Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 54 55 290 (5D, 7F) def2SVP 87 87 C1[X(C11H16BN2O)] C1[X(C11H16BN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 186.94149999999993 0 2 AuxInfo=1/0/N:7,26,22,24,20,21,1,13,15,4,11,30,19,12,6/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nCHHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHB4H/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s1s11s20s21;s26;/rC:-.2315,-1.3084,-1.0958;.2476,-2.1599,-.5863;.1977,-1.1791,-2.1015;-1.6759,-1.4496,-1.123;-2.2943,-.7189,-1.6616;-2.2449,-2.0162,-.0251;-3.5773,-1.6726,.2158;-4.2237,-1.9093,-.6499;-3.9235,-2.2549,1.0806;-3.6744,-.5962,.4492;1.7374,.0548,.0835;2.7504,.3692,-.7507;3.6845,-.8079,.8431;1.8012,-1.0376,1.8415;3.9546,-.1502,-.3117;2.6054,.9283,-1.5815;4.3357,-1.3544,1.5174;4.8885,-.0074,-.8454;2.3274,-.6627,1.0625;-.1549,1.542,-1.0801;-.6594,.3447,1.2225;-1.1321,2.412,-.7888;.3513,1.6926,-2.0479;-1.6121,1.2641,1.4334;-.5405,-.4155,2.0099;-1.9604,2.3641,.4666;-1.3839,3.226,-1.4819;-2.2106,1.2487,2.3544;-1.8963,3.3418,.9836;.1853,.3081,-.1293;-3.0305,2.2814,.1907; /usr/local/CompChem/Gaussian/g16/g16 Output=53_OlefOMe_TS.log chk=53_OlefOMe_TS.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 12 1 1 12 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 30 5 6 7 8 9 10 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.1019 1.1011 1.4516 1.9289 1.0984 1.3602 1.397 1.106 1.0985 1.1057 1.3494 1.3496 1.5869 1.383 1.0118 1.3561 1.0851 1.3823 1.0121 1.085 1.3404 1.1025 1.5945 1.3406 1.1009 1.5945 1.5048 1.0984 1.5053 1.0985 1.1079 1.1082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 1 1 1 11 11 20 1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 3 4 30 4 30 30 5 6 6 7 8 9 10 9 10 10 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 11 20 21 20 21 21 110.0956 111.4802 108.7855 112.4634 105.9637 107.8133 120.3138 116.2061 115.94 115.8338 111.7016 107.8186 111.0736 108.5726 108.799 108.8007 104.1283 127.8895 127.5684 111.7115 121.9185 126.3669 130.8312 106.2496 122.9186 106.2003 122.9438 130.8551 111.7076 121.8698 126.4207 115.908 121.8866 122.0806 115.9639 121.7088 122.2255 124.1918 120.7291 115.0784 124.3683 120.6265 115.0029 115.5765 109.2275 109.041 109.3801 109.1948 103.7626 98.3242 107.6789 109.2414 114.3418 114.0865 112.0067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 3 3 30 30 2 2 2 3 3 3 4 4 4 1 5 4 4 4 19 19 30 30 12 12 30 30 12 12 12 19 19 19 11 11 16 16 17 17 19 19 15 15 17 17 23 23 30 30 22 22 22 23 23 23 25 25 30 30 24 24 24 25 25 25 20 20 20 27 27 27 21 21 21 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 4 4 4 4 4 4 30 30 30 30 30 30 30 30 30 6 6 7 7 7 12 12 12 12 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 5 6 11 20 21 11 20 21 11 20 21 7 7 8 9 10 15 16 15 16 13 14 13 14 1 20 21 1 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 1 11 21 1 11 21 26 28 26 28 1 11 20 1 11 20 24 29 31 24 29 31 22 29 31 22 29 31 -175.4528 36.0586 -51.2411 160.2703 65.211 -83.2775 45.4467 164.384 -73.7583 -72.8983 46.039 167.8968 166.4813 -74.5814 47.2764 154.6078 4.7241 56.6892 175.8982 -64.9822 0.5076 -178.8831 -172.4901 8.1192 -0.5322 179.9436 172.4959 -7.0282 86.9771 -26.7922 -157.5406 -84.4451 161.7856 31.0372 -0.3007 179.9934 179.057 -0.6488 -179.746 -0.0724 -0.0374 179.6362 0.365 179.8628 -179.8977 -0.3998 178.8055 -0.8917 2.7875 -176.9096 114.454 -137.4283 -5.6709 -61.3182 46.7995 178.5569 -178.2694 1.1523 -1.8612 177.5604 -114.0043 137.0906 5.2049 62.178 -46.7271 -178.6128 1.0968 124.9139 -122.3238 -179.1907 -55.3736 57.3888 -1.5845 -125.3217 121.7552 178.9646 55.2274 -57.6957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 305 A 290 A 487 305 961.6285875105 31 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 22 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03047 0.00117 0.00178 0.00384 0.00509 0.00735 0.00796 0.00833 0.01029 0.01123 0.01162 0.01248 0.01404 0.01646 0.01829 0.01913 0.01975 0.02009 0.02555 0.03348 0.03381 0.04121 0.04183 0.04512 0.04712 0.04973 0.05478 0.05770 0.07062 0.07481 0.08192 0.08603 0.08710 0.09093 0.09692 0.09813 0.10258 0.10508 0.10604 0.10976 0.11383 0.11706 0.11978 0.12032 0.13127 0.13351 0.13637 0.15096 0.18754 0.18885 0.19342 0.21186 0.21650 0.22379 0.23378 0.23436 0.23616 0.25710 0.26473 0.29405 0.30261 0.31956 0.32752 0.33012 0.33129 0.33714 0.33930 0.34092 0.34108 0.34757 0.34842 0.34936 0.35108 0.36003 0.36382 0.38431 0.38555 0.41700 0.42524 0.45774 0.46683 0.48550 0.48624 0.48714 0.56659 0.59331 0.63532 9.195046287e-11 -1.03456845e-08 Linear search 1 2 0.00031314 0.00000007 0.00000005 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.06911 2.06639 2.61074 4.09803 2.07176 2.55189 2.64714 2.08929 2.07451 2.08621 2.58356 2.58353 2.91597 2.61498 1.90832 2.55966 2.05068 2.61382 1.90870 2.05064 2.53788 2.08053 2.97790 2.53908 2.07840 2.97661 2.84353 2.07479 2.84447 2.07534 2.09384 2.09635 2.01770 2.03682 1.76665 2.04261 1.69466 1.82558 2.13378 2.09525 2.03611 2.02494 1.94725 1.87695 1.93926 1.89537 1.90202 1.90193 1.80669 2.23431 2.23301 1.94749 2.13662 2.19880 2.27853 1.86178 2.14286 1.86116 2.14324 2.27878 1.94765 2.13533 2.20020 2.02692 2.11132 2.14392 2.02693 2.10841 2.14724 2.16486 2.10804 2.01022 2.16788 2.10609 2.00920 2.01835 1.90507 1.90586 1.90693 1.90836 1.80746 1.61124 1.78200 1.83443 2.07721 2.07136 1.98719 -2.99046 0.36093 -0.49281 2.85859 1.35784 -1.57395 0.76245 2.86280 -1.34171 -1.29617 0.80418 2.88286 2.88601 -1.29682 0.78186 2.74703 -0.19618 0.98025 3.05695 -1.14616 0.00041 -3.11730 -3.00385 0.16163 -0.00109 3.13755 3.00330 -0.14124 1.45981 -0.37646 -2.92747 -1.51218 2.93473 0.38373 0.00042 -3.13751 3.11709 -0.02083 -3.13900 -0.00147 -0.00106 3.13648 0.00139 -3.13713 3.13969 0.00117 -3.13777 -0.00916 0.05105 -3.10354 1.83852 -2.70688 -0.12881 -1.25261 0.48517 3.06324 -3.13225 0.01530 -0.02677 3.12078 -1.81902 2.69672 0.11662 1.28391 -0.48355 -3.06364 0.04605 2.20405 -2.11450 -3.08321 -0.92521 1.03942 -0.05899 -2.21601 2.10025 3.07694 0.91993 -1.04700 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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2.02692 2.11133 2.14391 2.02694 2.10843 2.14722 2.16487 2.10803 2.01021 2.16789 2.10609 2.00919 2.01836 1.90501 1.90591 1.90688 1.90841 1.80746 1.61128 1.78195 1.83442 2.07723 2.07136 1.98719 -2.99060 0.36108 -0.49294 2.85875 1.35768 -1.57382 0.76237 2.86274 -1.34179 -1.29628 0.80410 2.88275 2.88595 -1.29686 0.78179 2.74701 -0.19593 0.98040 3.05709 -1.14602 0.00040 -3.11721 -3.00387 0.16170 -0.00110 3.13762 3.00332 -0.14115 1.46010 -0.37613 -2.92717 -1.51192 2.93504 0.38399 0.00042 -3.13750 3.11700 -0.02092 -3.13901 -0.00147 -0.00106 3.13647 0.00139 -3.13719 3.13969 0.00111 -3.13770 -0.00916 0.05123 -3.10342 1.83868 -2.70671 -0.12861 -1.25233 0.48546 3.06356 -3.13235 0.01529 -0.02693 3.12071 -1.81915 2.69655 0.11641 1.28370 -0.48379 -3.06392 0.04551 2.20340 -2.11514 -3.08369 -0.92580 1.03884 -0.05846 -2.21537 2.10089 3.07739 0.92048 -1.04645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001537 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.126843e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 30 5 6 7 8 9 10 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.0949 1.0935 1.3815 2.1686 1.0963 1.3504 1.4008 1.1056 1.0978 1.104 1.3672 1.3671 1.5431 1.3838 1.0098 1.3545 1.0852 1.3832 1.01 1.0852 1.343 1.101 1.5758 1.3436 1.0998 1.5752 1.5047 1.0979 1.5052 1.0982 1.108 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 1 1 1 11 11 20 1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 3 4 30 4 30 30 5 6 6 7 8 9 10 9 10 10 