Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 57 58 294 (5D, 7F) def2SVP 84 84 C1[X(C11H14BN2O2)] C1[X(C11H14BN2O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 202.9409 0 2 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:.6165,1.1476,-.056;2.6008,2.1884,.0119;1.6448,3.1267,.2468;3.6806,2.279,-.0486;1.723,4.1928,.4344;1.9428,.9917,-.1699;2.3675,.0551,-.3274;.4405,2.4589,.1982;-.4792,2.8622,.3351;-1.2573,-.249,1.2294;-1.6004,.3268,-1.3146;-2.5888,-.4648,1.3117;-.6677,-.3669,2.1495;-2.9184,.0784,-1.1439;-1.2686,.6376,-2.3152;-3.5016,-.3392,.1513;-3.0901,-.7521,2.243;-3.651,.1704,-1.9538;-.5767,.0824,-.149;-4.7004,-.5623,.2637;.3096,-1.7438,-.7834;.5345,-1.492,-1.8274;1.407,-2.2036,-.0215;1.2972,-2.6484,.9755;2.647,-1.6477,-.282;3.7348,-2.2469,.3784;3.7778,-3.3257,.1573;4.6521,-1.7692,.0103;3.6675,-2.1107,1.4729;-.599,-2.343,-.6738; /usr/local/CompChem/Gaussian/g16/g16 Output=22_OMe_TS.log chk=22_OMe_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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 26 26 26 6 8 19 3 4 6 5 8 7 25 9 12 13 19 14 15 19 16 17 16 18 20 22 23 30 24 25 26 27 28 29 1.3403 1.3473 1.6022 1.3599 1.0853 1.3777 1.0853 1.3779 1.0404 1.7262 1.0135 1.3514 1.0991 1.5726 1.352 1.099 1.5705 1.4817 1.096 1.4806 1.0959 1.2245 1.0972 1.4129 1.0939 1.0972 1.3837 1.4065 1.102 1.0978 1.105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 7 7 23 25 25 25 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 25 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 30 30 24 25 25 23 26 26 27 28 29 28 29 29 104.984 130.8945 124.1086 130.6552 106.6385 122.703 131.0673 105.9035 123.028 111.1218 121.4342 127.3733 161.8364 111.3521 122.0963 126.5508 117.4148 120.894 121.6129 117.4623 120.8739 121.5319 123.0777 122.9782 113.9437 123.1092 122.8852 114.0055 117.7966 121.0522 121.1481 114.3022 115.15 113.6551 115.379 113.0383 114.3799 122.975 117.6323 115.0606 104.8411 123.9064 115.6918 110.6712 107.663 111.4359 109.0274 108.7727 109.2285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 6 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 30 30 21 21 24 24 7 7 7 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 7 7 25 25 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 23 23 23 23 25 25 25 25 26 26 26 26 26 26 2 7 2 7 3 9 3 9 10 11 10 11 5 8 5 8 1 7 1 7 1 9 1 9 25 25 23 26 16 17 16 17 1 11 1 11 16 18 16 18 1 10 1 10 14 20 14 20 12 20 12 20 24 25 24 25 7 26 7 26 27 28 29 27 28 29 0.0999 177.2581 -178.6022 -1.444 -0.0874 -179.7908 178.7277 -0.9758 107.6462 -118.0585 -70.8395 63.4557 -0.2328 179.3568 -179.57 0.0196 -0.0763 -177.025 -179.4788 3.5725 0.0426 179.7299 179.6735 -0.6392 -33.1114 143.5524 23.6485 -112.2811 179.9127 -0.3089 -3.2544 176.5239 143.0588 8.0767 -40.2427 -175.2248 -179.6264 0.2589 4.4863 -175.6285 -143.2762 -8.6875 41.0054 175.5942 -1.693 178.9386 178.5104 -0.8579 1.0444 -179.5879 -178.8501 0.5176 -169.3239 35.2312 -35.6507 168.9044 47.3892 -172.4469 -109.9761 30.1878 -172.4212 -53.354 66.4039 55.8323 174.8994 -65.3426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 310 A 294 A 498 310 1034.2629208980 30 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 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.52193 0.00047 0.00121 0.00317 0.00504 0.00692 0.00792 0.00880 0.01117 0.01212 0.01328 0.01724 0.01793 0.01810 0.01926 0.02212 0.02227 0.02247 0.02398 0.03413 0.03514 0.03971 0.04768 0.05583 0.05857 0.06299 0.06313 0.08494 0.08851 0.09398 0.09858 0.10151 0.10464 0.10564 0.10583 0.10817 0.11092 0.11559 0.12537 0.13224 0.13758 0.14638 0.14694 0.15261 0.17746 0.18723 0.18839 0.19561 0.21124 0.21651 0.22691 0.23650 0.23838 0.25149 0.26266 0.31320 0.32418 0.32959 0.33589 0.33957 0.34597 0.34742 0.35055 0.35211 0.35482 0.35549 0.35704 0.36099 0.37442 0.38372 0.38527 0.39807 0.40884 0.42360 0.45814 0.46325 0.48117 0.51872 0.57326 0.59333 0.63875 0.76918 0.84898 1.00317 5.262667258e-08 -8.96671750e-08 Linear search 1 2 0.00037036 0.00000018 0.00000012 0.00000003 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 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 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 2.54276 2.54932 2.99158 2.56770 2.05082 2.60420 2.05056 2.60726 1.94618 3.40732 1.91457 2.55771 2.07667 2.94678 2.56586 2.07942 2.94161 2.79333 2.07045 2.79192 2.07054 2.31992 2.06785 2.60787 2.06147 2.07107 2.60091 2.65840 2.08320 2.07391 2.08678 1.82883 2.26392 2.19044 2.27924 1.86226 2.14167 2.28750 1.84975 2.14593 1.93970 2.11827 2.21629 2.75318 1.94422 2.12605 2.21234 2.05138 2.10043 2.13024 2.04265 2.09862 2.13885 2.14899 2.14249 1.99170 2.14810 2.14342 1.99165 2.05553 2.11497 2.11266 2.06906 2.02950 2.00376 2.06371 2.02246 2.02476 2.13827 2.09774 2.00486 1.86602 2.23643 2.01511 1.93624 1.87841 1.94270 1.90310 1.90010 1.90264 -0.00190 -3.00982 3.13987 0.13195 -0.00096 -3.10836 3.14047 0.03307 1.13775 -2.64506 -2.00363 0.49674 -0.01272 3.13060 3.13551 -0.00436 0.00403 3.00268 -3.13157 -0.13292 0.00341 3.10874 -3.13663 -0.03130 0.58255 -2.40279 -0.52878 -3.04371 -3.14105 0.00360 -0.04964 3.09502 2.65181 0.14234 -0.54228 -3.05175 3.13859 -0.00818 0.07892 -3.06785 -2.68098 -0.15671 0.54719 3.07146 -0.03891 3.11031 3.09986 -0.03411 0.02338 -3.12583 -3.11345 0.02053 -2.92582 0.54014 -0.40509 3.06087 0.71057 -2.96720 -2.13028 0.47512 -2.72205 -0.64141 1.44243 1.09009 -3.11246 -1.02862 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00011 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 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 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00007 -0.00009 0.00008 -0.00026 0.00045 -0.00057 0.00002 0.00001 0.00003 0.00002 -0.00033 -0.00029 -0.00032 -0.00027 -0.00003 0.00000 -0.00013 -0.00010 0.00040 0.00034 0.00029 0.00023 0.00020 0.00016 0.00020 0.00016 -0.00014 -0.00010 -0.00017 -0.00013 0.00035 0.00029 0.00012 0.00006 -0.00060 0.00033 -0.00067 0.00025 0.00137 0.00138 0.00137 0.00030 0.00032 0.00031 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00006 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00010 0.00016 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00007 -0.00004 0.00009 -0.00004 -0.00003 0.00008 0.00031 0.00019 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2.13022 2.04265 2.09863 2.13884 