 3.59D-14 1.01D-09 XBig12= 1.93D-05 4.18D-04. 96 vectors produced by pass 6 Test12= 3.59D-14 1.01D-09 XBig12= 2.02D-07 3.68D-05. 78 vectors produced by pass 7 Test12= 3.59D-14 1.01D-09 XBig12= 1.86D-09 2.86D-06. 26 vectors produced by pass 8 Test12= 3.59D-14 1.01D-09 XBig12= 1.43D-11 2.71D-07. 3 vectors produced by pass 9 Test12= 3.59D-14 1.01D-09 XBig12= 1.10D-13 2.67D-08. 2 vectors produced by pass 10 Test12= 3.59D-14 1.01D-09 XBig12= 1.01D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 781 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.37 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -878.8886132 0.774708 0. 0.750262 2.708E-9 9.444E-6 0.2446703 0.2623211 -878.6262921 -878.6253479 -878.6909401 9.0148562,-6.130599,-2.8842572,9.0847552,-3.0569486,1.180057 C01 [X(C12H13B1N3O3)] -4.1619034 1.1851519 -0.5593204 -0.3348956 -0.0416381 -0.1813902 -0.0820754 0.0603281 0.0148225 -0.4058372 0.0460812 0.0188155 0.1515305 0.0975942 0.2739753 0.0532317 -0.0966603 0.0253941 0.0930377 0.0264494 -0.0547691 -0.2835319 0.01939 0.0089559 -0.0005563 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-0.0843234 -0.0669038 -0.0142927 -0.0008174 -0.0934964 0.0043828 0.0951343 0.079577 0.0104657 0.0213506 0.045577 0.0529254 -0.051129 -0.0503673 -0.0023537 -0.0408232 0.0334414 0.0683354 0.1293983 0.13249 -0.0809155 1.4403822 -0.5443129 0.5677195 -0.2926907 0.3332905 0.1356133 0.6562981 -0.1141716 1.1509332 0.0339057 0.028122 0.0950552 -0.0190856 0.0057794 -0.1348423 -0.058423 -0.0423086 -0.2207793 1.5177413 -0.290746 -0.2746497 -0.283547 0.7165438 0.4336149 -0.5167292 0.6378497 0.6417647 0.0199664 -0.0917515 -0.0798684 0.0071901 -0.10049 -0.1192674 0.0549817 -0.2117499 -0.1159394 -1.2497764 0.4179214 -0.4200593 0.3667405 -0.4651275 0.1004598 -0.1568341 0.0262111 -0.5197985 -1.3579171 0.2590557 0.2327734 -0.0810441 -0.4788239 -0.1143007 0.1798112 -0.1686371 -0.3961958 317.1959938|-9.8261852|145.2340818|2.3065372|6.9932575|153.6927805 0.000002156 0.000001371 0.000002561 -0.000001740 0.000000364 -0.000000310 0.000002663 0.000000017 0.000000101 -0.000002127 -0.000000735 -0.000000547 0.000002742 -0.000000816 -0.000002345 -0.000011862 -0.000001291 0.000000479 -0.000000064 -0.000000531 -0.000000219 -0.000000151 0.000000328 -0.000000842 0.000000208 -0.000000070 -0.000000276 -0.000000068 -0.000000877 -0.000000388 0.000000237 -0.000000625 -0.000000646 -0.000016330 0.000003437 -0.000012953 -0.000019513 0.000008828 0.000012716 -0.000007141 0.000005993 -0.000004738 -0.000041166 -0.000003093 0.000007823 -0.000002838 0.000001483 0.000003622 -0.000003961 0.000003042 -0.000002558 0.000029318 -0.000014900 -0.000031902 0.000001076 0.000000683 -0.000000144 0.000024272 -0.000006842 0.000011434 0.000021579 -0.000009547 -0.000004231 0.000026266 0.000012479 0.000023908 -0.000012817 0.000004602 0.000001261 0.000001075 0.000000068 0.000000816 0.000001848 -0.000000869 -0.000003759 0.000001599 -0.000000761 -0.000000547 0.000007806 -0.000000394 0.000005164 -0.000000068 -0.000000524 -0.000000563 0.000008648 -0.000001816 -0.000005522 0.000000003 0.000000727 -0.000000089 -0.000005048 -0.000001656 -0.000002574 -0.000006602 0.000001927 0.000005269 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8873,-.6134,-1.003;-4.2715,-.5852,-.9965;-4.9352,-.0837,.1232;-4.1859,.3714,1.2081;-2.804,.3176,1.143;-2.1809,-.1639,.0511;-6.026,-.0521,.1519;-2.2837,-1.0028,-1.8257;-4.8193,-.9581,-1.8622;-4.6651,.7638,2.1053;-2.1371,.6332,1.9484;1.2027,-1.1663,-.4512;1.2415,-.6158,.9232;-.6388,-.1801,-.0001;-.2869,1.709,-.7624;-.6837,2.3067,.0633;-.9187,1.6144,-1.6493;1.073,1.7836,-.9951;1.5194,1.3759,-1.9105;.0889,-.0945,1.2605;.0133,-1.0427,-.9883;1.9053,2.2598,-.0866;3.2881,1.9937,-.283;3.8157,2.422,.5762;3.4748,.9088,-.3337;3.6455,2.4757,-1.2075;2.338,-.6792,1.9176;2.0487,-.1859,2.8801;2.309,-1.7022,-1.2813;1.9605,-2.4399,-2.0468;3.4152,-1.1979,1.7629;3.459,-1.3373,-1.2385; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C12H13BN3O3)] 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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8873,-.6134,-1.003;-4.2715,-.5852,-.9965;-4.9352,-.0837,.1232;-4.1859,.3714,1.2081;-2.804,.3176,1.143;-2.1809,-.1639,.0511;-6.026,-.0521,.1519;-2.2837,-1.0028,-1.8257;-4.8193,-.9581,-1.8622;-4.6651,.7638,2.1053;-2.1371,.6332,1.9484;1.2027,-1.1663,-.4512;1.2415,-.6158,.9232;-.6388,-.1801,-.0001;-.2869,1.709,-.7624;-.6837,2.3067,.0633;-.9187,1.6144,-1.6493;1.073,1.7836,-.9951;1.5194,1.3759,-1.9105;.0889,-.0945,1.2605;.0133,-1.0427,-.9883;1.9053,2.2598,-.0866;3.2881,1.9937,-.283;3.8157,2.422,.5762;3.4748,.9088,-.3337;3.6455,2.4757,-1.2075;2.338,-.6792,1.9176;2.0487,-.1859,2.8801;2.309,-1.7022,-1.2813;1.9605,-2.4399,-2.0468;3.4152,-1.1979,1.7629;3.459,-1.3373,-1.2385; chk=4_TS_OMe.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 16 12 1 1 1 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 2 2 0 0 1 1 1 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_TS_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 879 A 771 A 771 1190 879 68 67 1390.9667348788 32 32 32 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 -0.0255180477 0.000000 1.384507 0.000000 2.396419 1.394904 0.000000 2.746795 2.404735 1.394898 0.000000 2.340740 2.747055 2.396515 1.384419 0.000000 1.346144 2.376068 2.756473 2.375961 1.346303 0.000000 3.391160 2.163590 1.091579 2.163580 3.391199 3.848052 0.000000 1.092209 2.193961 3.416687 3.835462 3.290554 2.058319 4.338145 0.000000 2.142334 1.090178 2.172486 3.405208 3.836679 3.354475 2.516607 2.536264 0.000000 3.836406 3.405224 2.172512 1.090168 2.142052 3.354302 2.516651 4.923845 4.327720 0.000000 3.290448 3.835687 3.416857 2.194091 1.092208 2.058364 4.338280 4.115996 4.924079 2.536220 0.000000 4.163900 5.531875 6.259071 5.844170 4.560420 3.564497 7.338843 3.751058 6.188531 6.685147 4.488892 0.000000 4.555964 5.837729 6.250997 5.523753 4.157611 3.560517 7.329985 4.486939 6.678921 6.179630 3.745079 1.481056 0.000000 2.499866 3.788620 