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 11 20 21 20 21 21 115.6059 116.701 101.2216 117.0327 97.0967 104.598 122.2567 120.0487 116.6608 116.0203 111.5692 107.5412 111.1114 108.5966 108.9776 108.9728 103.5156 128.0163 127.9422 111.583 122.4194 125.9818 130.5504 106.6724 122.7769 106.6366 122.7986 130.5643 111.5924 122.3453 126.0621 116.1342 120.9697 122.8376 116.1346 120.8031 123.0279 124.0375 120.7817 115.177 124.2106 120.67 115.1186 115.6428 109.1522 109.1979 109.2591 109.3413 103.5597 92.3173 102.1013 105.105 119.0153 118.6804 113.8575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 30 30 2 2 2 3 3 3 4 4 4 1 5 4 4 4 19 19 30 30 12 12 30 30 12 12 12 19 19 19 11 11 16 16 17 17 19 19 15 15 17 17 23 23 30 30 22 22 22 23 23 23 25 25 30 30 24 24 24 25 25 25 20 20 20 27 27 27 21 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 4 4 4 4 4 4 30 30 30 30 30 30 30 30 30 6 6 7 7 7 12 12 12 12 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 5 6 11 20 21 11 20 21 11 20 21 7 7 8 9 10 15 16 15 16 13 14 13 14 1 20 21 1 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 1 11 21 1 11 21 26 28 26 28 1 11 20 1 11 20 24 29 31 24 29 31 22 29 31 22 29 -171.3408 20.6798 -28.2357 163.785 77.7986 -90.1807 43.685 164.0263 -76.8741 -74.2651 46.0761 165.1758 165.3563 -74.3024 44.7972 157.3935 -11.2405 56.1644 175.1501 -65.6704 0.0233 -178.608 -172.1079 9.2608 -0.0627 179.7686 172.0764 -8.0922 83.641 -21.5697 -167.7317 -86.6414 168.1478 21.9859 0.024 -179.766 178.5962 -1.1937 -179.8516 -0.084 -0.0607 179.7069 0.0796 -179.7441 179.8907 0.0669 -179.7808 -0.525 2.9248 -177.8195 105.3397 -155.0928 -7.3805 -71.7693 27.7982 175.5105 -179.4648 0.8767 -1.5338 178.8077 -104.222 154.5105 6.6819 73.5624 -27.7051 -175.5337 2.6386 126.2826 -121.1519 -176.6549 -53.0109 59.5546 -3.3798 -126.9678 120.3357 176.2959 52.7078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0237256183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94149999999993 AuxInfo=1/0/N:7,26,22,24,20,21,1,13,15,4,11,30,19,12,6/E:(3,4)(5,6)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.4/rA:31nCHHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHB4H/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s1s11s20s21;s26;/rC:-.2315,-1.3084,-1.0958;.2476,-2.1599,-.5863;.1977,-1.1791,-2.1015;-1.6759,-1.4496,-1.123;-2.2943,-.7189,-1.6616;-2.2449,-2.0162,-.0251;-3.5773,-1.6726,.2158;-4.2237,-1.9093,-.6499;-3.9235,-2.2549,1.0806;-3.6744,-.5962,.4492;1.7374,.0548,.0835;2.7504,.3692,-.7507;3.6845,-.8079,.8431;1.8012,-1.0376,1.8415;3.9546,-.1502,-.3117;2.6055,.9283,-1.5815;4.3357,-1.3544,1.5174;4.8885,-.0074,-.8454;2.3274,-.6627,1.0625;-.1549,1.542,-1.0801;-.6595,.3447,1.2225;-1.1321,2.412,-.7888;.3513,1.6926,-2.0479;-1.6121,1.2641,1.4334;-.5405,-.4155,2.0099;-1.9604,2.3641,.4666;-1.3838,3.226,-1.4819;-2.2106,1.2487,2.3544;-1.8963,3.3418,.9836;.1853,.3081,-.1293;-3.0305,2.2814,.1907; 0.000000 1.101860 0.000000 1.101073 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AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1345,-1.261,-1.1249;.4447,-2.0044,-.5675;.3132,-.919,-2.0621;-1.509,-1.398,-1.0989;-2.1693,-.7944,-1.7326;-2.0988,-2.112,-.1161;-3.4441,-1.8145,.1371;-4.0622,-1.921,-.7733;-3.8044,-2.5271,.8904;-3.5573,-.789,.5299;1.7602,.2006,.151;2.7553,.4599,-.75;3.7073,-.7907,.7838;1.8895,-.9298,1.9038;3.947,-.1369,-.378;2.6104,1.0385,-1.5649;4.3677,-1.3817,1.41;4.8574,-.0457,-.9615;2.3763,-.5758,1.0927;-.1959,1.6696,-.9621;-.6504,.4031,1.3099;-1.3472,2.3341,-.771;.3736,1.936,-1.8659;-1.7793,1.1222,1.4278;-.4301,-.2913,2.1338;-2.2609,2.1154,.4044;-1.678,3.1013,-1.4833;-2.4212,1.0162,2.3126;-2.4538,3.0871,.9006;.2581,.5322,.0296;-3.2613,1.808,.0365; 0.9125980 0.4094789 0.3461855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 0.7616 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9344 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 2.67D-14 1.04D-09 XBig12= 1.59D-01 9.91D-02. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 1.76D-02 3.71D-02. 90 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 7.31D-04 5.89D-03. 90 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 1.29D-05 5.31D-04. 90 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 1.89D-07 4.99D-05. 90 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 2.27D-09 4.22D-06. 90 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 2.17D-11 4.78D-07. 61 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 1.81D-13 3.38D-08. 7 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 1.67D-15 2.94D-09. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 1.02D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 701 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 194.422 -13.208 156.041 -4.323 -6.261 150.148 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 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 -0.05103 0.00522 0.00559 0.22829 -0.00698 0.07116 -0.00125 0.00204 -0.00032 0.00153 0.00097 0.01073 -0.00069 -0.00055 -0.00045 -0.00054 -0.00008 -0.00009 0.01037 -0.00858 -0.00991 0.00420 0.00023 0.00569 0.00049 -0.00171 -0.00033 -0.00044 0.00154 0.05473 0.00175 -57.36336 23.32007 24.97953 256.64499 -31.19182 -43.13958 -1.40850 9.10999 -1.44491 6.83939 1.08632 3.46806 -0.77182 -2.45274 -0.50905 -2.39605 -0.37120 -0.40402 3.35064 -9.64869 -11.14345 4.72510 1.01103 6.40162 2.20525 -1.92389 -1.48242 -1.95530 6.89541 78.49951 7.80651 -20.46867 8.32118 8.91332 91.57732 -11.13002 -15.39328 -0.50259 3.25067 -0.51558 2.44046 0.38763 1.23749 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0.8004 0.2797 -0.5302 0.2533 0.6438 0.722 -0.5433 0.7122 -0.4445 -0.0577 -0.0031 0.0608 -30.81 -1.64 32.45 -10.994 -0.585 11.579 -10.277 -0.547 10.824 5 H 1 -0.0824 -0.6129 0.7858 0.976 -0.2092 -0.0609 0.2017 0.762 0.6154 -0.3185 -0.2806 0.5991 23.047 20.301 -43.348 8.224 7.244 -15.468 7.688 6.772 -14.459 6 O 17 0.0123 0.987 0.1603 0.3115 -0.1561 0.9373 0.9502 0.0384 -0.3093 -0.0098 -0.0073 0.0171 -1.309 -0.981 2.29 -0.467 -0.35 0.817 -0.437 -0.327 0.764 7 C 13 -0.1084 0.9443 -0.3106 0.1328 0.3234 0.9369 0.9852 0.0603 -0.1605 -0.0063 -0.0059 0.0122 -3.378 -3.134 6.512 -1.205 -1.118 2.324 -1.127 -1.045 2.172 8 H 1 -0.5687 0.6343 -0.5236 0.3024 0.7532 0.5841 0.765 0.1738 -0.6202 -0.0052 -0.0041 0.0093 -2.788 -2.18 4.968 -0.995 -0.778 1.773 -0.93 -0.727 1.657 9 H 1 0.6005 0.2002 0.7741 0.1938 0.9029 -0.3838 0.7758 -0.3805 -0.5034 -0.0059 -0.005 0.0109 -3.126 -2.676 5.801 -1.115 -0.955 2.07 -1.043 -0.893 1.935 10 H 1 0.8982 0.2249 0.3777 -0.2318 -0.4878 0.8416 -0.3735 0.8435 0.386 -0.0349 -0.0187 0.0536 -4.684 -2.512 7.196 -1.671 -0.896 2.568 -1.562 -0.838 2.4 11 C 13 0.2921 -0.5627 0.7733 0.9497 0.0755 -0.3038 0.1126 0.8232 0.5565 -0.0401 -0.0369 0.077 -1.548 -1.423 2.971 -0.552 -0.508 1.06 -0.516 -0.475 0.991 12 N 14 -0.309 -0.5301 0.7896 0.9457 -0.0827 0.3145 -0.1014 0.8439 0.5268 -0.0033 -4.0E-4 0.0037 -0.444 -0.05 0.493 -0.158 -0.018 0.176 -0.148 -0.017 0.165 13 C 13 -0.5802 0.7897 0.1994 0.7131 0.3742 0.5928 -0.3935 -0.4861 0.7803 -0.0034 -2.0E-4 0.0036 -1.79 -0.126 1.916 -0.639 -0.045 0.684 -0.597 -0.042 0.639 14 H 1 0.0121 -0.4053 0.9141 0.9973 0.0709 0.0182 -0.0722 0.9114 0.4051 -0.0038 -9.0E-4 0.0047 -0.512 -0.117 0.629 -0.183 -0.042 0.224 -0.171 -0.039 0.21 15 C 13 0.6918 -0.6491 -0.3165 0.7205 0.5906 0.3635 -0.049 -0.4794 0.8762 -0.0032 -9.0E-4 0.0041 -1.727 -0.457 2.183 -0.616 -0.163 0.779 -0.576 -0.152 0.728 16 H 1 -0.5314 -0.0958 0.8417 0.2192 0.9442 0.2459 0.8183 -0.3152 0.4807 -9.0E-4 -8.0E-4 0.0017 -0.479 -0.422 0.901 -0.171 -0.151 0.322 -0.16 -0.141 0.301 17 H 1 0.2783 -0.3717 0.8857 0.0108 0.9233 0.384 0.9604 