2.14899 2.14249 1.99170 2.14811 2.14342 1.99165 2.05553 2.11498 2.11265 2.06901 2.02951 2.00376 2.06369 2.02239 2.02472 2.13836 2.09770 2.00482 1.86610 2.23673 2.01530 1.93625 1.87841 1.94270 1.90310 1.90010 1.90263 -0.00187 -3.01010 3.13957 0.13134 -0.00099 -3.10838 3.14075 0.03336 1.13827 -2.64458 -2.00351 0.49682 -0.01273 3.13049 3.13561 -0.00436 0.00401 3.00298 -3.13149 -0.13252 0.00343 3.10875 -3.13670 -0.03139 0.58263 -2.40305 -0.52833 -3.04428 -3.14104 0.00361 -0.04961 3.09504 2.65148 0.14205 -0.54260 -3.05203 3.13856 -0.00817 0.07879 -3.06794 -2.68058 -0.15637 0.54748 3.07169 -0.03871 3.11047 3.10006 -0.03394 0.02324 -3.12593 -3.11362 0.02039 -2.92547 0.54043 -0.40497 3.06093 0.70997 -2.96688 -2.13096 0.47538 -2.72068 -0.64002 1.44380 1.09039 -3.11214 -1.02831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.001705 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.852034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 26 26 26 6 8 19 3 4 6 5 8 7 25 9 12 13 19 14 15 19 16 17 16 18 20 22 23 30 24 25 26 27 28 29 1.3456 1.349 1.5831 1.3588 1.0852 1.3781 1.0851 1.3797 1.0299 1.8031 1.0131 1.3535 1.0989 1.5594 1.3578 1.1004 1.5566 1.4782 1.0956 1.4774 1.0957 1.2276 1.0943 1.38 1.0909 1.096 1.3763 1.4068 1.1024 1.0975 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 7 7 23 25 25 25 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 25 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 30 30 24 25 25 23 26 26 27 28 29 28 29 29 104.7843 129.713 125.5027 130.591 106.6995 122.7084 131.064 105.9831 122.9528 111.1368 121.3678 126.9841 157.7458 111.3956 121.8137 126.7576 117.5354 120.3459 122.0536 117.0353 120.2418 122.5473 123.1282 122.7556 114.116 123.0771 122.8091 114.1132 117.773 121.1791 121.0465 118.5483 116.2816 114.807 118.2421 115.8783 116.0102 122.5139 120.1915 114.8698 106.9149 128.1379 115.4571 110.9381 107.6247 111.3085 109.0394 108.8679 109.013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 6 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 30 30 21 21 24 24 7 7 7 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 7 7 25 25 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 23 23 23 23 25 25 25 25 26 26 26 26 26 2 7 2 7 3 9 3 9 10 11 10 11 5 8 5 8 1 7 1 7 1 9 1 9 25 25 23 26 16 17 16 17 1 11 1 11 16 18 16 18 1 10 1 10 14 20 14 20 12 20 12 20 24 25 24 25 7 26 7 26 27 28 29 27 28 -0.1086 -172.4499 179.9013 7.56 -0.0549 -178.096 179.9357 1.8946 65.1884 -151.5505 -114.7998 28.4612 -0.7286 179.3701 179.6516 -0.2497 0.2311 172.0411 -179.4258 -7.6157 0.1956 178.1178 -179.7157 -1.7935 33.3777 -137.6698 -30.2968 -174.3915 -179.9692 0.2063 -2.8441 177.3313 151.9374 8.1553 -31.0705 -174.8526 179.8278 -0.4684 4.5216 -175.7746 -153.6089 -8.9789 31.3517 175.9817 -2.2294 178.2075 177.609 -1.9541 1.3397 -179.0966 -178.3876 1.1761 -167.637 30.9478 -23.2099 175.3749 40.7127 -170.0083 -122.0563 27.2226 -155.962 -36.7499 82.6451 62.4574 -178.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0211682477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.9409 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8.010454 4.862108 7.937275 3.629897 3.993058 2.353252 2.513747 1.406765 0.000000 5.541827 5.756989 6.902527 5.743233 7.913617 4.789493 3.772385 6.756553 7.583373 5.536509 6.743971 6.479247 5.078362 7.494554 7.197051 7.429592 6.826543 8.412303 5.519332 8.374663 3.919135 4.249260 2.672875 2.743138 2.074276 1.102383 0.000000 5.020484 4.657300 5.941865 4.422212 6.883454 3.957935 2.977455 6.083913 7.019477 5.486167 6.857462 6.641125 4.841660 7.769956 7.294354 7.741070 7.010313 8.769689 5.443289 8.794808 4.413318 4.590101 3.266316 3.562056 2.029367 1.097465 1.791372 0.000000 5.035779 5.376846 6.493070 5.442711 7.527664 4.330107 3.351343 6.285886 7.093769 4.571172 6.381260 5.508936 3.842731 7.027926 7.041847 6.704577 5.681295 8.049054 4.968985 7.628283 4.000782 4.591339 2.653610 2.386215 2.080250 1.104278 1.794999 1.792622 0.000000 3.619837 5.421912 5.715259 6.186860 6.703619 4.163322 3.876986 4.729019 5.001901 3.051467 2.783032 3.486949 3.665238 3.251196 3.259082 3.598084 4.306034 3.969267 2.503360 4.532988 1.090881 1.851876 2.101154 2.477910 3.347655 4.444817 4.599516 5.333615 4.682638 0.000000 C11H14BN2O2(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 0 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.7782,1.2175,-.0676;-2.8974,1.8847,-.4005;-2.1476,3.0022,-.2127;-3.9611,1.7705,-.5832;-2.4217,4.0522,-.209;-2.0379,.8113,-.3101;-2.2925,-.1864,-.291;-.8557,2.563,-.0088;-.0353,3.1394,.1369;1.0762,-.4553,-1.0972;1.6456,.9879,1.0204;2.3981,-.7214,-1.2143;.4038,-.8771,-1.8573;2.949,.6551,.8363;1.4123,1.643,1.8733;3.4108,-.218,-.2624;2.8108,-1.3285,-2.0276;3.7518,1.0158,1.4889;.5419,.3637,.1175;4.5974,-.5083,-.3844;-.2609,-1.2336,1.379;-.8259,-.5767,2.0473;-.9566,-2.17,.6418;-.4589,-2.987,.107;-2.2451,-1.911,.2331;-2.9365,-3.0055,-.3173;-3.056,-3.8104,.4265;-3.9289,-2.6514,-.6241;-2.4102,-3.41,-1.1997;.7244,-1.5396,1.7333; 0.6859110 0.3814174 0.2753114 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 0.7975 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 2.92D-14 1.08D-09 XBig12= 1.83D-01 7.37D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.92D-14 1.08D-09 XBig12= 2.88D-02 4.85D-02. 87 vectors produced by pass 2 Test12= 2.92D-14 1.08D-09 XBig12= 7.26D-04 6.88D-03. 87 vectors produced by pass 3 Test12= 2.92D-14 1.08D-09 XBig12= 2.12D-05 9.31D-04. 87 vectors produced by pass 4 Test12= 2.92D-14 1.08D-09 XBig12= 2.59D-07 5.32D-05. 87 vectors produced by pass 5 Test12= 2.92D-14 1.08D-09 XBig12= 2.77D-09 6.22D-06. 87 vectors produced by pass 6 Test12= 2.92D-14 1.08D-09 XBig12= 2.54D-11 5.20D-07. 71 vectors produced by pass 7 Test12= 2.92D-14 1.08D-09 XBig12= 2.16D-13 3.98D-08. 12 vectors produced by pass 8 Test12= 2.92D-14 1.08D-09 XBig12= 2.21D-15 3.72D-09. 