4.299303 3.787560 2.498539 1.543025 5.390861 2.591400 4.642109 4.640500 2.588955 2.137096 2.139536 0.000000 3.494735 4.603807 5.060118 4.568758 3.449960 2.785031 6.072412 3.531496 5.372627 5.318358 3.453766 3.253202 3.252960 2.067259 0.000000 3.810448 4.728494 4.877828 4.161848 3.101273 2.888834 5.840546 4.132912 5.609758 4.733028 2.909696 3.985601 3.603681 2.487987 1.093803 0.000000 3.042382 4.062741 4.707234 4.514886 3.610151 2.765252 5.666232 2.957022 4.677366 5.371757 3.923050 3.696998 4.032041 2.453227 1.092998 1.862120 0.000000 4.629243 5.845986 6.390383 5.874058 4.663947 3.933856 7.421713 4.440885 6.556542 6.601395 4.504706 3.002461 3.076558 2.788646 1.381769 2.116607 2.103214 0.000000 4.919301 6.181874 6.923018 6.579060 5.397727 4.462109 7.951407 4.486490 6.754880 7.399186 5.367648 2.948353 3.474697 3.275414 2.166040 3.100889 2.463544 1.096925 0.000000 3.774927 4.934349 5.151261 4.300400 2.924491 2.572797 6.214708 3.997297 5.881052 4.904134 2.440844 2.306324 1.309177 1.458013 2.736015 2.792100 3.521662 3.095715 3.776652 0.000000 2.932231 4.309159 5.161688 4.945381 3.785549 2.582061 6.225274 2.445164 4.911666 5.892404 4.007072 1.310858 2.311787 1.464890 2.777265 3.579138 2.892347 3.018493 2.994760 2.441655 0.000000 5.662552 6.861176 7.233932 6.507306 5.240430 4.752943 8.264869 5.587232 7.663448 7.086088 4.809157 3.516437 3.119197 3.526083 2.359288 2.593799 3.291471 1.320978 2.063216 3.264477 3.911506 0.000000 6.741671 8.019154 8.491362 7.791959 6.477354 5.888625 9.545993 6.511754 8.771302 8.394567 6.021790 3.789828 3.528815 4.497266 3.618215 3.999100 4.439282 2.336139 2.481642 4.120358 4.521207 1.421740 0.000000 7.525769 8.770367 9.113860 8.284258 6.969228 6.551431 10.156764 7.395973 9.588182 8.775590 6.365380 4.556284 3.996898 5.190887 4.373964 4.529976 5.293297 3.224677 3.542698 4.548632 5.376826 2.028518 1.095461 0.000000 6.575781 7.916834 8.480700 7.832716 6.477161 5.769327 9.561577 6.248185 8.637868 8.498637 6.064386 3.079350 2.981891 4.268300 3.869706 4.405080 4.640146 2.640280 2.554990 3.874556 4.027254 2.085559 1.102007 1.798350 0.000000 7.229219 8.490737 9.052633 8.461264 7.195709 6.519040 10.088370 6.901973 9.158169 9.108798 6.840472 4.450153 4.458270 5.183249 4.031114 4.514997 4.665686 2.672368 2.494828 5.034476 5.061664 2.081128 1.102159 1.792529 1.802183 0.000000 5.986443 7.223992 7.514940 6.645893 5.294708 4.916249 8.571290 5.956202 8.098799 7.152641 4.663650 2.671581 1.481620 3.575991 4.447029 4.635155 5.346863 4.018631 4.421270 2.414975 3.739027 3.583550 3.590200 3.687924 2.980337 4.629157 0.000000 6.294883 7.425168 7.509131 6.478927 5.178826 5.088570 8.524224 6.448387 8.381837 6.824764 4.365786 3.574199 2.160128 3.939332 4.723740 4.649032 5.706303 4.455133 5.066460 2.544131 4.454408 3.847488 4.036279 3.902738 3.682472 5.132434 1.119630 0.000000 5.316491 6.680754 7.554588 7.258157 6.008380 4.929617 8.616811 4.677449 7.190551 8.135599 5.970987 1.483321 2.679475 3.556414 4.317961 5.180322 4.642555 