0.0973 -0.261 -0.001 -8.0E-4 0.0018 -0.527 -0.411 0.938 -0.188 -0.147 0.335 -0.176 -0.137 0.313 18 H 1 -0.5058 -0.3544 0.7865 0.8491 -0.3657 0.3812 0.1525 0.8606 0.4859 -0.0399 -0.0366 0.0766 -1.54 -1.413 2.953 -0.549 -0.504 1.054 -0.514 -0.471 0.985 19 N 14 0.5429 0.3889 0.7443 0.8327 -0.3643 -0.417 0.109 0.8462 -0.5217 -0.0063 0.0029 0.0034 -0.845 0.385 0.461 -0.302 0.137 0.164 -0.282 0.128 0.154 20 C 13 0.718 0.6837 0.1309 -0.6086 0.7078 -0.3585 -0.3377 0.1778 0.9243 -0.0087 0.0042 0.0045 -1.167 0.569 0.598 -0.416 0.203 0.213 -0.389 0.19 0.2 21 C 13 -0.5591 0.1059 0.8223 -0.4566 0.7885 -0.412 0.692 0.6058 0.3925 -0.011 -0.0069 0.0179 -1.477 -0.926 2.402 -0.527 -0.33 0.857 -0.493 -0.309 0.801 22 C 13 -0.44 0.4869 0.7545 0.8388 -0.0772 0.539 0.3207 0.8701 -0.3744 -0.0026 -8.0E-4 0.0034 -1.378 -0.448 1.826 -0.492 -0.16 0.652 -0.46 -0.149 0.609 23 H 1 -0.2304 0.7634 -0.6034 0.7058 -0.2957 -0.6437 0.6699 0.5742 0.4707 -0.0157 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30 B 11 2.32570527e+00 -5.24157511e-02 3.33696863e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 1 1 6 1 8 6 1 1 1 6 7 6 1 6 1 1 1 7 6 6 6 1 6 1 6 1 1 1 5 1 0.006140968 0.023943782 0.014303913 0.000003581 0.000003402 0.000005234 -0.000000838 0.000000226 0.000000361 0.000024076 0.000002115 0.000020762 -0.000004550 -0.000005790 -0.000004988 -0.000003383 -0.000001492 -0.000012898 0.000003911 0.000007778 0.000003512 -0.000001625 -0.000000356 0.000000117 0.000004918 -0.000001475 -0.000001555 -0.000000966 -0.000002353 -0.000001095 -0.000008014 0.000002441 0.000000241 -0.000001466 -0.000003003 -0.000019782 0.000001171 -0.000005387 0.000002901 0.000009135 0.000005663 -0.000010300 -0.000004516 0.000008655 0.000003331 -0.000000263 0.000001230 0.000000086 0.000000803 -0.000001112 -0.000002397 -0.000001446 -0.000000603 -0.000001931 -0.000003729 -0.000016225 0.000013062 -0.000017472 0.000031281 -0.000017336 -0.000020821 0.000004083 0.000010858 0.000001662 -0.000006396 0.000001507 0.000001949 -0.000002001 0.000001822 0.000005145 -0.000004550 -0.000002675 0.000003594 0.000001307 -0.000000698 0.000004174 0.000003675 0.000003502 -0.000001079 -0.000001423 -0.000000789 0.000001880 -0.000002866 0.000000969 0.000001841 -0.000004449 0.000000472 -0.006140996 -0.023953949 -0.014295771 0.000002355 -0.000002208 -0.000000437 0.023953949 0.004188432 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7708 0.7855 0.7896 0.7909 0.7901 0.7891 0.7902 0.7900 0.7900 0.7909 0.7903 0.7893 0.7900 0.7900 0.7901 0.7900 0.7900 0.7900 0.7900 0.7900 open 1 1 1 -637.616029885300 -637.616030914342 -0.000001029043 -637.616030984839 -0.000000070497 -637.616030987055 -0.000000002216 -637.616030988145 -0.000000001090 -637.616030988179 -0.000000000034 -637.616030988201 -0.000000000022 -637.616030988200 0.000000000001 -637.616030988 8 0.7900 6.306101340698e+02 -3.404016732657e+03 1.173888971223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7900 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 -0.06872 0.00624 0.00612 0.10531 -0.00749 0.04371 0.00286 0.00124 -0.00025 0.00101 -0.00264 0.03133 -0.00295 -0.00184 -0.00254 -0.00182 -0.00026 -0.00029 0.03136 -0.02189 -0.02218 0.01387 0.00059 0.01533 0.00068 -0.00728 -0.00126 -0.00132 0.00519 0.06374 0.00588 -77.25486 27.90255 27.35927 118.38967 -33.48666 -26.49532 3.22020 5.55598 -1.13942 4.52825 -2.96957 10.12142 -3.31751 -8.21262 -2.85566 -8.12583 -1.16753 -1.30088 10.13352 -24.60687 -24.92985 15.58854 2.64764 17.23142 3.05772 -8.18946 -5.62079 -5.92210 23.17656 91.42284 26.27852 -27.56645 9.95632 9.76247 42.24438 -11.94887 -9.45419 1.14905 1.98251 -0.40657 1.61579 -1.05962 3.61158 -1.18377 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-0.4872 0.0982 0.7304 0.676 -0.5877 0.5907 -0.5529 -0.0389 8.0E-4 0.0381 -20.752 0.429 20.323 -7.405 0.153 7.252 -6.922 0.143 6.779 5 H 1 -0.1412 -0.6241 0.7685 0.9759 -0.2181 0.0022 0.1663 0.7503 0.6399 -0.2144 -0.1881 0.4026 15.517 13.614 -29.132 5.537 4.858 -10.395 5.176 4.541 -9.717 6 O 17 0.003 0.7306 0.6828 0.2456 -0.6624 0.7078 0.9694 0.1656 -0.1814 -0.0065 -0.0059 0.0124 -0.875 -0.791 1.666 -0.312 -0.282 0.595 -0.292 -0.264 0.556 7 C 13 0.1041 -0.5783 0.8092 -0.0874 0.8052 0.5866 0.9907 0.1317 -0.0333 -0.004 -0.0035 0.0075 -2.139 -1.847 3.987 -0.763 -0.659 1.423 -0.714 -0.616 1.33 8 H 1 0.6079 -0.5307 0.5906 0.0888 0.7846 0.6136 0.789 0.3206 -0.5241 -0.0036 -0.0026 0.0062 -1.935 -1.381 3.316 -0.691 -0.493 1.183 -0.645 -0.46 1.106 9 H 1 0.4136 -0.3322 0.8477 0.3574 0.9156 0.1844 0.8374 -0.2266 -0.4974 -0.0046 -0.002 0.0066 -2.478 -1.054 3.532 -0.884 -0.376 1.26 -0.827 -0.352 1.178 10 H 1 0.9746 -0.1335 0.1799 -0.2223 -0.4761 0.8508 0.028 0.8692 0.4937 -0.0913 -0.0824 0.1737 -12.249 -11.064 23.313 -4.371 -3.948 8.319 -4.086 -3.69 7.776 11 C 13 0.5338 -0.5609 0.6328 0.8139 0.1379 -0.5644 0.2293 0.8163 0.5302 -0.1274 -0.1224 0.2498 -4.912 -4.722 9.634 -1.753 -1.685 3.437 -1.638 -1.575 3.213 12 N 14 -0.3083 -0.4866 0.8174 0.9484 -0.2238 0.2245 0.0737 0.8445 0.5305 -0.008 -0.0017 0.0097 -1.077 -0.229 1.305 -0.384 -0.082 0.466 -0.359 -0.076 0.435 13 C 13 0.8478 -0.5092 0.1484 0.3402 0.7367 0.5844 -0.4069 -0.445 0.7978 -0.0106 -0.0043 0.0149 -5.638 -2.313 7.951 -2.012 -0.825 2.837 -1.881 -0.772 2.652 14 H 1 -0.0118 -0.4711 0.882 0.9934 -0.1061 -0.0434 0.114 0.8757 0.4692 -0.0092 -0.0028 0.012 -1.239 -0.378 1.617 -0.442 -0.135 0.577 -0.413 -0.126 0.539 15 C 13 0.9397 -0.2668 -0.2141 0.3374 0.8259 0.4518 0.0563 -0.4968 0.8661 -0.0108 -0.0045 0.0153 -5.76 -2.384 8.145 -2.055 -0.851 2.906 -1.921 -0.795 2.717 16 H 1 0.6603 0.4966 -0.5634 0.0564 0.7152 0.6966 0.7489 -0.4917 0.4442 -0.002 -0.0018 0.0038 -1.07 -0.976 2.046 -0.382 -0.348 0.73 -0.357 -0.326 0.683 17 H 1 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1.69507 1.70703 1.74167 1.77851 1.79236 1.79783 1.80808 1.81744 1.82139 1.82918 1.84742 1.86147 1.86933 1.88433 1.88970 1.90283 1.90541 1.90902 1.92707 1.93838 1.94611 1.95449 1.96618 1.98244 1.99170 1.99839 2.00883 2.01236 2.02054 2.02628 2.03347 2.03749 2.05718 2.09036 2.09450 2.10038 2.11975 2.12904 2.13869 2.14983 2.16675 2.19256 2.21501 2.22652 2.24599 2.25382 2.26126 2.26983 2.29587 2.31140 2.32043 2.35106 2.35167 2.37385 2.41916 2.42694 2.44413 2.44635 2.46479 2.47541 2.48675 2.51275 2.54672 2.56676 2.57692 2.57793 2.59092 2.64084 2.67558 2.74208 2.74541 2.75366 2.75973 2.76686 2.78827 2.80613 2.82026 2.82601 2.85083 2.90850 2.91792 2.92434 2.95108 2.95581 2.96117 2.98010 3.01408 3.02210 3.04398 3.06175 3.08520 3.10941 3.12530 3.15154 3.19430 3.22433 3.27912 3.28660 3.44264 3.48318 3.53338 3.62752 3.69374 3.71024 2-A. 1.45790925e+00 -3.19667284e-01 1.77845420e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7056 -0.8125 0.0452 3.7939 -66.1731 -95.8163 -84.4861 -2.0070 -1.4424 -7.3505 15.9854 -13.6577 -2.3276 -2.0070 -1.4424 -7.3505 40.1417 -8.8751 4.2424 2.5790 -20.2746 -5.5160 18.7292 -8.2625 5.3941 -14.7505 -2520.9739 -1193.2424 -551.0926 24.1499 -40.5762 2.5729 -28.8912 -0.1063 -38.2679 -650.3430 -525.0551 -282.8316 -55.4236 -1.2644 3.3139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -637.616031 0.789971 0. 