2 vectors produced by pass 9 Test12= 2.92D-14 1.08D-09 XBig12= 6.63D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 694 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 257.245 16.369 155.675 -8.297 0.877 130.976 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 C C C H H N H N H C C C H C H C H H B O C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 17 13 1 1 1 1 -0.02611 -0.00018 0.00212 0.00004 0.00014 0.02353 0.00015 0.01944 0.00002 -0.02521 -0.02266 0.01495 0.00074 0.01902 0.00085 -0.01638 -0.00140 -0.00156 0.07952 0.04171 -0.09178 0.00813 0.17757 -0.00664 0.02838 0.00401 0.00066 -0.00023 0.00117 0.00739 -29.35498 -0.20098 2.37829 0.20039 0.62551 7.60131 0.66844 6.28252 0.09090 -28.33899 -25.46904 16.80968 3.31205 21.37717 3.78782 -18.41001 -6.23612 -6.97644 114.06514 -25.28359 -103.18263 36.31849 199.62241 -29.66998 -17.20159 4.50426 2.93452 -1.03655 5.21850 33.03992 -10.47459 -0.07172 0.84863 0.07151 0.22320 2.71234 0.23851 2.24176 0.03244 -10.11206 -9.08799 5.99811 1.18182 7.62790 1.35159 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0.1049 0.9704 -0.2176 -0.0479 -0.0442 0.0922 -6.432 -5.935 12.367 -2.295 -2.118 4.413 -2.146 -1.98 4.125 12 C 13 0.724 -0.1457 0.6743 0.0312 0.9833 0.179 -0.6891 -0.1086 0.7164 -0.004 -0.0019 0.0059 -2.12 -1.038 3.158 -0.757 -0.37 1.127 -0.707 -0.346 1.054 13 H 1 0.8453 -0.1852 -0.5011 0.5292 0.1623 0.8328 0.073 0.9692 -0.2352 -0.0579 -0.0531 0.111 -7.77 -7.123 14.892 -2.772 -2.542 5.314 -2.592 -2.376 4.968 14 C 13 -0.5234 0.6136 0.5912 0.3101 0.7834 -0.5386 0.7936 0.0986 0.6004 -0.0033 -0.0022 0.0055 -1.763 -1.151 2.915 -0.629 -0.411 1.04 -0.588 -0.384 0.972 15 H 1 0.2316 0.9377 -0.2591 0.1369 0.2323 0.963 0.9631 -0.2585 -0.0746 -0.025 0.0045 0.0204 -3.35 0.607 2.742 -1.195 0.217 0.979 -1.117 0.203 0.915 16 C 13 0.9125 -0.1114 0.3937 0.1711 0.978 -0.1197 -0.3716 0.1765 0.9114 -0.0056 -0.0014 0.007 -2.99 -0.749 3.739 -1.067 -0.267 1.334 -0.997 -0.25 1.247 17 H 1 0.8071 -0.2152 -0.5498 0.0647 0.9579 -0.2799 0.5869 0.1903 0.787 -0.0071 -0.0014 0.0085 -3.813 -0.747 4.56 -1.361 -0.267 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8 6 1 6 1 8 6 1 1 1 1 0.001214545 0.000168803 -0.000099538 -0.000183579 -0.000046019 -0.000210287 0.000477320 0.000092816 -0.000473075 -0.000006116 -0.000022899 0.000302328 -0.000070930 -0.000041860 0.000011842 -0.000445957 -0.002384222 -0.000672504 -0.000840048 0.002985731 0.001220235 0.000187074 -0.000544776 -0.000553541 -0.000083490 -0.000122087 -0.000138854 0.000275446 -0.001398849 0.000475067 -0.000397431 0.001117459 -0.000072196 -0.000004673 -0.000006573 -0.000018837 -0.000154691 -0.000056033 -0.000000297 -0.000222352 0.000015594 -0.000394653 -0.000251069 0.000079929 -0.000036276 -0.000048493 0.000195547 0.000281380 0.000234123 0.000113772 0.000013683 0.000141909 0.000059711 0.000029552 0.008280631 -0.019237139 -0.006128567 0.000574418 0.000012894 -0.000125943 -0.008938657 0.018072214 0.007256983 0.000802278 -0.000440198 0.000048393 -0.000883475 0.002350980 -0.000298798 0.000394530 -0.000309362 -0.000400933 0.001147934 -0.000793891 0.000173114 -0.001229640 0.000030704 -0.000434939 0.000233766 -0.000073747 -0.000071761 0.000036639 0.000083722 0.000222935 -0.000041603 -0.000137984 0.000095358 -0.000198410 0.000235760 0.000000130 0.019237139 0.003285913 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8015 0.8008 0.8199 0.8047 0.8239 0.8185 0.8214 0.8161 0.8185 0.8181 0.8193 0.8182 0.8208 0.8166 0.8109 0.8134 0.8132 0.8157 0.8196 0.8167 0.8164 0.8149 0.8157 0.8155 0.8155 0.8160 0.8161 open 1 1 1 -711.568658769608 -711.568661484595 -0.000002714987 -711.568661706686 -0.000000222091 -711.568661718664 -0.000000011978 -711.568661723819 -0.000000005155 -711.568661724787 -0.000000000969 -711.568661725282 -0.000000000495 -711.568661725528 -0.000000000245 -711.568661725697 -0.000000000170 -711.568661725764 -0.000000000067 -711.568661725784 -0.000000000020 -711.568661725773 0.000000000011 -711.568661726 12 0.8161 7.042531307427e+02 -3.732786233034e+03 1.277860257786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.8161 (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 C C C H H N H N H C C C H C H C H H B O C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 17 13 1 1 1 1 -0.02973 -0.00055 0.00074 -0.00005 -0.00001 0.02053 -0.00049 0.02695 -0.00052 -0.02917 -0.02969 0.01572 0.00085 0.02713 0.00096 -0.02198 -0.00176 -0.00239 0.07383 0.05952 -0.07932 0.00838 0.12255 -0.00611 0.02200 0.00369 0.00066 -0.00025 0.00090 0.00604 -33.42773 -0.61820 0.83520 -0.21729 -0.03871 6.63286 -2.18060 8.70763 -2.31954 -32.78967 -33.37275 17.67077 3.78545 30.49765 4.31190 -24.70722 -7.86584 -10.70501 105.90069 -36.08162 -89.17329 37.46803 137.76605 -27.32270 -13.33845 4.14951 2.92823 -1.12333 4.04170 26.99267 -11.92784 -0.22059 0.29802 -0.07753 -0.01381 2.36677 -0.77809 3.10710 -0.82767 -11.70017 -11.90823 6.30537 1.35074 10.88232 1.53859 -8.81615 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0.40080 0.40657 0.41539 0.42555 0.43254 0.45737 0.47333 0.49072 0.49997 0.50520 0.51692 0.52407 0.52997 0.53596 0.54041 0.56173 0.57522 0.58154 0.60179 0.60480 0.61073 0.61627 0.62706 0.64813 0.65447 0.66519 0.68069 0.69316 0.69548 0.69889 0.70881 0.71193 0.71610 0.71808 0.72718 0.73523 0.74410 0.74877 0.76147 0.76749 0.77005 0.78104 0.78535 0.79152 0.79816 0.80313 0.80965 0.81279 0.81841 0.83742 0.84550 0.86803 0.87323 0.88889 0.90384 0.93469 0.93878 0.95408 0.96028 0.98041 0.99028 1.00629 1.01298 1.04139 1.05832 1.08288 1.09994 1.12191 1.12523 1.15203 1.16213 1.17173 1.19500 1.20582 1.23308 1.23911 1.25583 1.28028 1.29228 1.31013 1.34032 1.34595 1.35284 1.35988 1.37858 1.39482 1.40205 1.40467 1.41532 1.43961 1.45251 1.47019 1.50603 1.51949 1.56576 1.56980 1.58102 1.60692 1.61986 1.63376 1.64173 1.66626 1.68275 1.71172 1.73130 1.76222 1.77403 1.77847 1.78819 1.80660 1.80751 1.81201 1.83425 1.85024 1.86306 1.86844 1.87628 1.88584 1.89129 1.90207 1.90960 1.92843 1.93267 1.93685 1.95409 1.96979 1.98030 1.98718 1.99554 2.00593 2.02589 2.03560 2.04000 2.06033 2.07862 2.08836 2.11029 2.12074 2.12893 2.14660 2.17453 2.18070 2.20632 2.21746 2.22811 2.24684 2.25420 2.26285 2.27583 2.30728 2.31188 2.32925 2.33342 2.37107 2.38509 2.41765 2.42064 2.44358 2.44724 2.45472 2.46525 2.52758 2.53630 2.54919 2.56471 2.57464 2.58353 2.63134 2.64045 2.71420 2.71868 2.74409 2.75377 2.77967 2.79348 2.80004 2.81564 2.84085 2.85855 2.87642 2.89257 2.89680 2.90364 2.91318 2.94643 2.95249 2.96010 2.99774 3.01092 3.02188 3.03014 3.13191 3.13776 3.15123 3.17449 3.23316 3.27260 3.28635 3.40426 3.44475 3.50720 3.57670 3.61744 3.62953 3.69413 3.78951 2-A. -4.48679529e+00 1.17586865e+00 -1.08056398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4043 2.9888 -0.2747 11.7926 -112.8788 -71.2491 -96.1844 2.9303 7.3504 3.2041 -19.4414 22.1883 -2.7469 2.9303 7.3504 3.2041 -232.8122 31.4329 -1.8234 -44.1284 17.2729 2.2590 -0.7647 -4.7560 -6.8318 -2.9292 -3702.2899 -1410.4761 -441.0582 104.7890 120.6535 -0.4060 19.2132 -5.3581 18.3879 -708.5343 -596.7584 -376.2991 -0.2170 20.0576 8.2143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -711.5686617 0.816091 0. 