3.709516 3.239511 3.738210 2.406507 4.157899 3.951532 4.767546 3.012324 4.387110 3.358562 4.436694 0.000000 5.284603 6.586420 7.603406 7.501718 6.362381 5.170350 8.620879 4.486320 6.942267 8.449929 6.495799 2.177662 3.558811 4.006521 4.890222 5.828776 4.988478 4.442048 3.843686 4.465626 2.619968 5.092471 4.952797 5.827549 4.054813 5.263776 4.354161 5.418765 1.118804 0.000000 6.907513 8.189977 8.582564 7.781198 6.431178 5.942723 9.645968 6.737485 9.000327 8.322033 5.849372 3.130323 2.401919 4.536423 5.341643 5.654363 6.191498 4.688479 4.869558 3.540384 4.377958 4.201908 3.793137 3.830460 2.972796 4.729856 1.205532 2.034563 3.278009 4.262999 0.000000 6.391838 7.770814 8.595905 8.206704 6.901911 5.903267 9.672147 5.782332 8.310430 9.033058 6.734628 2.395874 3.179748 4.434517 4.851692 5.668818 5.295793 3.936010 3.402276 4.375731 3.467360 4.084134 3.469505 4.189589 2.421498 3.817701 3.413264 4.503050 1.207266 2.028506 3.004979 0.000000 C12H13BN3O3(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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/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;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.8865,-.6161,-1.0012;-4.2707,-.5872,-.9954;-4.9347,-.0809,.1219;-4.1856,.3783,1.2053;-2.8037,.3235,1.1411;-2.1803,-.1627,.0514;-6.0254,-.0486,.15;-2.2827,-1.0092,-1.822;-4.8183,-.9633,-1.8599;-4.665,.7745,2.1007;-2.137,.642,1.9455;1.2029,-1.169,-.4453;1.2414,-.6129,.9269;-.6382,-.18,.001;-.285,1.7059,-.7687;-.6819,2.3071,.0543;-.9164,1.608,-1.6556;1.0751,1.7788,-1.0011;1.5216,1.3672,-1.9146;.0889,-.0897,1.2615;.0139,-1.0469,-.9834;1.9072,2.2583,-.0941;3.2899,1.9906,-.2889;3.8173,2.4222,.5688;3.4761,.9054,-.3351;3.648,2.4687,-1.2151;2.3374,-.6729,1.922;2.048,-.1755,2.8824;2.3094,-1.7088,-1.2727;1.9608,-2.4494,-2.0354;3.4144,-1.1927,1.77;3.4596,-1.3443,-1.2308; 0.7493601 0.2321602 0.2244653 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= 869 869 869 869 869 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -879.406552950836 -879.627473163114 -0.220920212279 -879.855982389149 -0.228509226034 -879.856293805601 -0.000311416452 -879.856350700551 -0.000056894949 -879.856373920156 -0.000023219605 -879.856378067774 -0.000004147618 -879.856380882793 -0.000002815019 -879.856382867247 -0.000001984455 -879.856384164757 -0.000001297510 -879.856384399107 -0.000000234350 -879.856384456248 -0.000000057141 -879.856384477922 -0.000000021674 -879.856384484237 -0.000000006315 -879.856384486009 -0.000000001771 -879.856384486372 -0.000000000363 -879.856384486581 -0.000000000210 -879.856384486618 -0.000000000037 -879.856384486652 -0.000000000034 -879.856384487 19 0.7744 8.755437970757e+02 -4.835850631777e+03 1.689509233384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571299944 LenY= 1570526424 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. 