0.750469 8.094E-9 1.59E-6 11.6340026,-10.1799744,-1.4540282,-2.7317704,-1.4587278,-5.1747453 C01 [X(C11H16B1N2O1)] 1.4393747 -0.3951222 0.0090499 -0.000003445 0.000001353 -0.000003632 -0.000000520 0.000000170 0.000000101 0.000000460 0.000001069 0.000000016 0.000004151 -0.000007207 -0.000002123 -0.000000506 0.000004956 0.000000776 -0.000002003 0.000001303 0.000002170 -0.000000935 -0.000000662 -0.000000685 -0.000000118 0.000000442 -0.000000037 -0.000000266 -0.000000176 -0.000000353 0.000000469 0.000001541 0.000000727 -0.000001761 0.000000106 0.000000626 0.000001109 0.000000447 -0.000002246 -0.000000269 -0.000000641 -0.000000888 -0.000000156 -0.000001604 -0.000001001 0.000000231 -0.000000135 -0.000000561 0.000000203 0.000000661 0.000000242 0.000000018 -0.000000719 -0.000000962 -0.000000122 -0.000000141 -0.000000675 0.000001100 -0.000001303 0.000001667 0.000000081 -0.000000641 0.000001616 0.000002151 0.000002431 0.000001550 -0.000001911 -0.000001086 -0.000000564 0.000001056 0.000001667 0.000001668 -0.000001980 -0.000002175 -0.000000788 0.000001662 0.000000633 0.000000187 0.000000222 -0.000000195 0.000000823 -0.000001023 -0.000000760 0.000000049 -0.000000980 -0.000001925 -0.000000338 0.000002889 0.000000018 0.000001705 0.000000563 0.000000593 -0.000001026 -0.000000371 0.000001977 0.000001955 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.2082,-1.2723,-1.0872;.3383,-2.0321,-.5189;.2451,-.9757,-2.0371;-1.5875,-1.3364,-1.0426;-2.2232,-.7137,-1.683;-2.2016,-1.9959,-.0369;-3.5263,-1.6226,.2242;-4.1604,-1.7174,-.6765;-3.914,-2.2979,.998;-3.5811,-.5838,.5941;1.7757,.1169,.1329;2.7717,.303,-.7849;3.6761,-.9604,.7671;1.8675,-.9784,1.9102;3.9353,-.3467,-.4123;2.6472,.8696,-1.6115;4.3125,-1.5707,1.3996;4.8419,-.3167,-1.0079;2.362,-.669,1.0857;-.1147,1.6605,-.9925;-.6066,.4719,1.3135;-1.2274,2.3886,-.8043;.4567,1.876,-1.9086;-1.6949,1.2516,1.4271;-.4126,-.2142,2.151;-2.1366,2.245,.386;-1.5265,3.1557,-1.5307;-2.3305,1.1996,2.3212;-2.2725,3.2366,.8614;.2916,.5238,.0205;-3.1562,1.9821,.0367; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 87 C1[X(C11H16BN2O)] 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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.2082,-1.2723,-1.0872;.3383,-2.0321,-.5189;.2451,-.9757,-2.0371;-1.5875,-1.3364,-1.0426;-2.2232,-.7137,-1.683;-2.2016,-1.9959,-.0369;-3.5263,-1.6226,.2242;-4.1604,-1.7174,-.6765;-3.914,-2.2979,.998;-3.5811,-.5838,.5941;1.7757,.1169,.1329;2.7717,.303,-.7849;3.6761,-.9604,.7671;1.8675,-.9784,1.9102;3.9353,-.3467,-.4123;2.6472,.8696,-1.6115;4.3125,-1.5707,1.3996;4.8419,-.3167,-1.0079;2.362,-.669,1.0857;-.1147,1.6605,-.9925;-.6066,.4719,1.3135;-1.2274,2.3886,-.8043;.4567,1.876,-1.9086;-1.6949,1.2516,1.4271;-.4126,-.2142,2.151;-2.1366,2.245,.386;-1.5265,3.1557,-1.5307;-2.3305,1.1996,2.3212;-2.2725,3.2366,.8614;.2916,.5238,.0205;-3.1562,1.9821,.0367; 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 12 1 1 12 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53_OlefOMe_TS.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 1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 30 5 6 7 8 9 10 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.0949 1.0935 1.3815 2.1686 1.0963 1.3504 1.4008 1.1056 1.0978 1.104 1.3672 1.3671 1.5431 1.3838 1.0098 1.3545 1.0852 1.3832 1.01 1.0852 1.343 1.101 1.5758 1.3436 1.0998 1.5752 1.5047 1.0979 1.5052 1.0982 1.108 1.1093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 1 1 1 11 11 20 1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 3 4 30 4 30 30 5 6 6 7 8 9 10 9 10 10 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 11 20 21 20 21 21 115.6059 116.701 101.2216 117.0327 97.0967 104.598 122.2567 120.0487 116.6608 116.0203 111.5692 107.5412 111.1114 108.5966 108.9776 108.9728 103.5156 128.0163 127.9422 111.583 122.4194 125.9818 130.5504 106.6724 122.7769 106.6366 122.7986 130.5643 111.5924 122.3453 126.0621 116.1342 120.9697 122.8376 116.1346 120.8031 123.0279 124.0375 120.7817 115.177 124.2106 120.67 115.1186 115.6428 109.1522 109.1979 109.2591 109.3413 103.5597 92.3173 102.1013 105.105 119.0153 118.6804 113.8575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 3 3 30 30 2 2 2 3 3 3 4 4 4 1 5 4 4 4 19 19 30 30 12 12 30 30 12 12 12 19 19 19 11 11 16 16 17 17 19 19 15 15 17 17 23 23 30 30 22 22 22 23 23 23 25 25 30 30 24 24 24 25 25 25 20 20 20 27 27 27 21 21 21 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 4 4 4 4 4 4 30 30 30 30 30 30 30 30 30 6 6 7 7 7 12 12 12 12 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 5 6 11 20 21 11 20 21 11 20 21 7 7 8 9 10 15 16 15 16 13 14 13 14 1 20 21 1 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 1 11 21 1 11 21 26 28 26 28 1 11 20 1 11 20 24 29 31 24 29 31 22 29 31 22 29 31 -171.3408 20.6798 -28.2357 163.785 77.7986 -90.1807 43.685 164.0263 -76.8741 -74.2651 46.0761 165.1758 165.3563 -74.3024 44.7972 157.3935 -11.2405 56.1644 175.1501 -65.6704 0.0233 -178.608 -172.1079 9.2608 -0.0627 179.7686 172.0764 -8.0922 83.641 -21.5697 -167.7317 -86.6414 168.1478 21.9859 0.024 -179.766 178.5962 -1.1937 -179.8516 -0.084 -0.0607 179.7069 0.0796 -179.7441 179.8907 0.0669 -179.7808 -0.525 2.9248 -177.8195 105.3397 -155.0928 -7.3805 -71.7693 27.7982 175.5105 -179.4648 0.8767 -1.5338 178.8077 -104.222 154.5105 6.6819 73.5624 -27.7051 -175.5337 2.6386 126.2826 -121.1519 -176.6549 -53.0109 59.5546 -3.3798 -126.9678 120.3357 176.2959 52.7078 -59.9887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03517 0.00154 0.00257 0.00405 0.00427 0.00507 0.00574 0.00654 0.00894 0.01086 0.01140 0.01206 0.01352 0.01658 0.01781 0.01807 0.01854 0.01954 0.02372 0.02949 0.03105 0.03431 0.04246 0.04454 0.04478 0.04942 0.05123 0.05181 0.05844 0.06550 0.07846 0.08229 0.08582 0.08703 0.09657 0.09795 0.10185 0.10535 0.10599 0.10973 0.11034 0.11433 0.11987 0.12394 0.13135 0.13732 0.14211 0.15360 0.18692 0.18963 0.19618 0.20286 0.22996 0.23222 0.23339 0.23391 0.24898 0.26906 0.28249 0.29565 0.30304 0.31746 0.32903 0.32943 0.33870 0.33991 0.34263 0.34453 0.34844 0.35021 0.35050 0.35552 0.35757 0.36047 0.38130 0.38486 0.39040 0.41671 0.44550 0.45157 0.45502 0.49105 0.49198 0.51130 0.55319 0.57749 0.62319 R4 D3 D2 R3 D4 1 -0.81470 -0.22378 0.20383 0.14993 -0.14058 A3 A5 D1 D55 D65 Angle between quadratic step and forces= 63.76 degrees. 1 2 0.00018006 0.00000002 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.06911 2.06639 2.61074 4.09803 2.07176 2.55189 2.64714 2.08929 2.07451 2.08621 2.58356 2.58353 2.91597 2.61498 1.90832 2.55966 2.05068 2.61382 1.90870 2.05064 2.53788 2.08053 2.97790 2.53908 2.07840 2.97661 2.84353 2.07479 2.84447 2.07534 2.09384 2.09635 2.01770 2.03682 1.76665 2.04261 1.69466 1.82558 2.13378 2.09525 2.03611 2.02494 1.94725 1.87695 1.93926 1.89537 1.90202 1.90193 1.80669 2.23431 2.23301 1.94749 2.13662 2.19880 2.27853 1.86178 2.14286 1.86116 2.14324 2.27878 1.94765 2.13533 2.20020 2.02692 2.11132 2.14392 2.02693 2.10841 2.14724 2.16486 2.10804 2.01022 2.16788 2.10609 2.00920 2.01835 1.90507 1.90586 1.90693 1.90836 1.80746 1.61124 1.78200 1.83443 2.07721 2.07136 1.98719 -2.99046 0.36093 -0.49281 2.85859 1.35784 -1.57395 0.76245 2.86280 -1.34171 -1.29617 0.80418 2.88286 2.88601 -1.29682 0.78186 2.74703 -0.19618 0.98025 3.05695 -1.14616 0.00041 -3.11730 -3.00385 0.16163 -0.00109 3.13755 3.00330 -0.14124 1.45981 -0.37646 -2.92747 -1.51218 2.93473 0.38373 0.00042 -3.13751 3.11709 -0.02083 -3.13900 -0.00147 -0.00106 3.13648 0.00139 -3.13713 3.13969 0.00117 -3.13777 -0.00916 0.05105 -3.10354 1.83852 -2.70688 -0.12881 -1.25261 0.48517 3.06324 -3.13225 0.01530 -0.02677 3.12078 -1.81902 2.69672 0.11662 1.28391 -0.48355 -3.06364 0.04605 2.20405 -2.11450 -3.08321 -0.92521 1.03942 -0.05899 -2.21601 2.10025 3.07694 0.91993 -1.04700 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 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 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 -0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00000 -0.00000 -0.00014 0.00005 -0.00016 0.00003 -0.00016 0.00003 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 0.00000 0.00019 -0.00003 -0.00003 -0.00003 0.00000 