0.751958 5.475E-9 1.576E-5 -13.167971,14.2874681,-1.1194971,-5.4980268,6.7420775,-4.2220493 C01 [X(C11H14B1N2O2)] 4.2702717 1.8038063 -0.1916712 -0.000011935 -0.000003157 0.000031232 -0.000007169 0.000004685 -0.000002509 -0.000000281 0.000001912 0.000004476 0.000000803 -0.000000679 -0.000003871 0.000000684 -0.000000564 -0.000002217 0.000010184 -0.000011212 -0.000017453 -0.000008824 -0.000008188 0.000004604 -0.000001757 -0.000002682 -0.000008324 -0.000000559 0.000000205 0.000004100 0.000025501 -0.000000060 -0.000018607 0.000024744 -0.000015071 -0.000003951 -0.000015167 0.000000489 -0.000003198 0.000000690 -0.000002037 -0.000000451 -0.000007654 -0.000002153 0.000010120 0.000000153 -0.000001631 -0.000000834 0.000012271 0.000002018 -0.000001720 -0.000000091 0.000000916 0.000000661 -0.000000458 0.000001721 0.000001237 -0.000025702 0.000057176 0.000010626 -0.000010058 -0.000002247 0.000002702 0.000052206 -0.000062650 0.000000695 -0.000004042 0.000007313 0.000005378 -0.000048014 0.000051677 -0.000024727 0.000006224 -0.000005320 -0.000004057 -0.000007940 -0.000024849 0.000009138 0.000018277 0.000005628 0.000003112 0.000002102 0.000000716 -0.000000728 0.000000532 -0.000000419 0.000001069 -0.000000269 -0.000001096 -0.000002232 -0.000004449 0.000009559 0.000005728 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:.6214,1.298,-.1138;2.6226,2.3045,.0561;1.7191,3.2591,-.2882;3.6919,2.3736,.2282;1.8387,4.323,-.4655;1.9269,1.1194,.1589;2.3228,.1781,.2922;.5037,2.6137,-.3876;-.3915,3.0365,-.6026;-.9705,-.4339,1.2144;-1.7458,.5541,-1.0909;-2.2399,-.8629,1.405;-.243,-.628,2.0148;-2.9872,.0733,-.8239;-1.6109,1.0898,-2.0426;-3.3163,-.6684,.4107;-2.5594,-1.3837,2.3145;-3.8347,.2065,-1.5055;-.562,.2466,-.1279;-4.4483,-1.101,.6067;.4608,-1.4022,-1.1391;.924,-.7878,-1.9171;1.2857,-2.0993,-.28;.912,-2.882,.39;2.5239,-1.5973,.0502;3.367,-2.4795,.7502;3.6001,-3.3683,.141;4.2984,-1.9432,.9721;2.906,-2.8075,1.6985;-.4706,-1.8982,-1.4157; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 84 C1[X(C11H14BN2O2)] 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 0 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:.6214,1.298,-.1138;2.6226,2.3045,.0561;1.7191,3.2591,-.2882;3.6919,2.3736,.2282;1.8387,4.323,-.4655;1.9269,1.1194,.1589;2.3228,.1781,.2922;.5037,2.6137,-.3876;-.3915,3.0365,-.6026;-.9705,-.4339,1.2144;-1.7458,.5541,-1.0909;-2.2399,-.8629,1.405;-.243,-.628,2.0148;-2.9872,.0733,-.8239;-1.6109,1.0898,-2.0426;-3.3163,-.6684,.4107;-2.5594,-1.3837,2.3145;-3.8347,.2065,-1.5055;-.562,.2466,-.1279;-4.4483,-1.101,.6067;.4608,-1.4022,-1.1391;.924,-.7878,-1.9171;1.2857,-2.0993,-.28;.912,-2.882,.39;2.5239,-1.5973,.0502;3.367,-2.4795,.7502;3.6001,-3.3683,.141;4.2984,-1.9432,.9721;2.906,-2.8075,1.6985;-.4706,-1.8982,-1.4157; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_OMe_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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 26 26 26 6 8 19 3 4 6 5 8 7 25 9 12 13 19 14 15 19 16 17 16 18 20 22 23 30 24 25 26 27 28 29 1.3456 1.349 1.5831 1.3588 1.0852 1.3781 1.0851 1.3797 1.0299 1.8031 1.0131 1.3535 1.0989 1.5594 1.3578 1.1004 1.5566 1.4782 1.0956 1.4774 1.0957 1.2276 1.0943 1.38 1.0909 1.096 1.3763 1.4068 1.1024 1.0975 1.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 7 7 23 25 25 25 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 25 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 30 30 24 25 25 23 26 26 27 28 29 28 29 29 104.7843 129.713 125.5027 130.591 106.6995 122.7084 131.064 105.9831 122.9528 111.1368 121.3678 126.9841 157.7458 111.3956 121.8137 126.7576 117.5354 120.3459 122.0536 117.0353 120.2418 122.5473 123.1282 122.7556 114.116 123.0771 122.8091 114.1132 117.773 121.1791 121.0465 118.5483 116.2816 114.807 118.2421 115.8783 116.0102 122.5139 120.1915 114.8698 106.9149 128.1379 115.4571 110.9381 107.6247 111.3085 109.0394 108.8679 109.013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 6 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 30 30 21 21 24 24 7 7 7 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 7 7 25 25 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 23 23 23 23 25 25 25 25 26 26 26 26 26 26 2 7 2 7 3 9 3 9 10 11 10 11 5 8 5 8 1 7 1 7 1 9 1 9 25 25 23 26 16 17 16 17 1 11 1 11 16 18 16 18 1 10 1 10 14 20 14 20 12 20 12 20 24 25 24 25 7 26 7 26 27 28 29 27 28 29 -0.1086 -172.4499 179.9013 7.56 -0.0549 -178.096 179.9357 1.8946 65.1884 -151.5505 -114.7998 28.4612 -0.7286 179.3701 179.6516 -0.2497 0.2311 172.0411 -179.4258 -7.6157 0.1956 178.1178 -179.7157 -1.7935 33.3777 -137.6698 -30.2968 -174.3915 -179.9692 0.2063 -2.8441 177.3313 151.9374 8.1553 -31.0705 -174.8526 179.8278 -0.4684 4.5216 -175.7746 -153.6089 -8.9789 31.3517 175.9817 -2.2294 178.2075 177.609 -1.9541 1.3397 -179.0966 -178.3876 1.1761 -167.637 30.9478 -23.2099 175.3749 40.7127 -170.0083 -122.0563 27.2226 -155.962 -36.7499 82.6451 62.4574 -178.3306 -58.9355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.55685 0.00071 0.00108 0.00361 0.00472 0.00654 0.00667 0.00877 0.01056 0.01178 0.01261 0.01396 0.01636 0.01806 0.01850 0.01988 0.02195 0.02208 0.02384 0.02754 0.03166 0.03528 0.04235 0.04686 0.05301 0.05487 0.06304 0.06310 0.08590 0.09091 0.09742 0.10217 0.10460 0.10523 0.10586 0.10820 0.11173 0.11537 0.11958 0.13079 0.13443 0.14235 0.14814 0.15530 0.16409 0.18365 0.18813 0.19612 0.20280 0.22243 0.22463 0.23229 0.24536 0.25728 0.27124 0.30871 0.32326 0.32826 0.33254 0.33693 0.34326 0.34692 0.35132 0.35616 0.35647 0.35773 0.35952 0.36841 0.37612 0.38419 0.38541 0.40038 0.41918 0.43060 0.45896 0.46397 0.48232 0.50026 0.53874 0.58029 0.59664 0.63513 0.78260 0.84283 A13 R24 A11 D25 D54 1 -0.43263 0.41843 -0.23986 -0.21798 0.21437 D55 A12 D26 A41 D27 Angle between quadratic step and forces= 86.81 degrees. 