0.7744 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 C C C C C N H H H H H C C B C H H C H N N O C H H H C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 1 13 1 17 17 0.00327 -0.00375 0.00367 -0.00373 0.00332 -0.01633 -0.00080 -0.00068 0.00031 0.00031 -0.00068 -0.00284 -0.00012 0.02726 0.00079 0.00202 0.00272 0.01833 -0.00541 -0.00287 0.00587 0.02206 0.00009 -0.00012 0.00103 0.00105 -0.00739 -0.00015 -0.00591 -0.00011 0.00550 0.00753 3.67505 -4.21044 4.12669 -4.18821 3.72915 -5.27678 -3.58502 -3.02688 1.38791 1.38688 -3.05814 -3.18765 -0.13283 39.10353 0.88988 9.02035 12.17585 20.60558 -24.19968 -0.92703 1.89692 -13.37295 0.09720 -0.51833 4.62135 4.68847 -8.31013 -0.66617 -6.64198 -0.51128 -3.33472 -4.56543 1.31135 -1.50239 1.47250 -1.49446 1.33065 -1.88288 -1.27923 -1.08007 0.49524 0.49487 -1.09122 -1.13743 -0.04740 13.95311 0.31753 3.21869 4.34465 7.35258 -8.63505 -0.33079 0.67687 -4.77180 0.03468 -0.18495 1.64901 1.67296 -2.96526 -0.23771 -2.37002 -0.18244 -1.18991 -1.62906 1.22586 -1.40445 1.37651 -1.39704 1.24391 -1.76014 -1.19583 -1.00966 0.46296 0.46261 -1.02009 -1.06329 -0.04431 13.04353 0.29683 3.00887 4.06143 6.87328 -8.07214 -0.30923 0.63275 -4.46074 0.03242 -0.17290 1.54152 1.56391 -2.77196 -0.22221 -2.21553 -0.17055 -1.11234 -1.52286 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 -0.022172 0.014366 -0.027246 0.014289 -0.022719 0.021405 0.004485 0.002415 0.001881 0.001851 0.001567 -0.034707 -0.044617 -0.038886 0.067210 0.008477 0.008130 -0.205440 -0.019295 -0.072204 -0.130576 -0.245216 0.009454 0.004213 0.006481 0.004886 0.006618 -0.000985 0.005743 -0.000688 -0.051435 -0.042006 0.038740 -0.019620 0.043855 -0.019721 0.036171 -0.038308 -0.000818 -0.002676 -0.001123 -0.001099 -0.001556 0.060676 0.093590 0.059895 -0.087759 -0.000717 -0.002208 0.301516 0.004831 0.123162 0.220264 0.358734 -0.003792 -0.001615 -0.001662 -0.002021 -0.010323 -0.002457 -0.001814 0.000260 0.117228 0.103400 -0.016568 0.005254 -0.016609 0.005432 -0.013451 0.016903 -0.003668 0.000261 -0.000758 -0.000752 -0.000011 -0.025968 -0.048973 -0.021009 0.020549 -0.007761 -0.005922 -0.096076 0.014464 -0.050958 -0.089688 -0.113518 -0.005662 -0.002598 -0.004819 -0.002866 0.003705 0.003442 -0.003929 0.000428 -0.065793 -0.061394 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 0.000539 -0.001126 0.001796 -0.000761 0.000454 0.002745 -0.000163 -0.000110 -0.000263 0.000092 -0.000463 0.035147 0.066166 0.032588 -0.015015 -0.001709 -0.003231 -0.039295 -0.009352 0.105965 0.165830 0.012012 0.002679 0.002074 -0.000018 0.002360 -0.006576 0.000064 -0.001777 -0.001720 0.100216 -0.078537 -0.000118 -0.000225 -0.000981 0.000729 -0.000895 -0.001661 -0.000292 0.000919 -0.000470 0.000332 -0.000292 -0.016267 -0.022860 -0.016218 0.003420 -0.000204 -0.001774 0.016430 -0.016552 -0.060021 -0.070928 -0.011219 -0.000995 0.002970 0.000148 -0.002416 0.004741 0.002856 -0.002444 -0.002032 -0.037774 0.029647 -0.027469 0.013750 -0.032997 0.013531 -0.029727 0.029708 -0.001549 0.000764 0.000202 0.000195 0.001616 -0.056089 -0.063511 -0.042870 0.061778 -0.001776 -0.003848 -0.232662 0.002369 -0.118777 -0.197718 -0.302536 0.000567 0.000249 -0.000613 -0.000677 0.003666 0.000387 0.006872 0.003000 -0.084591 -0.070042 -0.0167 0.3812 0.9243 0.9998 -6.0E-4 0.0183 0.0075 0.9245 -0.3811 -0.0279 -0.0222 0.0501 -3.743 -2.976 6.719 -1.336 -1.062 2.397 -1.249 -0.993 2.241 1 C 13 0.0234 0.9139 -0.4052 0.2045 0.3924 0.8968 0.9786 -0.1038 -0.1777 -0.0257 0.0112 0.0145 -3.455 1.505 1.949 -1.233 0.537 0.696 -1.152 0.502 0.65 2 C 13 0.0455 0.4014 0.9148 0.9987 -0.0401 -0.0321 0.0238 0.915 -0.4027 -0.0311 -0.0273 0.0584 -4.178 -3.662 7.84 -1.491 -1.307 2.797 -1.394 -1.221 2.615 3 C 13 0.0248 0.9164 -0.3996 -0.1193 0.3996 0.9089 0.9926 0.0252 0.1192 -0.0256 0.0113 0.0144 -3.441 1.514 1.927 -1.228 0.54 0.687 -1.148 0.505 0.643 4 C 13 0.1299 0.419 0.8986 0.9915 -0.0648 -0.1131 0.0109 0.9057 -0.4239 -0.0274 -0.0226 0.0501 -3.682 -3.039 6.721 -1.314 -1.084 2.398 -1.228 -1.014 2.242 5 C 13 -0.0436 0.9157 -0.3994 0.9977 0.0603 0.0293 -0.0509 0.3972 0.9163 -0.0514 0.0215 0.0299 -1.982 0.83 1.152 -0.707 0.296 0.411 -0.661 0.277 0.384 6 N 14 0.0376 0.4018 0.9149 0.0068 0.9155 -0.4023 0.9993 -0.0213 -0.0317 -0.0044 -1.0E-4 0.0045 -2.326 -0.074 2.4 -0.83 -0.026 0.856 -0.776 -0.025 0.801 7 H 1 0.0639 0.9653 -0.2531 -0.3491 0.2592 0.9005 0.9349 0.0308 0.3535 -0.0029 1.0E-4 0.0028 -1.539 0.067 1.472 -0.549 0.024 0.525 -0.513 0.022 0.491 8 H 1 0.0194 0.9214 -0.3882 0.1974 0.3771 0.9049 0.9801 -0.0942 -0.1745 -0.0012 -8.0E-4 0.002 -0.647 -0.414 1.061 -0.231 -0.148 0.379 -0.216 -0.138 0.354 9 H 1 0.0184 0.9073 -0.4201 -0.1315 0.4187 0.8985 0.9911 0.0387 0.127 -0.0012 -7.0E-4 0.0019 -0.634 -0.379 1.012 -0.226 -0.135 0.361 -0.211 -0.126 0.338 10 H 1 0.0575 0.8487 -0.5257 0.4978 0.432 0.752 0.8654 -0.3049 -0.3976 -0.0026 7.0E-4 0.0019 -1.381 0.386 0.995 -0.493 0.138 0.355 -0.461 0.129 0.332 11 H 1 -0.1066 0.4643 0.8792 0.9548 -0.1989 0.2208 0.2774 0.8631 -0.4221 -0.0536 -0.0458 0.0994 -7.195 -6.145 13.339 -2.567 -2.193 4.76 -2.4 -2.05 4.449 12 C 13 -0.4557 0.4664 0.7581 0.8192 -0.1134 0.5622 0.3482 0.8773 -0.3304 -0.0743 -0.0695 0.1438 -9.971 -9.322 19.293 -3.558 -3.326 6.884 -3.326 -3.109 6.435 13 C 13 0.9452 -0.1729 0.277 -0.1776 0.4396 0.8805 0.274 0.8814 -0.3848 -0.0496 -0.0391 0.0887 -8.492 -6.701 15.193 -3.03 -2.391 5.421 -2.833 -2.235 5.068 14 B 11 0.0817 0.9084 -0.41 0.1486 0.3957 0.9063 0.9855 -0.1349 -0.1027 -0.117 0.0481 0.0689 -15.7 6.453 9.247 -5.602 2.302 3.3 -5.237 2.152 3.084 15 C 13 0.0363 0.2385 0.9705 0.1746 0.9547 -0.2411 0.984 -0.1782 0.007 -0.0082 -6.0E-4 0.0088 -4.378 -0.31 4.687 -1.562 -0.111 1.673 -1.46 -0.103 1.564 16 H 1 0.1888 0.5531 0.8115 0.1846 0.7916 -0.5825 0.9645 -0.2598 -0.0474 -0.009 -1.0E-4 0.0091 -4.779 -0.069 4.849 -1.705 -0.025 1.73 -1.594 -0.023 1.617 17 H 1 0.9614 0.172 0.2148 -0.2664 0.3865 0.883 -0.0688 0.9061 -0.4174 -0.2088 -0.2029 0.4117 -28.019 -27.225 55.244 -9.998 -9.715 19.712 -9.346 -9.081 18.427 18 C 13 0.9098 0.235 0.3421 -0.0929 0.9187 -0.3839 -0.4045 0.3175 0.8577 -0.0279 0.0048 0.0231 -14.904 2.554 12.35 -5.318 