0.00006 -0.00000 0.00006 -0.00001 0.00009 -0.00001 0.00009 0.00015 0.00018 0.00016 0.00015 0.00018 0.00015 0.00000 0.00001 -0.00006 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00001 -0.00010 0.00010 0.00002 0.00017 0.00010 -0.00003 -0.00002 0.00001 0.00006 0.00006 0.00009 -0.00010 -0.00003 -0.00015 -0.00007 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00032 -0.00040 -0.00041 -0.00025 -0.00033 -0.00034 0.00030 0.00039 0.00039 0.00023 0.00032 0.00032 0.00000 0.00000 0.00001 -0.00004 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 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 -0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00000 -0.00000 -0.00014 0.00005 -0.00016 0.00003 -0.00016 0.00003 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 0.00000 0.00019 -0.00003 -0.00003 -0.00003 0.00000 0.00006 -0.00000 0.00006 -0.00001 0.00009 -0.00001 0.00009 0.00015 0.00018 0.00016 0.00015 0.00018 0.00015 0.00000 0.00001 -0.00006 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00001 -0.00010 0.00010 0.00002 0.00017 0.00010 -0.00003 -0.00002 0.00001 0.00006 0.00006 0.00009 -0.00010 -0.00003 -0.00015 -0.00007 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00032 -0.00040 -0.00041 -0.00025 -0.00033 -0.00034 0.00030 0.00039 0.00039 0.00023 0.00032 0.00032 2.06911 2.06639 2.61075 4.09799 2.07176 2.55190 2.64714 2.08929 2.07451 2.08621 2.58356 2.58353 2.91598 2.61498 1.90832 2.55966 2.05068 2.61382 1.90870 2.05064 2.53788 2.08053 2.97790 2.53908 2.07840 2.97661 2.84353 2.07479 2.84446 2.07534 2.09384 2.09634 2.01770 2.03681 1.76667 2.04261 1.69466 1.82557 2.13375 2.09526 2.03611 2.02493 1.94725 1.87695 1.93926 1.89537 1.90202 1.90194 1.80669 2.23431 2.23301 1.94749 2.13662 2.19880 2.27853 1.86179 2.14286 1.86116 2.14324 2.27878 1.94765 2.13533 2.20020 2.02692 2.11132 2.14392 2.02693 2.10842 2.14723 2.16487 2.10804 2.01022 2.16789 2.10609 2.00920 2.01835 1.90502 1.90590 1.90689 1.90840 1.80746 1.61126 1.78197 1.83442 2.07723 2.07136 1.98719 -2.99060 0.36098 -0.49297 2.85862 1.35768 -1.57392 0.76256 2.86293 -1.34159 -1.29605 0.80431 2.88297 2.88613 -1.29669 0.78197 2.74704 -0.19599 0.98022 3.05691 -1.14620 0.00041 -3.11723 -3.00385 0.16169 -0.00110 3.13764 3.00329 -0.14114 1.45996 -0.37628 -2.92732 -1.51203 2.93491 0.38388 0.00042 -3.13750 3.11703 -0.02089 -3.13901 -0.00147 -0.00107 3.13647 0.00140 -3.13722 3.13969 0.00107 -3.13767 -0.00914 0.05122 -3.10344 1.83850 -2.70690 -0.12881 -1.25255 0.48523 3.06332 -3.13236 0.01527 -0.02692 3.12071 -1.81899 2.69673 0.11660 1.28389 -0.48358 -3.06371 0.04573 2.20364 -2.11491 -3.08346 -0.92555 1.03909 -0.05868 -2.21561 2.10065 3.07718 0.92025 -1.04668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000672 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.000323e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 15 20 20 20 21 21 21 22 22 24 24 26 26 2 3 4 30 5 6 7 8 9 10 12 19 30 15 16 15 17 19 19 18 22 23 30 24 25 30 26 27 26 28 29 31 1.0949 1.0935 1.3815 2.1686 1.0963 1.3504 1.4008 1.1056 1.0978 1.104 1.3672 1.3671 1.5431 1.3838 1.0098 1.3545 1.0852 1.3832 1.01 1.0852 1.343 1.101 1.5758 1.3436 1.0998 1.5752 1.5047 1.0979 1.5052 1.0982 1.108 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 19 11 11 15 15 15 17 12 12 13 11 11 13 22 22 23 24 24 25 20 20 26 21 21 26 22 22 22 24 24 29 1 1 1 11 11 20 1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 26 26 26 30 30 30 30 30 30 3 4 30 4 30 30 5 6 6 7 8 9 10 9 10 10 19 30 30 15 16 16 17 19 19 13 18 18 13 14 14 23 30 30 25 30 30 26 27 27 26 28 28 24 29 31 29 31 31 11 20 21 20 21 21 115.6059 116.701 101.2216 117.0327 97.0967 104.598 122.2567 120.0487 116.6608 116.0203 111.5692 107.5412 111.1114 108.5966 108.9776 108.9728 103.5156 128.0163 127.9422 111.583 122.4194 125.9818 130.5504 106.6724 122.7769 106.6366 122.7986 130.5643 111.5924 122.3453 126.0621 116.1342 120.9697 122.8376 116.1346 120.8031 123.0279 124.0375 120.7817 115.177 124.2106 120.67 115.1186 115.6428 109.1522 109.1979 109.2591 109.3413 103.5597 92.3173 102.1013 105.105 119.0153 118.6804 113.8575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 30 30 2 2 2 3 3 3 4 4 4 1 5 4 4 4 19 19 30 30 12 12 30 30 12 12 12 19 19 19 11 11 16 16 17 17 19 19 15 15 17 17 23 23 30 30 22 22 22 23 23 23 25 25 30 30 24 24 24 25 25 25 20 20 20 27 27 27 21 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 4 4 4 4 4 4 30 30 30 30 30 30 30 30 30 6 6 7 7 7 12 12 12 12 19 19 19 19 30 30 30 30 30 30 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 30 30 30 30 30 30 24 24 24 24 30 30 30 30 30 30 26 26 26 26 26 26 26 26 26 26 26 5 6 5 6 5 6 11 20 21 11 20 21 11 20 21 7 7 8 9 10 15 16 15 16 13 14 13 14 1 20 21 1 20 21 13 18 13 18 12 18 12 18 11 14 11 14 26 27 26 27 1 11 21 1 11 21 26 28 26 28 1 11 20 1 11 20 24 29 31 24 29 31 22 29 31 22 29 -171.3408 20.6798 -28.2357 163.785 77.7986 -90.1807 43.685 164.0263 -76.8741 -74.2651 46.0761 165.1758 165.3563 -74.3024 44.7972 157.3935 -11.2405 56.1644 175.1501 -65.6704 0.0233 -178.608 -172.1079 9.2608 -0.0627 179.7686 172.0764 -8.0922 83.641 -21.5697 -167.7317 -86.6414 168.1478 21.9859 0.024 -179.766 178.5962 -1.1937 -179.8516 -0.084 -0.0607 179.7069 0.0796 -179.7441 179.8907 0.0669 -179.7808 -0.525 2.9248 -177.8195 105.3397 -155.0928 -7.3805 -71.7693 27.7982 175.5105 -179.4648 0.8767 -1.5338 178.8077 -104.222 154.5105 6.6819 73.5624 -27.7051 -175.5337 2.6386 126.2826 -121.1519 -176.6549 -53.0109 59.5546 -3.3798 -126.9678 120.3357 176.2959 52.7078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 305 A 290 A 290 487 305 55 54 961.9258414497 31 31 31 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 -0.0242450732 0.000000 1.094926 0.000000 1.093487 1.851880 0.000000 1.381545 2.113513 2.116035 0.000000 2.174246 3.107162 2.507332 1.096326 0.000000 2.366568 2.585507 3.320875 1.350403 2.086654 0.000000 3.585007 3.956619 4.444693 2.333571 2.482199 1.400808 0.000000 3.998311 4.512393 4.670059 2.626536 2.402666 2.079264 1.105605 0.000000 4.374124 4.522565 5.315830 3.240528 3.543425 2.023448 1.097783 1.789303 0.000000 3.831105 4.324099 4.660113 2.686942 2.654401 2.072446 1.103974 1.798603 1.792185 0.000000 2.711902 2.666291 2.871498 3.847781 4.469801 4.506886 5.580789 6.265530 6.241184 5.422111 0.000000 3.384196 3.383048 3.096252 4.664454 5.175887 5.529813 6.662657 7.221326 7.392047 6.560991 1.367161 0.000000 4.315495 3.734097 4.431195 5.578737 6.392647 6.022168 7.253109 8.004208 7.710513 7.269027 2.274648 2.196096 0.000000 3.657794 3.057689 4.267727 4.559020 5.451174 4.624314 5.687739 6.600937 5.999909 5.619170 2.089700 3.118267 2.139659 0.000000 4.298877 3.973666 4.080784 5.646058 6.298922 6.365707 7.596550 8.215091 8.210174 7.587154 2.275045 1.383786 1.354515 3.173152 0.000000 3.607760 3.865837 3.058821 4.808658 5.121849 5.848247 6.906002 7.342339 7.739001 6.765299 2.090270 1.009837 3.172573 4.052884 2.139313 0.000000 5.168187 4.437143 5.358068 6.389829 7.276871 6.684192 7.926598 8.724764 8.268353 7.995739 3.299638 3.264522 1.085173 2.567017 2.218896 4.218441 0.000000 5.140265 4.843939 4.756422 6.509830 7.108360 7.305703 8.558567 9.116559 9.198572 8.578114 3.300100 2.172379 2.218999 4.219035 1.085150 2.566728 2.765678 0.000000 3.419270 2.920315 3.785119 4.535866 5.356504 4.883419 6.026904 6.837107 6.484561 5.964036 1.367143 2.147526 1.383173 1.010040 2.196111 3.118261 2.171621 3.264474 0.000000 2.935786 3.750267 2.858330 3.339619 3.249526 4.317130 4.888504 5.279874 5.836551 4.423813 2.687602 3.196464 4.933100 4.395330 4.557193 2.938875 5.980236 5.336403 3.984943 0.000000 2.994014 3.243495 3.747951 3.127839 3.605268 3.233818 3.754696 