1 2 0.00063469 0.00000064 0.00000044 0.00000008 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 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 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 2.54276 2.54932 2.99158 2.56770 2.05082 2.60420 2.05056 2.60726 1.94618 3.40732 1.91457 2.55771 2.07667 2.94678 2.56586 2.07942 2.94161 2.79333 2.07045 2.79192 2.07054 2.31992 2.06785 2.60787 2.06147 2.07107 2.60091 2.65840 2.08320 2.07391 2.08678 1.82883 2.26392 2.19044 2.27924 1.86226 2.14167 2.28750 1.84975 2.14593 1.93970 2.11827 2.21629 2.75318 1.94422 2.12605 2.21234 2.05138 2.10043 2.13024 2.04265 2.09862 2.13885 2.14899 2.14249 1.99170 2.14810 2.14342 1.99165 2.05553 2.11497 2.11266 2.06906 2.02950 2.00376 2.06371 2.02246 2.02476 2.13827 2.09774 2.00486 1.86602 2.23643 2.01511 1.93624 1.87841 1.94270 1.90310 1.90010 1.90264 -0.00190 -3.00982 3.13987 0.13195 -0.00096 -3.10836 3.14047 0.03307 1.13775 -2.64506 -2.00363 0.49674 -0.01272 3.13060 3.13551 -0.00436 0.00403 3.00268 -3.13157 -0.13292 0.00341 3.10874 -3.13663 -0.03130 0.58255 -2.40279 -0.52878 -3.04371 -3.14105 0.00360 -0.04964 3.09502 2.65181 0.14234 -0.54228 -3.05175 3.13859 -0.00818 0.07892 -3.06785 -2.68098 -0.15671 0.54719 3.07146 -0.03891 3.11031 3.09986 -0.03411 0.02338 -3.12583 -3.11345 0.02053 -2.92582 0.54014 -0.40509 3.06087 0.71057 -2.96720 -2.13028 0.47512 -2.72205 -0.64141 1.44243 1.09009 -3.11246 -1.02862 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00011 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 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0.00012 -0.00108 0.00052 -0.00113 0.00047 0.00266 0.00269 0.00266 0.00086 0.00089 0.00086 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00013 0.00030 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00002 -0.00000 -0.00003 -0.00007 -0.00005 0.00010 -0.00005 -0.00004 0.00015 0.00059 0.00024 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00005 -0.00046 -0.00045 -0.00096 -0.00005 -0.00003 0.00042 0.00044 0.00089 0.00074 0.00030 0.00015 0.00003 -0.00009 0.00013 0.00001 -0.00004 0.00050 0.00005 0.00059 0.00003 0.00001 -0.00008 -0.00010 -0.00063 -0.00122 0.00173 0.00004 0.00003 0.00001 0.00007 0.00005 -0.00052 -0.00037 -0.00049 -0.00034 -0.00003 0.00001 -0.00015 -0.00011 0.00058 0.00042 0.00045 0.00029 0.00022 0.00017 0.00024 0.00019 -0.00017 -0.00012 -0.00021 -0.00016 0.00041 0.00038 0.00015 0.00012 -0.00108 0.00052 -0.00113 0.00047 0.00266 0.00269 0.00266 0.00086 0.00089 0.00086 2.54273 2.54931 2.99155 2.56770 2.05082 2.60420 2.05056 2.60726 1.94622 3.40678 1.91457 2.55772 2.07667 2.94678 2.56585 2.07942 2.94162 2.79332 2.07045 2.79193 2.07054 2.31991 2.06786 2.60791 2.06147 2.07107 2.60092 2.65839 2.08321 2.07391 2.08678 1.82886 2.26390 2.19042 2.27923 1.86227 2.14166 2.28750 1.84975 2.14594 1.93968 2.11822 2.21643 2.75349 1.94421 2.12605 2.21235 2.05137 2.10046 2.13021 2.04266 2.09864 2.13883 2.14899 2.14249 1.99170 2.14811 2.14342 1.99165 2.05553 2.11498 2.11265 2.06899 2.02947 2.00375 2.06368 2.02239 2.02471 2.13837 2.09769 2.00481 1.86617 2.23702 2.01534 1.93625 1.87841 1.94269 1.90311 1.90010 1.90262 -0.00184 -3.01028 3.13942 0.13099 -0.00101 -3.10840 3.14089 0.03350 1.13864 -2.64432 -2.00334 0.49689 -0.01269 3.13051 3.13564 -0.00435 0.00400 3.00318 -3.13152 -0.13233 0.00344 3.10875 -3.13671 -0.03140 0.58192 -2.40401 -0.52705 -3.04366 -3.14102 0.00361 -0.04957 3.09506 2.65128 0.14196 -0.54277 -3.05209 3.13855 -0.00817 0.07876 -3.06796 -2.68040 -0.15630 0.54764 3.07175 -0.03869 3.11048 3.10010 -0.03392 0.02321 -3.12595 -3.11366 0.02037 -2.92540 0.54053 -0.40494 3.06099 0.70950 -2.96668 -2.13141 0.47559 -2.71939 -0.63871 1.44509 1.09095 -3.11156 -1.02775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.003276 0.000635 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.214263e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 294 A 294 498 310 58 57 1039.1258416400 30 30 30 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 -0.0216588605 0.000000 2.246548 0.000000 2.254219 1.358769 0.000000 3.271406 1.085245 2.223267 0.000000 3.279637 2.227287 1.085110 2.777726 0.000000 1.345568 1.378084 2.195791 2.166371 3.265027 0.000000 2.076984 2.160414 3.192851 2.588223 4.241298 1.029876 0.000000 1.349043 2.186834 1.379702 3.255983 2.170198 2.134688 3.115033 0.000000 2.070605 3.170938 2.145476 4.219497 2.578279 3.103243 4.042142 1.013147 0.000000 2.701342 4.663774 4.809354 5.531029 5.774168 3.452727 3.474246 3.745310 3.959833 0.000000 2.666741 4.843796 4.468410 5.883777 5.238663 3.920426 4.313640 3.129977 2.869645 2.625184 0.000000 3.893981 5.957898 5.960872 6.859045 6.857637 4.779596 4.810432 4.777848 4.759473 1.353484 2.912355 0.000000 2.997914 4.544026 4.925818 5.261674 5.915885 3.347587 3.193815 4.103408 4.505746 1.098928 3.647114 2.101138 0.000000 3.876315 6.101039 5.708365 7.142027 6.440258 5.119385 5.427017 4.339397 3.945513 2.911871 1.357796 2.530412 4.010101 0.000000 2.957464 4.878767 4.344220 5.909649 4.983924 4.166883 4.664363 3.087487 2.711078 3.652337 1.100382 4.011826 4.613534 2.100642 0.000000 4.432476 6.650912 6.424092 7.642108 7.228771 5.545294 5.703478 5.099207 4.827779 2.490720 2.493197 1.478167 3.466970 1.477419 3.466771 0.000000 4.817150 6.749555 6.829003 7.586075 7.722535 5.571226 5.510371 5.715165 5.722529 2.153374 4.001731 1.095634 2.454889 3.486457 5.099213 2.169983 0.000000 4.794231 6.966854 6.453265 8.021944 7.086162 6.066219 6.414597 5.085859 4.547473 4.001421 2.157855 3.486795 5.097958 1.095682 2.452376 2.169324 4.329790 0.000000 1.583077 3.796194 3.782163 4.769396 4.742821 2.653066 2.916066 2.608938 2.835173 1.559369 1.556632 2.529063 2.336272 2.528978 2.340299 2.951811 3.551415 3.550979 0.000000 5.654753 7.867619 7.605854 8.858888 8.372335 6.765654 6.898048 6.269828 5.919416 3.593033 3.595188 2.360309 4.459980 2.358116 4.457554 1.227648 2.562131 2.558799 4.178400 0.000000 2.892797 4.454418 4.902603 5.154255 5.927045 3.192609 2.830729 4.085850 4.551562 2.919764 2.949290 3.749298 3.322971 3.763650 3.364287 4.148105 4.587912 4.601468 2.187956 5.219010 0.000000 2.773874 4.042425 4.434325 4.717829 5.391069 2.992150 2.787579 3.753187 4.252568 3.677054 3.100188 4.588346 4.104621 4.151434 3.157087 4.838758 5.513232 4.878924 2.545508 5.943931 1.094260 0.000000 3.465628 4.614540 5.375948 5.104413 6.448699 3.311173 2.566997 4.778645 5.412378 3.177555 4.109465 4.098495 3.125344 