0.911 4.407 -4.971 0.852 4.119 19 H 1 0.8517 -0.1205 0.51 -0.3697 0.5515 0.7477 0.3714 0.8254 -0.4252 -0.1231 -0.1089 0.232 -4.749 -4.2 8.949 -1.695 -1.499 3.193 -1.584 -1.401 2.985 20 N 14 0.8017 -0.4829 -0.3523 0.4966 0.2099 0.8422 0.3328 0.8502 -0.4081 -0.1993 -0.1808 0.3801 -7.686 -6.972 14.659 -2.743 -2.488 5.231 -2.564 -2.326 4.89 21 N 14 0.2726 0.417 0.8671 0.9619 -0.1377 -0.2362 0.0209 0.8984 -0.4386 -0.2625 -0.2442 0.5067 18.997 17.669 -36.665 6.778 6.305 -13.083 6.337 5.894 -12.23 22 O 17 0.1247 -0.3806 0.9163 -0.151 0.9054 0.3967 0.9806 0.1879 -0.0554 -0.006 -0.004 0.01 -0.81 -0.535 1.345 -0.289 -0.191 0.48 -0.27 -0.179 0.449 23 C 13 -0.3928 0.2666 0.8801 -0.1439 0.9274 -0.3452 0.9083 0.2622 0.326 -0.0038 -0.002 0.0059 -2.053 -1.083 3.136 -0.733 -0.386 1.119 -0.685 -0.361 1.046 24 H 1 -0.0125 0.1839 0.9829 0.0056 0.9829 -0.1839 0.9999 -0.0032 0.0133 -0.0049 -0.0015 0.0065 -2.634 -0.825 3.459 -0.94 -0.295 1.234 -0.878 -0.275 1.154 25 H 1 0.2744 0.0026 0.9616 -0.2728 0.9591 0.0753 0.9221 0.2829 -0.2639 -0.0036 -0.0027 0.0063 -1.898 -1.464 3.362 -0.677 -0.523 1.2 -0.633 -0.489 1.122 26 H 1 0.3489 0.8949 -0.2783 -0.3817 0.4069 0.8299 0.8559 -0.1833 0.4836 -0.014 0.0033 0.0107 -1.882 0.446 1.437 -0.672 0.159 0.513 -0.628 0.149 0.479 27 C 13 0.4835 0.8281 -0.2838 0.7574 -0.5583 -0.3386 0.4388 0.0512 0.8971 -0.0026 -0.0023 0.0049 -1.362 -1.232 2.594 -0.486 -0.44 0.925 -0.454 -0.411 0.865 28 H 1 0.0465 -0.6429 0.7645 0.6004 0.6297 0.493 0.7984 -0.4361 -0.4153 -0.0099 0.0019 0.008 -1.323 0.251 1.071 -0.472 0.09 0.382 -0.441 0.084 0.357 29 C 13 0.212 -0.6325 0.745 0.8702 0.4691 0.1506 -0.4447 0.6164 0.6498 -0.0027 -0.002 0.0047 -1.439 -1.049 2.489 -0.514 -0.374 0.888 -0.48 -0.35 0.83 30 H 1 -0.4851 0.5031 0.7153 0.7795 -0.1221 0.6144 0.3964 0.8556 -0.3329 -0.0997 -0.0969 0.1966 7.212 7.012 -14.224 2.573 2.502 -5.076 2.406 2.339 -4.745 31 O 17 PT10316.500S 2024-06-26T14:03:02.000 -19.30144 -19.22814 -19.22309 -14.53992 -14.38816 -14.38798 -10.38314 -10.38288 -10.36287 -10.36164 -10.35356 -10.35132 -10.35113 -10.34799 -10.33123 -10.30657 -10.30494 -10.28626 -6.85369 -1.19498 -1.13343 -1.13257 -1.12676 -1.03322 -0.96743 -0.93602 -0.92305 -0.88166 -0.79930 -0.79287 -0.78766 -0.77676 -0.72775 -0.70392 -0.68710 -0.66328 -0.63405 -0.61766 -0.61334 -0.60327 -0.58207 -0.57898 -0.57410 -0.56811 -0.55637 -0.55460 -0.53237 -0.52588 -0.50403 -0.50212 -0.50005 -0.49678 -0.48488 -0.47364 -0.47053 -0.46533 -0.45914 -0.43820 -0.42690 -0.41784 -0.39968 -0.37598 -0.35395 -0.33770 -0.32548 -0.31798 -0.31117 -0.22110 -0.03840 -0.00252 0.02377 0.03057 0.09387 0.09784 0.12225 0.12595 0.13532 0.14124 0.14648 0.14925 0.16050 0.16575 0.16803 0.17546 0.18020 0.18770 0.19208 0.19744 0.20368 0.20559 0.22049 0.23170 0.23337 0.23799 0.24152 0.25244 0.25710 0.26430 0.26710 0.27168 0.28430 0.28758 0.29108 0.29521 0.29708 0.30096 0.31092 0.31676 0.31931 0.33211 0.33857 0.34740 0.35401 0.35709 0.36826 0.37247 0.37618 0.38133 0.38550 0.38751 0.39992 0.40445 