4.624096 4.325526 3.237245 2.682374 3.980550 4.548769 2.929261 4.927159 4.393291 5.327006 5.974633 3.188452 2.640508 0.000000 3.810610 4.698410 3.873796 3.749935 3.374596 4.556508 4.736224 5.047515 5.694653 4.041128 3.880474 4.510332 6.142429 5.318280 5.855681 4.239297 7.157102 6.648016 5.079885 1.342990 2.923067 0.000000 3.320861 4.149447 2.862368 3.904860 3.733521 5.055807 5.714219 5.978888 6.706112 5.349551 3.000365 3.016000 5.056567 4.972058 4.390890 2.428893 6.139321 4.984864 4.367264 1.100967 3.672014 2.078055 0.000000 3.860301 4.324734 4.552451 3.578935 3.716721 3.598098 3.614091 4.395283 4.208040 2.760518 3.873971 5.073794 5.846034 4.230511 6.134880 5.313453 6.637403 7.149675 4.501563 2.918626 1.343624 2.547606 4.018152 0.000000 3.412801 3.316170 4.307241 3.583148 4.269323 3.340950 3.923134 4.929512 4.234523 3.549629 2.995126 4.361974 4.380572 2.416793 5.048948 4.969231 4.973059 6.131746 3.006709 3.672114 1.099844 4.021439 4.648033 2.077702 0.000000 4.273223 5.023682 4.681539 3.894720 3.611374 4.262407 4.112781 4.574340 4.916415 3.183064 4.460905 5.406890 6.648888 5.361611 6.650004 5.363502 7.561649 7.563389 5.405473 2.515971 2.518974 1.504733 3.482332 1.505227 3.483510 0.000000 4.641252 5.604784 4.523601 4.518910 3.934541 5.406089 5.469004 5.604756 6.468035 4.766544 4.786091 5.212337 7.020589 6.360019 6.583957 4.759464 8.063451 7.272316 6.049319 2.125628 4.017244 1.097933 2.390268 3.521645 5.113810 2.208016 0.000000 4.715009 5.062815 5.509977 4.277663 4.439080 3.973437 3.713712 4.565448 4.060890 2.779818 4.777191 6.040204 6.569596 4.747172 7.008749 6.352342 7.256237 8.051352 5.199787 4.012774 2.125277 3.521239 5.110423 1.098223 2.388709 2.207995 4.394238 0.000000 5.328048 6.039869 5.699346 5.000652 4.699030 5.309480 5.058543 5.520022 5.774368 4.047129 5.162500 6.063029 7.280741 6.000492 7.280031 5.993447 8.170796 8.169101 6.064889 3.252221 3.259324 2.141469 4.119756 2.143271 4.126715 1.108010 2.507012 2.506698 0.000000 2.168583 2.612616 2.546446 2.849844 3.279860 3.545169 4.384540 5.032725 5.157920 4.068576 1.543067 2.617012 3.770340 2.882952 3.771195 2.886566 4.738893 4.740196 2.616174 1.575838 1.575153 2.542627 2.361562 2.540476 2.362048 2.998689 3.555009 3.553122 3.826281 0.000000 4.532682 5.351089 4.961663 3.826021 3.330947 4.091642 3.628494 3.899154 4.451649 2.659996 5.273771 6.215698 7.474800 6.124792 7.477595 6.134655 8.382262 8.387191 6.211302 3.226961 3.226745 2.143051 4.104643 2.145321 4.101417 1.109340 2.547468 2.552118 1.742037 3.743535 0.000000 C11H16BN2O(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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1345,-1.261,-1.1249;.4447,-2.0044,-.5675;.3132,-.919,-2.0621;-1.509,-1.398,-1.0989;-2.1693,-.7944,-1.7326;-2.0988,-2.112,-.1161;-3.4441,-1.8145,.1371;-4.0622,-1.921,-.7733;-3.8044,-2.5271,.8904;-3.5573,-.789,.5299;1.7602,.2006,.151;2.7553,.4599,-.75;3.7073,-.7907,.7838;1.8895,-.9298,1.9038;3.947,-.1369,-.378;2.6104,1.0385,-1.5649;4.3677,-1.3817,1.41;4.8574,-.0457,-.9615;2.3763,-.5758,1.0927;-.1959,1.6696,-.9621;-.6504,.4031,1.3099;-1.3472,2.3341,-.771;.3736,1.936,-1.8659;-1.7793,1.1222,1.4278;-.4301,-.2913,2.1338;-2.2609,2.1154,.4044;-1.678,3.1013,-1.4833;-2.4212,1.0162,2.3126;-2.4538,3.0871,.9006;.2581,.5322,.0296;-3.2613,1.808,.0365; 0.9125980 0.4094789 0.3461855 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.616030988206 -637.616030988 1 0.7900 6.306101330165e+02 -3.404016730897e+03 1.173888970516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 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. 0.7900 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9344 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.67D-14 1.04D-09 XBig12= 2.76D+02 1.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 3.00D+01 8.95D-01. 93 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 9.15D-01 1.81D-01. 93 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 1.80D-02 3.21D-02. 93 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 1.76D-04 1.36D-03. 93 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 1.56D-06 1.27D-04. 93 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 1.41D-08 9.69D-06. 62 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 1.11D-10 6.96D-07. 10 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 9.04D-13 6.79D-08. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 7.43D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 726 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.160 -3.803 143.244 7.679 -2.386 128.459 233.660 -9.161 155.555 0.712 -7.115 150.795 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 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 -0.06872 0.00624 0.00612 0.10531 -0.00749 0.04371 0.00286 0.00124 -0.00025 0.00101 -0.00264 0.03133 -0.00295 -0.00184 -0.00254 -0.00182 -0.00026 -0.00029 0.03136 -0.02189 -0.02218 0.01387 0.00059 0.01533 0.00068 -0.00728 -0.00126 -0.00132 0.00519 0.06374 0.00588 -77.25500 27.90259 27.35929 118.39002 -33.48677 -26.49537 3.22020 5.55599 -1.13942 4.52826 -2.96953 10.12140 -3.31744 -8.21259 -2.85571 -8.12581 -1.16755 -1.30086 10.13348 -24.60677 -24.92965 15.58842 2.64761 17.23120 3.05767 -8.18936 -5.62075 -5.92203 23.17645 91.42275 26.27840 -27.56651 9.95634 9.76248 42.24450 -11.94891 -9.45421 1.14905 1.98252 -0.40657 1.61580 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0.693147 0.113798e+09 8.056133 18.549931 0.241300e+07 6.382558 14.696383 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7056 -0.8125 0.0452 3.7939 -66.1731 -95.8163 -84.4861 -2.0070 -1.4424 -7.3505 15.9854 -13.6577 -2.3276 -2.0070 -1.4424 -7.3505 40.1418 -8.8751 4.2424 2.5790 -20.2746 -5.5160 18.7292 -8.2625 5.3941 -14.7505 -2520.9737 -1193.2424 -551.0926 24.1499 -40.5762 2.5729 -28.8912 -0.1063 -38.2679 -650.3430 -525.0551 -282.8316 -55.4236 -1.2644 3.3139 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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) 0 2-A -637.616031 0.789971 0. 0.750469 3.916E-9 1.584E-6 0.2580351 0.2732404 -637.3427905 -637.3418464 -637.4016318 11.634007,-10.1799763,-1.4540307,-2.7317709,-1.458729,-5.1747458 C01 [X(C11H16B1N2O1)] 1.4393751 -0.3951223 0.0090503 0.8218133 0.3786419 0.4400593 1.1246353 0.1068027 0.2724887 0.7502628 0.1234842 0.1453923 0.0426945 0.0636773 0.0012721 -0.051391 -0.0802712 0.0001129 -0.1168902 0.041148 -0.0062077 0.0206263 0.0212978 0.0657097 -0.149808 0.034761 -0.0070279 -0.0243579 -0.0047481 -0.0860614 -0.4058598 -0.0495734 -0.4665692 0.3144633 0.2546781 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AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.2082,-1.2723,-1.0872;.3383,-2.0321,-.5189;.2451,-.9757,-2.0371;-1.5875,-1.3364,-1.0426;-2.2232,-.7137,-1.683;-2.2016,-1.9959,-.0369;-3.5263,-1.6226,.2242;-4.1604,-1.7174,-.6765;-3.914,-2.2979,.998;-3.5811,-.5838,.5941;1.7757,.1169,.1329;2.7717,.303,-.7849;3.6761,-.9604,.7671;1.8675,-.9784,1.9102;3.9353,-.3467,-.4123;2.6472,.8696,-1.6115;4.3125,-1.5707,1.3996;4.8419,-.3167,-1.0079;2.362,-.669,1.0857;-.1147,1.6605,-.9925;-.6066,.4719,1.3135;-1.2274,2.3886,-.8043;.4567,1.876,-1.9086;-1.6949,1.2516,1.4271;-.4126,-.2142,2.151;-2.1366,2.245,.386;-1.5265,3.1557,-1.5307;-2.3305,1.1996,2.3212;-2.2725,3.2366,.8614;.2916,.5238,.0205;-3.1562,1.9821,.0367; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C11H16BN2O)] 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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.2082,-1.2723,-1.0872;.3383,-2.0321,-.5189;.2451,-.9757,-2.0371;-1.5875,-1.3364,-1.0426;-2.2232,-.7137,-1.683;-2.2016,-1.9959,-.0369;-3.5263,-1.6226,.2242;-4.1604,-1.7174,-.6765;-3.914,-2.2979,.998;-3.5811,-.5838,.5941;1.7757,.1169,.1329;2.7717,.303,-.7849;3.6761,-.9604,.7671;1.8675,-.9784,1.9102;3.9353,-.3467,-.4123;2.6472,.8696,-1.6115;4.3125,-1.5707,1.3996;4.8419,-.3167,-1.0079;2.362,-.669,1.0857;-.1147,1.6605,-.9925;-.6066,.4719,1.3135;-1.2274,2.3886,-.8043;.4567,1.876,-1.9086;-1.6949,1.2516,1.4271;-.4126,-.2142,2.151;-2.1366,2.245,.386;-1.5265,3.1557,-1.5307;-2.3305,1.1996,2.3212;-2.2725,3.2366,.8614;.2916,.5238,.0205;-3.1562,1.9821,.0367; chk=53_OlefOMe_TS.