4.824252 4.654826 4.868526 4.693356 5.747767 2.990032 5.887404 1.380023 2.128620 0.000000 4.220212 5.471497 6.230925 5.947692 7.314474 4.134531 3.371016 5.565390 6.141071 3.196253 4.589460 3.878275 3.009013 5.040891 5.296934 4.772659 4.242431 5.971797 3.496946 5.652548 2.175200 3.115864 1.095962 0.000000 3.468366 3.903091 4.934327 4.142951 5.982088 2.783698 1.803075 4.691027 5.513502 3.862601 4.915394 5.006912 3.529201 5.824741 5.356994 5.924613 5.568885 6.790160 3.599300 7.012025 2.389382 2.661843 1.376342 2.089067 0.000000 4.749163 4.891093 6.060205 4.891901 7.077249 3.921216 2.891874 5.952635 6.810531 4.818064 6.223574 5.871957 4.249658 7.026415 6.731958 6.932660 6.226534 8.010454 4.862108 7.937275 3.629897 3.993058 2.353252 2.513747 1.406765 0.000000 5.541827 5.756989 6.902527 5.743233 7.913617 4.789493 3.772385 6.756553 7.583373 5.536509 6.743971 6.479247 5.078362 7.494554 7.197051 7.429592 6.826543 8.412303 5.519332 8.374663 3.919135 4.249260 2.672875 2.743138 2.074276 1.102383 0.000000 5.020484 4.657300 5.941865 4.422212 6.883454 3.957935 2.977455 6.083913 7.019477 5.486167 6.857462 6.641125 4.841660 7.769956 7.294354 7.741070 7.010313 8.769689 5.443289 8.794808 4.413318 4.590101 3.266316 3.562056 2.029367 1.097465 1.791372 0.000000 5.035779 5.376846 6.493070 5.442711 7.527664 4.330107 3.351343 6.285886 7.093769 4.571172 6.381260 5.508936 3.842731 7.027926 7.041847 6.704577 5.681295 8.049054 4.968985 7.628283 4.000782 4.591339 2.653610 2.386215 2.080250 1.104278 1.794999 1.792622 0.000000 3.619837 5.421912 5.715259 6.186860 6.703619 4.163322 3.876986 4.729019 5.001901 3.051467 2.783032 3.486949 3.665238 3.251196 3.259082 3.598084 4.306034 3.969267 2.503360 4.532988 1.090881 1.851876 2.101154 2.477910 3.347655 4.444817 4.599516 5.333615 4.682638 0.000000 C11H14BN2O2(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 0 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.7782,1.2175,-.0676;-2.8974,1.8847,-.4005;-2.1476,3.0022,-.2127;-3.9611,1.7705,-.5832;-2.4217,4.0522,-.209;-2.0379,.8113,-.3101;-2.2925,-.1864,-.291;-.8557,2.563,-.0088;-.0353,3.1394,.1369;1.0762,-.4553,-1.0972;1.6456,.9879,1.0204;2.3981,-.7214,-1.2143;.4038,-.8771,-1.8573;2.949,.6551,.8363;1.4123,1.643,1.8733;3.4108,-.218,-.2624;2.8108,-1.3285,-2.0276;3.7518,1.0158,1.4889;.5419,.3637,.1175;4.5974,-.5083,-.3844;-.2609,-1.2336,1.379;-.8259,-.5767,2.0473;-.9566,-2.17,.6418;-.4589,-2.987,.107;-2.2451,-1.911,.2331;-2.9365,-3.0055,-.3173;-3.056,-3.8104,.4265;-3.9289,-2.6514,-.6241;-2.4102,-3.41,-1.1997;.7244,-1.5396,1.7333; 0.6859110 0.3814174 0.2753114 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -711.568661725778 -711.568661726 1 0.8161 7.042531304326e+02 -3.732786233805e+03 1.277860258867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.8161 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.92D-14 1.08D-09 XBig12= 3.09D+02 1.07D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.92D-14 1.08D-09 XBig12= 4.12D+01 1.03D+00. 90 vectors produced by pass 2 Test12= 2.92D-14 1.08D-09 XBig12= 2.55D+00 3.28D-01. 90 vectors produced by pass 3 Test12= 2.92D-14 1.08D-09 XBig12= 6.02D-02 2.97D-02. 90 vectors produced by pass 4 Test12= 2.92D-14 1.08D-09 XBig12= 6.64D-04 3.41D-03. 90 vectors produced by pass 5 Test12= 2.92D-14 1.08D-09 XBig12= 8.06D-06 3.38D-04. 90 vectors produced by pass 6 Test12= 2.92D-14 1.08D-09 XBig12= 8.06D-08 2.52D-05. 72 vectors produced by pass 7 Test12= 2.92D-14 1.08D-09 XBig12= 6.82D-10 2.70D-06. 13 vectors produced by pass 8 Test12= 2.92D-14 1.08D-09 XBig12= 5.45D-12 1.77D-07. 3 vectors produced by pass 9 Test12= 2.92D-14 1.08D-09 XBig12= 4.64D-14 1.62D-08. 1 vectors produced by pass 10 Test12= 2.92D-14 1.08D-09 XBig12= 4.44D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 719 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.02 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -711.5686617 0.816091 0. 0.751958 2.232E-9 1.577E-5 0.2411338 0.2563782 -711.3122836 -711.3113394 -711.3717065 -13.1679736,14.2874667,-1.1194931,-5.4980297,6.742078,-4.2220488 C01 [X(C11H14B1N2O2)] 4.2702728 1.8038057 -0.1916715 0.7737153 0.647353 0.0365278 0.268244 0.9501619 -0.0011645 -0.1137848 -0.0584256 0.1163406 0.0260592 0.0679536 -0.005356 -0.1045285 0.1033428 -0.0834342 0.0300138 -0.0592397 -0.0824686 0.1106066 -0.208004 0.0748334 0.0282689 -0.0494819 0.0071426 0.0634299 -0.0004065 -0.0903883 0.0629268 -0.0165664 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-0.4206561 0.159449 -0.8206836 0.5487434 -0.4735292 0.8465951 -0.4553844 0.1585845 -0.637053 0.7108075 -0.1800093 0.5119645 -0.4026285 0.4596939 0.0382239 0.0185619 -0.0230325 0.1969399 -0.1399232 -0.0225695 0.0298234 -0.0958034 -0.027423 -0.1101731 0.0084284 -0.0499149 -0.0984568 0.0108936 -0.0135929 -0.0668292 0.0342238 0.0600982 -0.0100197 -0.026703 0.0993989 0.0959229 -0.0175909 0.0520531 -0.0386 0.0966766 -0.0953764 0.0009865 -0.0084969 -0.0229236 -0.0110049 -0.0140926 -0.0118095 0.0553079 -0.0468384 0.023492 256.4057291|-2.5826329|169.812761|-4.8597848|-14.5019578|113.8550899 -0.000011908 -0.000003199 0.000031247 -0.000007169 0.000004660 -0.000002504 -0.000000263 0.000001921 0.000004475 0.000000799 -0.000000676 -0.000003873 0.000000685 -0.000000551 -0.000002221 0.000010152 -0.000011215 -0.000017457 -0.000008833 -0.000008154 0.000004603 -0.000001769 -0.000002696 -0.000008327 -0.000000570 0.000000214 0.000004096 0.000025521 -0.000000064 -0.000018602 0.000024751 -0.000015064 -0.000003965 -0.000015131 0.000000494 -0.000003194 0.000000676 -0.000002032 -0.000000463 -0.000007621 -0.000002130 0.000010103 0.000000150 -0.000001638 -0.000000823 0.000012220 0.000001994 -0.000001699 -0.000000099 0.000000912 0.000000671 -0.000000476 0.000001722 0.000001226 -0.000025683 0.000057201 0.000010640 -0.000010063 -0.000002249 0.000002700 0.000052242 -0.000062688 0.000000691 -0.000004052 0.000007303 0.000005399 -0.000048040 0.000051720 -0.000024759 0.000006225 -0.000005319 -0.000004053 -0.000007950 -0.000024860 0.000009136 0.000018275 0.000005629 0.000003107 0.000002104 0.000000716 -0.000000727 0.000000533 -0.000000420 0.000001070 -0.000000270 -0.000001098 -0.000002229 -0.000004437 0.000009566 0.000005735 