0.40869 0.41629 0.41903 0.43083 0.43534 0.43753 0.44093 0.44808 0.44917 0.45805 0.46164 0.46403 0.46772 0.47101 0.47240 0.48126 0.48865 0.49361 0.49512 0.49870 0.50075 0.50602 0.51041 0.52134 0.52376 0.52556 0.52822 0.53500 0.53962 0.54315 0.55494 0.55669 0.56084 0.57593 0.57891 0.58427 0.59029 0.59551 0.60235 0.61170 0.61880 0.62528 0.62925 0.64055 0.64486 0.65093 0.65658 0.66288 0.66682 0.67710 0.68216 0.69012 0.69754 0.70168 0.71001 0.71454 0.72085 0.72232 0.73310 0.73845 0.74242 0.75532 0.76274 0.76975 0.77440 0.78246 0.78326 0.79706 0.80071 0.81781 0.82536 0.82912 0.83300 0.84235 0.85474 0.86279 0.87075 0.87128 0.87989 0.88673 0.89530 0.90083 0.90832 0.91117 0.92198 0.93344 0.93782 0.94461 0.94781 0.96163 0.97397 0.98193 0.98449 0.99812 0.99971 1.00530 1.00857 1.01528 1.02916 1.03106 1.04116 1.04798 1.05330 1.06181 1.07517 1.08019 1.08435 1.09624 1.09807 1.10650 1.11494 1.12413 1.13108 1.13869 1.14943 1.15820 1.16087 1.17067 1.17473 1.18259 1.18463 1.19620 1.19782 1.20937 1.21441 1.21577 1.22342 1.22891 1.23657 1.24404 1.25932 1.27078 1.27645 1.28004 1.29243 1.30084 1.31593 1.32311 1.33771 1.34117 1.34910 1.35399 1.36136 1.36584 1.37248 1.37896 1.38238 1.38975 1.40635 1.40728 1.41093 1.41334 1.42601 1.44903 1.44991 1.46537 1.47372 1.47673 1.48951 1.49685 1.50442 1.50673 1.50822 1.52148 1.52569 1.53418 1.54052 1.54875 1.55168 1.55481 1.56405 1.56956 1.57096 1.57871 1.58254 1.58779 1.59937 1.61294 1.62686 1.63443 1.64546 1.64980 1.65676 1.66834 1.67759 1.67933 1.69386 1.69950 1.70644 1.72343 1.72788 1.73318 1.74137 1.74843 1.75036 1.75473 1.76022 1.77171 1.81005 1.81887 1.82839 1.83639 1.83834 1.85096 1.85814 1.86322 1.86997 1.89231 1.89625 1.90137 1.90825 1.92982 1.93855 1.95859 1.96153 1.97259 1.98218 1.99348 2.01173 2.02647 2.04008 2.05335 2.06610 2.07643 2.08206 2.09195 2.09751 2.10720 2.12300 2.13716 2.14211 2.14973 2.16284 2.17066 2.19774 2.20578 2.21893 2.23155 2.23944 2.24588 2.25605 2.27898 2.29203 2.29753 2.31426 2.32809 2.34250 2.34789 2.36278 2.37605 2.38112 2.39211 2.41118 2.41615 2.42375 2.42762 2.43480 2.45490 2.46136 2.47140 2.49396 2.50335 2.51128 2.53382 2.53482 2.56322 2.58003 2.59211 2.61697 2.61772 2.63905 2.64748 2.66675 2.67123 2.68627 2.69527 2.69915 2.70946 2.72143 2.72476 2.73329 2.74066 2.75169 2.75849 2.76645 2.78185 2.78662 2.79659 2.82494 2.82893 2.83371 2.84752 2.85247 2.85591 2.86204 2.86658 2.87940 2.88608 2.90142 2.91050 2.91336 2.92343 2.93001 2.93617 2.94617 2.95212 2.95612 2.96594 2.97729 2.99309 2.99846 3.00155 3.01136 3.01402 3.02790 3.03519 3.03632 3.04578 3.04899 3.06015 3.06545 3.07192 3.07516 3.07950 3.09223 3.09392 3.10726 3.10883 3.11648 3.12431 3.13103 3.14104 3.15132 3.15542 3.15890 3.16316 3.17215 3.17633 3.18208 3.18616 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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) GINC-NODO02 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-879.8563845 S2=0.77439 S2-1=0. 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