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 12 1 1 12 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53_OlefOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 780 A 689 A 689 1037 780 55 54 961.9258414497 31 31 31 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 -0.0242450732 0.000000 1.094926 0.000000 1.093487 1.851880 0.000000 1.381545 2.113513 2.116035 0.000000 2.174246 3.107162 2.507332 1.096326 0.000000 2.366568 2.585507 3.320875 1.350403 2.086654 0.000000 3.585007 3.956619 4.444693 2.333571 2.482199 1.400808 0.000000 3.998311 4.512393 4.670059 2.626536 2.402666 2.079264 1.105605 0.000000 4.374124 4.522565 5.315830 3.240528 3.543425 2.023448 1.097783 1.789303 0.000000 3.831105 4.324099 4.660113 2.686942 2.654401 2.072446 1.103974 1.798603 1.792185 0.000000 2.711902 2.666291 2.871498 3.847781 4.469801 4.506886 5.580789 6.265530 6.241184 5.422111 0.000000 3.384196 3.383048 3.096252 4.664454 5.175887 5.529813 6.662657 7.221326 7.392047 6.560991 1.367161 0.000000 4.315495 3.734097 4.431195 5.578737 6.392647 6.022168 7.253109 8.004208 7.710513 7.269027 2.274648 2.196096 0.000000 3.657794 3.057689 4.267727 4.559020 5.451174 4.624314 5.687739 6.600937 5.999909 5.619170 2.089700 3.118267 2.139659 0.000000 4.298877 3.973666 4.080784 5.646058 6.298922 6.365707 7.596550 8.215091 8.210174 7.587154 2.275045 1.383786 1.354515 3.173152 0.000000 3.607760 3.865837 3.058821 4.808658 5.121849 5.848247 6.906002 7.342339 7.739001 6.765299 2.090270 1.009837 3.172573 4.052884 2.139313 0.000000 5.168187 4.437143 5.358068 6.389829 7.276871 6.684192 7.926598 8.724764 8.268353 7.995739 3.299638 3.264522 1.085173 2.567017 2.218896 4.218441 0.000000 5.140265 4.843939 4.756422 6.509830 7.108360 7.305703 8.558567 9.116559 9.198572 8.578114 3.300100 2.172379 2.218999 4.219035 1.085150 2.566728 2.765678 0.000000 3.419270 2.920315 3.785119 4.535866 5.356504 4.883419 6.026904 6.837107 6.484561 5.964036 1.367143 2.147526 1.383173 1.010040 2.196111 3.118261 2.171621 3.264474 0.000000 2.935786 3.750267 2.858330 3.339619 3.249526 4.317130 4.888504 5.279874 5.836551 4.423813 2.687602 3.196464 4.933100 4.395330 4.557193 2.938875 5.980236 5.336403 3.984943 0.000000 2.994014 3.243495 3.747951 3.127839 3.605268 3.233818 3.754696 4.624096 4.325526 3.237245 2.682374 3.980550 4.548769 2.929261 4.927159 4.393291 5.327006 5.974633 3.188452 2.640508 0.000000 3.810610 4.698410 3.873796 3.749935 3.374596 4.556508 4.736224 5.047515 5.694653 4.041128 3.880474 4.510332 6.142429 5.318280 5.855681 4.239297 7.157102 6.648016 5.079885 1.342990 2.923067 0.000000 3.320861 4.149447 2.862368 3.904860 3.733521 5.055807 5.714219 5.978888 6.706112 5.349551 3.000365 3.016000 5.056567 4.972058 4.390890 2.428893 6.139321 4.984864 4.367264 1.100967 3.672014 2.078055 0.000000 3.860301 4.324734 4.552451 3.578935 3.716721 3.598098 3.614091 4.395283 4.208040 2.760518 3.873971 5.073794 5.846034 4.230511 6.134880 5.313453 6.637403 7.149675 4.501563 2.918626 1.343624 2.547606 4.018152 0.000000 3.412801 3.316170 4.307241 3.583148 4.269323 3.340950 3.923134 4.929512 4.234523 3.549629 2.995126 4.361974 4.380572 2.416793 5.048948 4.969231 4.973059 6.131746 3.006709 3.672114 1.099844 4.021439 4.648033 2.077702 0.000000 4.273223 5.023682 4.681539 3.894720 3.611374 4.262407 4.112781 4.574340 4.916415 3.183064 4.460905 5.406890 6.648888 5.361611 6.650004 5.363502 7.561649 7.563389 5.405473 2.515971 2.518974 1.504733 3.482332 1.505227 3.483510 0.000000 4.641252 5.604784 4.523601 4.518910 3.934541 5.406089 5.469004 5.604756 6.468035 4.766544 4.786091 5.212337 7.020589 6.360019 6.583957 4.759464 8.063451 7.272316 6.049319 2.125628 4.017244 1.097933 2.390268 3.521645 5.113810 2.208016 0.000000 4.715009 5.062815 5.509977 4.277663 4.439080 3.973437 3.713712 4.565448 4.060890 2.779818 4.777191 6.040204 6.569596 4.747172 7.008749 6.352342 7.256237 8.051352 5.199787 4.012774 2.125277 3.521239 5.110423 1.098223 2.388709 2.207995 4.394238 0.000000 5.328048 6.039869 5.699346 5.000652 4.699030 5.309480 5.058543 5.520022 5.774368 4.047129 5.162500 6.063029 7.280741 6.000492 7.280031 5.993447 8.170796 8.169101 6.064889 3.252221 3.259324 2.141469 4.119756 2.143271 4.126715 1.108010 2.507012 2.506698 0.000000 2.168583 2.612616 2.546446 2.849844 3.279860 3.545169 4.384540 5.032725 5.157920 4.068576 1.543067 2.617012 3.770340 2.882952 3.771195 2.886566 4.738893 4.740196 2.616174 1.575838 1.575153 2.542627 2.361562 2.540476 2.362048 2.998689 3.555009 3.553122 3.826281 0.000000 4.532682 5.351089 4.961663 3.826021 3.330947 4.091642 3.628494 3.899154 4.451649 2.659996 5.273771 6.215698 7.474800 6.124792 7.477595 6.134655 8.382262 8.387191 6.211302 3.226961 3.226745 2.143051 4.104643 2.145321 4.101417 1.109340 2.547468 2.552118 1.742037 3.743535 0.000000 C11H16BN2O(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 0 186.94149999999993 AuxInfo=1/0/N:26,22,24,20,21,13,15,11,30,19,12;1,7,4,6/E:(2,3)(4,5)(6,7)(10,11);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.3,3.3/rA:31nC3HHC3HOCHHHC3NC3HC3HHHNC3C3C3HC3HCHHHBH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;;s12s13;s12;s13;s15;s11s13s14;;;s20;s20;s21;s21;s22s24;s22;s24;s26;s11s20s21;s26;/rC:-.1345,-1.261,-1.1249;.4447,-2.0044,-.5675;.3132,-.919,-2.0621;-1.509,-1.398,-1.0989;-2.1693,-.7944,-1.7326;-2.0988,-2.112,-.1161;-3.4441,-1.8145,.1371;-4.0622,-1.921,-.7733;-3.8044,-2.5271,.8904;-3.5573,-.789,.5299;1.7602,.2006,.151;2.7553,.4599,-.75;3.7073,-.7907,.7838;1.8895,-.9298,1.9038;3.947,-.1369,-.378;2.6104,1.0385,-1.5649;4.3677,-1.3817,1.41;4.8574,-.0457,-.9615;2.3763,-.5758,1.0927;-.1959,1.6696,-.9621;-.6504,.4031,1.3099;-1.3472,2.3341,-.771;.3736,1.936,-1.8659;-1.7793,1.1222,1.4278;-.4301,-.2913,2.1338;-2.2609,2.1154,.4044;-1.678,3.1013,-1.4833;-2.4212,1.0162,2.3126;-2.4538,3.0871,.9006;.2581,.5322,.0296;-3.2613,1.808,.0365; 0.9125980 0.4094789 0.3461855 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= 775 775 775 775 775 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.979729746053 -638.059932794372 -0.080203048319 -638.308192936141 -0.248260141768 -638.308967438516 -0.000774502376 -638.309016784076 -0.000049345560 -638.309025388529 -0.000008604453 -638.309026263581 -0.000000875052 -638.309026482272 -0.000000218691 -638.309026575208 -0.000000092936 -638.309026627812 -0.000000052603 -638.309026647729 -0.000000019918 -638.309026654451 -0.000000006721 -638.309026655803 -0.000000001352 -638.309026656081 -0.000000000278 -638.309026656184 -0.000000000103 -638.309026656201 -0.000000000018 -638.309026656 16 0.7891 6.347949999185e+02 -3.409388987161e+03 1.174383364209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571630370 LenY= 1571021190 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. 