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:.6214,1.298,-.1138;2.6226,2.3045,.0561;1.7191,3.2591,-.2882;3.6919,2.3736,.2282;1.8387,4.323,-.4655;1.9269,1.1194,.1589;2.3228,.1781,.2922;.5037,2.6137,-.3876;-.3915,3.0365,-.6026;-.9705,-.4339,1.2144;-1.7458,.5541,-1.0909;-2.2399,-.8629,1.405;-.243,-.628,2.0148;-2.9872,.0733,-.8239;-1.6109,1.0898,-2.0426;-3.3163,-.6684,.4107;-2.5594,-1.3837,2.3145;-3.8347,.2065,-1.5055;-.562,.2466,-.1279;-4.4483,-1.101,.6067;.4608,-1.4022,-1.1391;.924,-.7878,-1.9171;1.2857,-2.0993,-.28;.912,-2.882,.39;2.5239,-1.5973,.0502;3.367,-2.4795,.7502;3.6001,-3.3683,.141;4.2984,-1.9432,.9721;2.906,-2.8075,1.6985;-.4706,-1.8982,-1.4157; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C11H14BN2O2)] 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 0 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:.6214,1.298,-.1138;2.6226,2.3045,.0561;1.7191,3.2591,-.2882;3.6919,2.3736,.2282;1.8387,4.323,-.4655;1.9269,1.1194,.1589;2.3228,.1781,.2922;.5037,2.6137,-.3876;-.3915,3.0365,-.6026;-.9705,-.4339,1.2144;-1.7458,.5541,-1.0909;-2.2399,-.8629,1.405;-.243,-.628,2.0148;-2.9872,.0733,-.8239;-1.6109,1.0898,-2.0426;-3.3163,-.6684,.4107;-2.5594,-1.3837,2.3145;-3.8347,.2065,-1.5055;-.562,.2466,-.1279;-4.4483,-1.101,.6067;.4608,-1.4022,-1.1391;.924,-.7878,-1.9171;1.2857,-2.0993,-.28;.912,-2.882,.39;2.5239,-1.5973,.0502;3.367,-2.4795,.7502;3.6001,-3.3683,.141;4.2984,-1.9432,.9721;2.906,-2.8075,1.6985;-.4706,-1.8982,-1.4157; chk=22_OMe_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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 786 A 692 A 692 1054 786 58 57 1039.1258416400 30 30 30 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 -0.0216588605 0.000000 2.246548 0.000000 2.254219 1.358769 0.000000 3.271406 1.085245 2.223267 0.000000 3.279637 2.227287 1.085110 2.777726 0.000000 1.345568 1.378084 2.195791 2.166371 3.265027 0.000000 2.076984 2.160414 3.192851 2.588223 4.241298 1.029876 0.000000 1.349043 2.186834 1.379702 3.255983 2.170198 2.134688 3.115033 0.000000 2.070605 3.170938 2.145476 4.219497 2.578279 3.103243 4.042142 1.013147 0.000000 2.701342 4.663774 4.809354 5.531029 5.774168 3.452727 3.474246 3.745310 3.959833 0.000000 2.666741 4.843796 4.468410 5.883777 5.238663 3.920426 4.313640 3.129977 2.869645 2.625184 0.000000 3.893981 5.957898 5.960872 6.859045 6.857637 4.779596 4.810432 4.777848 4.759473 1.353484 2.912355 0.000000 2.997914 4.544026 4.925818 5.261674 5.915885 3.347587 3.193815 4.103408 4.505746 1.098928 3.647114 2.101138 0.000000 3.876315 6.101039 5.708365 7.142027 6.440258 5.119385 5.427017 4.339397 3.945513 2.911871 1.357796 2.530412 4.010101 0.000000 2.957464 4.878767 4.344220 5.909649 4.983924 4.166883 4.664363 3.087487 2.711078 3.652337 1.100382 4.011826 4.613534 2.100642 0.000000 4.432476 6.650912 6.424092 7.642108 7.228771 5.545294 5.703478 5.099207 4.827779 2.490720 2.493197 1.478167 3.466970 1.477419 3.466771 0.000000 4.817150 6.749555 6.829003 7.586075 7.722535 5.571226 5.510371 5.715165 5.722529 2.153374 4.001731 1.095634 2.454889 3.486457 5.099213 2.169983 0.000000 4.794231 6.966854 6.453265 8.021944 7.086162 6.066219 6.414597 5.085859 4.547473 4.001421 2.157855 3.486795 5.097958 1.095682 2.452376 2.169324 4.329790 0.000000 1.583077 3.796194 3.782163 4.769396 4.742821 2.653066 2.916066 2.608938 2.835173 1.559369 1.556632 2.529063 2.336272 2.528978 2.340299 2.951811 3.551415 3.550979 0.000000 5.654753 7.867619 7.605854 8.858888 8.372335 6.765654 6.898048 6.269828 5.919416 3.593033 3.595188 2.360309 4.459980 2.358116 4.457554 1.227648 2.562131 2.558799 4.178400 0.000000 2.892797 4.454418 4.902603 5.154255 5.927045 3.192609 2.830729 4.085850 4.551562 2.919764 2.949290 3.749298 3.322971 3.763650 3.364287 4.148105 4.587912 4.601468 2.187956 5.219010 0.000000 2.773874 4.042425 4.434325 4.717829 5.391069 2.992150 2.787579 3.753187 4.252568 3.677054 3.100188 4.588346 4.104621 4.151434 3.157087 4.838758 5.513232 4.878924 2.545508 5.943931 1.094260 0.000000 3.465628 4.614540 5.375948 5.104413 6.448699 3.311173 2.566997 4.778645 5.412378 3.177555 4.109465 4.098495 3.125344 4.824252 4.654826 4.868526 4.693356 5.747767 2.990032 5.887404 1.380023 2.128620 0.000000 4.220212 5.471497 6.230925 5.947692 7.314474 4.134531 3.371016 5.565390 6.141071 3.196253 4.589460 3.878275 3.009013 5.040891 5.296934 4.772659 4.242431 5.971797 3.496946 5.652548 2.175200 3.115864 1.095962 0.000000 3.468366 3.903091 4.934327 4.142951 5.982088 2.783698 1.803075 4.691027 5.513502 3.862601 4.915394 5.006912 3.529201 5.824741 5.356994 5.924613 5.568885 6.790160 3.599300 7.012025 2.389382 2.661843 1.376342 2.089067 0.000000 4.749163 4.891093 6.060205 4.891901 7.077249 3.921216 2.891874 5.952635 6.810531 4.818064 6.223574 5.871957 4.249658 7.026415 6.731958 6.932660 6.226534 8.010454 4.862108 7.937275 3.629897 3.993058 2.353252 2.513747 1.406765 0.000000 5.541827 5.756989 6.902527 5.743233 7.913617 4.789493 3.772385 6.756553 7.583373 5.536509 6.743971 6.479247 5.078362 7.494554 7.197051 7.429592 6.826543 8.412303 5.519332 8.374663 3.919135 4.249260 2.672875 2.743138 2.074276 1.102383 0.000000 5.020484 4.657300 5.941865 4.422212 6.883454 3.957935 2.977455 6.083913 7.019477 5.486167 6.857462 6.641125 4.841660 7.769956 7.294354 7.741070 7.010313 8.769689 5.443289 8.794808 4.413318 4.590101 3.266316 3.562056 2.029367 1.097465 1.791372 0.000000 5.035779 5.376846 6.493070 5.442711 7.527664 4.330107 3.351343 6.285886 7.093769 4.571172 6.381260 5.508936 3.842731 7.027926 7.041847 6.704577 5.681295 8.049054 4.968985 7.628283 4.000782 4.591339 2.653610 2.386215 2.080250 1.104278 1.794999 1.792622 0.000000 3.619837 5.421912 5.715259 6.186860 6.703619 4.163322 3.876986 4.729019 5.001901 3.051467 2.783032 3.486949 3.665238 3.251196 3.259082 3.598084 4.306034 3.969267 2.503360 4.532988 1.090881 1.851876 2.101154 2.477910 3.347655 4.444817 4.599516 5.333615 4.682638 0.000000 C11H14BN2O2(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 0 202.9409 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,26,23,25/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.7782,1.2175,-.0676;-2.8974,1.8847,-.4005;-2.1476,3.0022,-.2127;-3.9611,1.7705,-.5832;-2.4217,4.0522,-.209;-2.0379,.8113,-.3101;-2.2925,-.1864,-.291;-.8557,2.563,-.0088;-.0353,3.1394,.1369;1.0762,-.4553,-1.0972;1.6456,.9879,1.0204;2.3981,-.7214,-1.2143;.4038,-.8771,-1.8573;2.949,.6551,.8363;1.4123,1.643,1.8733;3.4108,-.218,-.2624;2.8108,-1.3285,-2.0276;3.7518,1.0158,1.4889;.5419,.3637,.1175;4.5974,-.5083,-.3844;-.2609,-1.2336,1.379;-.8259,-.5767,2.0473;-.9566,-2.17,.6418;-.4589,-2.987,.107;-2.2451,-1.911,.2331;-2.9365,-3.0055,-.3173;-3.056,-3.8104,.4265;-3.9289,-2.6514,-.6241;-2.4102,-3.41,-1.1997;.7244,-1.5396,1.7333; 