0.7891 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 C H H C H O C H H H C N C H C H H H N C C C H C H C H H H B H 13 1 1 13 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 11 1 -0.03890 0.00644 0.00639 0.03824 -0.00758 0.02253 0.00266 0.00107 -0.00023 0.00092 -0.01252 0.01305 -0.00301 -0.00184 -0.00281 -0.00181 -0.00028 -0.00031 0.01318 -0.01349 -0.01364 0.00483 0.00057 0.00577 0.00069 -0.00504 -0.00120 -0.00131 0.00547 0.03722 0.00616 -43.73558 28.78428 28.54358 42.99162 -33.87649 -13.65627 2.98860 4.77062 -1.03747 4.11654 -14.07395 4.21579 -3.38683 -8.22995 -3.16118 -8.09842 -1.24675 -1.40319 4.25893 -15.16166 -15.33298 5.42943 2.53038 6.48747 3.08545 -5.66938 -5.35347 -5.87773 24.46726 53.38226 27.54934 -15.60594 10.27095 10.18506 15.34048 -12.08797 -4.87290 1.06641 1.70227 -0.37020 1.46888 -5.02194 1.50430 -1.20851 -2.93665 -1.12799 -2.88972 -0.44487 -0.50069 1.51969 -5.41006 -5.47119 1.93736 0.90290 2.31489 1.10097 -2.02298 -1.91025 -2.09732 8.73053 19.04812 9.83029 -14.58862 9.60140 9.52111 14.34046 -11.29998 -4.55524 0.99689 1.59131 -0.34606 1.37313 -4.69457 1.40624 -1.12973 -2.74522 -1.05446 -2.70134 -0.41587 -0.46806 1.42063 -5.05738 -5.11453 1.81106 0.84404 2.16399 1.02920 -1.89110 -1.78573 -1.96060 8.16140 17.80640 9.18947 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 0.109691 0.010488 0.012675 -0.307838 -0.013070 -0.176340 0.011243 0.007075 0.002434 0.003525 -0.096428 -0.108873 -0.002479 -0.005730 -0.003081 -0.009855 0.001071 0.002789 -0.109044 0.009218 0.007408 -0.008321 -0.000463 -0.006359 0.001637 -0.000080 -0.003520 -0.000559 -0.000690 -0.050772 0.002063 -0.101143 -0.005487 -0.003271 0.261684 0.009939 0.134155 -0.005564 -0.003351 -0.001906 -0.001875 0.117685 0.129687 0.005103 -0.001642 0.007801 0.000118 -0.000436 -0.001676 0.141625 -0.008122 -0.014325 0.018603 0.001186 0.020101 -0.003260 0.001563 0.003499 -0.003139 0.001581 0.072453 -0.000144 -0.008548 -0.005001 -0.009404 0.046154 0.003131 0.042185 -0.005680 -0.003724 -0.000528 -0.001650 -0.021258 -0.020814 -0.002624 0.007372 -0.004720 0.009736 -0.000635 -0.001113 -0.032581 -0.001096 0.006917 -0.010282 -0.000724 -0.013742 0.001623 -0.001483 0.000021 0.003698 -0.000891 -0.021681 -0.001920 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 -0.036517 0.006174 -0.000631 0.014415 -0.022773 0.073678 0.003130 0.001500 0.002475 -0.001191 0.006622 0.073948 -0.000275 0.006304 0.001570 0.001359 -0.002054 0.000127 0.076630 -0.018273 -0.023552 0.042553 -0.001712 0.051533 0.000624 0.001584 -0.000703 0.002868 -0.001876 0.044093 -0.001379 -0.027048 -0.003434 0.003870 0.019433 0.027295 0.068360 -0.002737 -0.000497 -0.003917 -0.004446 0.001440 0.045359 0.002001 -0.006571 0.000948 0.002362 0.001967 -0.002287 0.048983 -0.013886 -0.011378 0.032830 0.002083 0.031416 -0.002853 0.001594 0.003731 -0.004888 -0.000874 0.029062 0.000321 -0.132913 0.005159 0.004304 0.442555 -0.002741 0.303865 -0.000888 0.000154 -0.001124 0.001510 0.116435 0.170331 0.007963 -0.005710 0.009280 -0.007900 -0.001108 0.000178 0.163446 -0.019006 -0.016978 0.038807 -0.003213 0.045215 0.000831 0.002483 -0.003608 0.001936 0.000878 0.090976 0.000333 0.1442 0.8064 0.5736 0.0287 -0.5828 0.8121 0.9891 -0.1006 -0.1072 -0.2022 0.0859 0.1163 -27.135 11.523 15.611 -9.682 4.112 5.57 -9.051 3.844 5.207 1 C 13 -0.2882 0.7207 -0.6305 -0.1144 0.6278 0.7699 0.9507 0.294 -0.0985 -0.0125 -3.0E-4 0.0128 -6.652 -0.152 6.804 -2.374 -0.054 2.428 -2.219 -0.051 2.27 2 H 1 -0.1491 -0.4385 0.8863 -0.0797 0.8987 0.4313 0.9856 0.0063 0.1689 -0.0122 -0.0012 0.0133 -6.501 -0.614 7.115 -2.32 -0.219 2.539 -2.168 -0.205 2.373 3 H 1 0.8583 0.2997 -0.4166 0.5126 -0.5408 0.6669 0.0254 0.786 0.6178 -0.3122 -0.2978 0.61 -41.899 -39.957 81.856 -14.951 -14.258 29.208 -13.976 -13.328 27.304 4 C 13 0.8013 0.3418 -0.491 0.1013 0.7313 0.6745 -0.5896 0.5902 -0.5514 -0.0395 0.0043 0.0353 -21.08 2.272 18.808 -7.522 0.811 6.711 -7.031 0.758 6.274 5 H 1 -0.1391 -0.6283 0.7654 0.9759 -0.2182 -0.0018 0.1681 0.7467 0.6435 -0.2197 -0.1929 0.4126 15.896 13.961 -29.857 5.672 4.982 -10.654 5.302 4.657 -9.959 6 O 17 -0.0177 0.713 0.7009 0.237 -0.678 0.6958 0.9714 0.1784 -0.157 -0.0065 -0.0057 0.0123 -0.874 -0.771 1.645 -0.312 -0.275 0.587 -0.292 -0.257 0.549 7 C 13 0.1123 -0.5467 0.8298 -0.0917 0.8258 0.5565 0.9894 0.1386 -0.0426 -0.0039 -0.0034 0.0073 -2.077 -1.822 3.899 -0.741 -0.65 1.391 -0.693 -0.608 1.3 8 H 1 0.61 -0.5119 0.6048 0.0752 0.7973 0.5989 0.7888 0.3198 -0.5249 -0.0035 -0.0025 0.006 -1.882 -1.343 3.225 -0.672 -0.479 1.151 -0.628 -0.448 1.076 9 H 1 0.4302 -0.3017 0.8508 0.3297 0.9299 0.163 0.8404 -0.2104 -0.4995 -0.0044 -0.002 0.0065 -2.366 -1.084 3.45 -0.844 -0.387 1.231 -0.789 -0.362 1.151 10 H 1 0.9785 -0.1208 0.1672 -0.205 -0.479 0.8535 0.0231 0.8694 0.4935 -0.097 -0.0869 0.1839 -13.016 -11.668 24.684 -4.645 -4.163 8.808 -4.342 -3.892 8.234 11 C 13 0.4927 -0.5667 0.6604 0.8397 0.1105 -0.5316 0.2283 0.8165 0.5303 -0.1331 -0.1279 0.261 -5.134 -4.931 10.066 -1.832 -1.76 3.592 -1.713 -1.645 3.357 12 N 14 -0.3079 -0.4931 0.8136 0.9491 -0.219 0.2265 0.0665 0.8419 0.5355 -0.0082 -0.0019 0.0101 -1.101 -0.26 1.361 -0.393 -0.093 0.486 -0.367 -0.087 0.454 13 C 13 0.8516 -0.5017 0.1518 0.3288 0.7368 0.5907 -0.4082 -0.4532 0.7925 -0.0106 -0.0034 0.014 -5.664 -1.818 7.482 -2.021 -0.649 2.67 -1.889 -0.606 2.496 14 H 1 -0.0155 -0.4683 0.8835 0.9934 -0.1075 -0.0396 0.1135 0.877 0.4668 -0.0097 -0.0033 0.0129 -1.296 -0.441 1.737 -0.462 -0.157 0.62 -0.432 -0.147 0.579 15 C 13 0.9388 -0.2711 -0.2124 0.3394 0.8328 0.4373 0.0584 -0.4827 0.8739 -0.0108 -0.0035 0.0143 -5.752 -1.855 7.607 -2.053 -0.662 2.714 -1.919 -0.619 2.537 16 H 1 0.6721 0.4631 -0.5777 0.0704 0.7368 0.6725 0.7371 -0.4927 0.4626 -0.002 -0.0016 0.0037 -1.086 -0.877 1.963 -0.387 -0.313 0.7 -0.362 -0.293 0.655 17 H 1 0.3942 -0.3516 0.8491 0.1409 0.9361 0.3222 0.9081 0.0074 -0.4186 -0.0022 -0.0016 0.0038 -1.2 -0.851 2.051 -0.428 -0.304 0.732 -0.4 -0.284 0.684 18 H 1 0.729 0.1879 -0.6582 0.6418 -0.522 0.5618 0.238 0.832 0.5012 -0.1335 -0.1285 0.262 -5.149 -4.956 10.105 -1.837 -1.768 3.606 -1.718 -1.653 3.371 19 N 14 0.4551 0.6903 0.5625 -0.1214 -0.5777 0.8072 0.8821 -0.4357 -0.1791 -0.0357 0.0146 0.0211 -4.785 1.959 2.826 -1.707 0.699 1.008 -1.596 0.653 0.943 20 C 13 0.4941 0.7668 0.4098 -0.1688 -0.3777 0.9104 0.8528 -0.519 -0.0572 -0.0386 0.0161 0.0225 -5.176 2.157 3.02 -1.847 0.769 1.078 -1.727 0.719 1.007 21 C 13 0.7814 -0.1615 -0.6028 -0.337 0.7038 -0.6254 0.5252 0.6918 0.4955 -0.0424 -0.0363 0.0787 -5.695 -4.866 10.561 -2.032 -1.736 3.768 -1.9 -1.623 3.523 22 C 13 -0.321 0.4644 0.8254 0.837 0.547 0.0177 -0.4432 0.6965 -0.5643 -0.0033 -0.0015 0.0049 -1.783 -0.82 2.603 -0.636 -0.293 0.929 -0.595 -0.274 0.868 23 H 1 -0.5606 0.71 -0.4262 -0.6338 -0.0367 0.7726 0.5329 0.7033 0.4706 -0.0477 -0.0417 0.0894 -6.406 -5.591 11.997 -2.286 -1.995 4.281 -2.137 -1.865 4.002 24 C 13 -0.2602 0.9228 -0.284 0.6593 0.3847 0.646 -0.7054 0.0192 0.7086 -0.0037 -8.0E-4 0.0045 -1.97 -0.424 2.394 -0.703 -0.151 0.854 -0.657 -0.141 0.798 25 H 1 -0.2703 -0.3828 0.8834 0.8432 -0.537 0.0253 0.4647 0.7517 0.4679 -0.003 -0.001 0.0041 -0.409 -0.14 0.549 -0.146 -0.05 0.196 -0.136 -0.047 0.183 26 C 13 0.7979 -0.1601 -0.5811 0.5384 0.6227 0.5677 -0.271 0.7659 -0.5831 -0.0061 -4.0E-4 0.0065 -3.253 -0.212 3.465 -1.161 -0.076 1.236 -1.085 -0.071 1.156 27 H 1 -0.6161 0.6747 -0.4064 0.5671 0.7381 0.3656 -0.5466 0.0053 0.8374 -0.0069 0.0 0.0069 -3.695 0.012 3.682 -1.318 0.004 1.314 -1.232 0.004 1.228 28 H 1 0.8375 0.344 0.4247 -0.2479 -0.4533 0.8562 -0.487 0.8223 0.2944 -0.0019 -0.0011 0.003 -1.016 -0.588 1.604 -0.362 -0.21 0.572 -0.339 -0.196 0.535 29 H 1 -0.1451 -0.4821 0.864 0.9536 -0.301 -0.0077 0.2638 0.8228 0.5034 -0.0773 -0.0649 0.1422 -13.239 -11.116 24.355 -4.724 -3.966 8.69 -4.416 -3.708 8.124 30 B 11 PT6458S 2024-09-25T23:57:13.000 -19.26228 -14.49645 -14.49589 -10.34477 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-638.3090267 S2=0.789132 S2-1=0. 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