0.6859110 0.3814174 0.2753114 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= 779 779 779 779 779 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -711.982618572573 -712.162076950744 -0.179458378171 -712.348028766458 -0.185951815715 -712.348298384233 -0.000269617775 -712.348350505947 -0.000052121714 -712.348362664939 -0.000012158992 -712.348364160231 -0.000001495292 -712.348364888268 -0.000000728037 -712.348365366637 -0.000000478369 -712.348365594763 -0.000000228126 -712.348365677262 -0.000000082499 -712.348365690714 -0.000000013451 -712.348365693152 -0.000000002439 -712.348365694630 -0.000000001478 -712.348365695177 -0.000000000547 -712.348365695334 -0.000000000157 -712.348365695415 -0.000000000081 -712.348365695453 -0.000000000038 -712.348365695 18 0.8126 7.086385132231e+02 -3.738446895262e+03 1.278355833564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571611522 LenY= 1570992940 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. 0.8126 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 C C C H H N H N H C C C H C H C H H B O C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 17 13 1 1 1 1 -0.02414 -0.00075 0.00029 -0.00005 0.00001 0.01356 -0.00050 0.01911 -0.00053 -0.01749 -0.01588 0.00391 0.00072 0.00852 0.00086 -0.01381 -0.00163 -0.00223 0.03882 0.01901 -0.04423 0.00879 0.04999 -0.00600 0.00926 0.00339 0.00060 -0.00026 0.00077 0.00631 -27.13734 -0.84650 0.32993 -0.22524 0.02388 4.38089 -2.23692 6.17443 -2.34739 -19.65986 -17.85435 4.39350 3.23708 9.58056 3.85413 -15.52157 -7.28349 -9.97600 55.67528 -11.52144 -49.72726 39.29005 56.19372 -26.80194 -5.61511 3.81335 2.70366 -1.15202 3.43301 28.21683 -9.68328 -0.30205 0.11773 -0.08037 0.00852 1.56321 -0.79819 2.20319 -0.83761 -7.01513 -6.37088 1.56771 1.15507 3.41858 1.37525 -5.53848 -2.59893 -3.55968 19.86632 -4.11114 -17.74392 14.01967 20.05132 -9.56360 -2.00361 1.36070 0.96473 -0.41107 1.22498 10.06847 -9.05204 -0.28236 0.11005 -0.07513 0.00796 1.46131 -0.74616 2.05957 -0.78301 -6.55782 -5.95557 1.46551 1.07977 3.19573 1.28560 -5.17744 -2.42951 -3.32763 18.57127 -3.84314 -16.58723 13.10575 18.74421 -8.94016 -1.87300 1.27200 0.90184 -0.38427 1.14513 9.41212 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 -0.001398 -0.002810 0.002269 0.001487 -0.000322 -0.034771 -0.003083 -0.026041 -0.000250 0.025275 0.032249 -0.051495 -0.001704 -0.085476 0.003150 0.016205 -0.005085 -0.001049 -0.059738 -0.306253 0.074052 0.000259 -0.245377 -0.019490 -0.148968 0.001407 0.003140 0.003575 -0.001083 -0.006540 -0.004763 -0.001938 -0.002706 -0.000332 0.001491 -0.033442 0.009203 -0.036659 0.002780 -0.014494 -0.047180 0.052468 -0.001364 0.082727 -0.002951 -0.007907 0.001038 -0.000473 0.064365 0.305855 -0.030436 0.000060 -0.016868 0.020534 -0.061595 -0.002051 0.001162 -0.002205 -0.000469 0.003396 0.006161 0.004748 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0.027654 0.042505 -0.069390 0.001010 -0.119913 0.001335 0.009860 0.004027 0.001835 -0.118492 -0.451742 0.154963 -0.000242 -0.422055 0.008244 -0.169875 0.005524 0.000848 0.000523 0.003695 0.006317 0.7746 -0.3481 0.528 0.1591 0.9153 0.3699 -0.6121 -0.2025 0.7644 -0.0134 -0.0046 0.018 -1.796 -0.622 2.417 -0.641 -0.222 0.863 -0.599 -0.207 0.806 1 C 13 0.5372 0.7955 0.2804 0.8265 -0.4301 -0.3633 0.1684 -0.4269 0.8885 -0.0043 -0.0026 0.0069 -0.575 -0.347 0.923 -0.205 -0.124 0.329 -0.192 -0.116 0.308 2 C 13 0.6384 0.3639 0.6783 -0.1409 0.9215 -0.3618 0.7567 -0.1354 -0.6396 -0.0053 -0.0025 0.0078 -0.707 -0.34 1.046 -0.252 -0.121 0.373 -0.236 -0.113 0.349 3 C 13 -0.0187 0.4068 0.9133 0.3786 0.8483 -0.3701 0.9254 -0.3389 0.1699 -0.0014 -4.0E-4 0.0018 -0.734 -0.232 0.966 -0.262 -0.083 0.345 -0.245 -0.077 0.322 4 H 1 0.4578 0.2386 0.8564 0.7864 0.3406 -0.5153 -0.4147 0.9094 -0.0317 -0.0014 -6.0E-4 0.002 -0.734 -0.324 1.058 -0.262 -0.115 0.377 -0.245 -0.108 0.353 5 H 1 0.5474 0.8296 0.1099 0.8342 -0.5304 -0.1509 0.0669 -0.1743 0.9824 -0.0378 -0.0342 0.072 -1.458 -1.317 2.775 -0.52 -0.47 0.99 -0.486 -0.439 0.926 6 N 14 -0.4543 -0.0118 0.8908 0.8909 -0.0055 0.4543 -5.0E-4 0.9999 0.013 -0.0072 -0.002 0.0092 -3.836 -1.075 4.912 -1.369 -0.384 1.753 -1.28 -0.359 1.638 7 H 1 0.8153 0.5341 0.2235 -0.4523 0.8285 -0.3301 -0.3615 0.168 0.9171 -0.0434 -0.0387 0.0821 -1.674 -1.494 3.168 -0.597 -0.533 1.13 -0.558 -0.498 1.057 8 N 14 -0.4221 -0.1796 0.8886 0.7646 -0.5971 0.2426 0.487 0.7818 0.3893 -0.0042 -0.0014 0.0056 -2.226 -0.761 2.987 -0.794 -0.272 1.066 -0.743 -0.254 0.996 9 H 1 0.074 0.7252 -0.6846 -0.2907 0.6724 0.6808 0.9539 0.1486 0.2606 -0.0407 0.014 0.0267 -5.464 1.878 3.586 -1.95 0.67 1.279 -1.823 0.626 1.196 10 C 13 0.3246 0.8366 -0.4412 -0.379 0.5424 0.7498 0.8666 -0.0762 0.4931 -0.0822 0.0343 0.0479 -11.033 4.604 6.429 -3.937 1.643 2.294 -3.68 1.536 2.145 11 C 13 0.9896 -0.0295 0.1407 -0.0987 0.572 0.8143 0.1045 0.8197 -0.5631 -0.0532 -0.0486 0.1018 -7.143 -6.517 13.66 -2.549 -2.325 4.874 -2.383 -2.174 4.557 12 C 13 0.8786 -0.0065 0.4775 0.0868 0.9854 -0.1462 -0.4696 0.1699 0.8664 -0.0037 -0.0016 0.0053 -1.971 -0.832 2.803 -0.703 -0.297 1.0 -0.657 -0.278 0.935 13 H 1 0.8478 -0.3517 -0.3969 0.5265 0.4692 0.709 0.0631 0.8101 -0.5829 -0.0883 -0.0819 0.1702 -11.846 -10.989 22.835 -4.227 -3.921 8.148 -3.951 -3.665 7.617 14 C 13 0.0029 0.9256 -0.3785 -0.5814 0.3095 0.7525 0.8136 0.2178 0.539 -0.0035 -0.0026 0.0061 -1.863 -1.38 3.243 -0.665 -0.492 1.157 -0.622 -0.46 1.082 15 H 1 0.2089 0.7216 -0.66 0.2734 0.6049 0.7479 0.9389 -0.3367 -0.0709 -0.0195 2.0E-4 0.0193 -2.622 0.028 2.594 -0.935 0.01 0.926 -0.875 0.009 0.865 16 C 13 0.9471 -0.0476 0.3173 0.2071 0.8461 -0.4911 -0.2451 0.5309 0.8112 -0.0061 -0.0015 0.0076 -3.259 -0.823 4.081 -1.163 -0.294 1.456 -1.087 -0.274 1.361 17 H 1 0.7601 -0.4161 -0.4992 0.0405 0.797 -0.6026 0.6486 0.4378 0.6226 -0.0107 -0.0015 0.0122 -5.72 -0.808 6.527 -2.041 -0.288 2.329 -1.908 -0.269 2.177 18 H 1 0.4628 0.3903 0.7959 0.8187 -0.5325 -0.2149 0.3399 0.7511 -0.566 -0.0944 -0.0909 0.1853 -16.161 -15.562 31.722 -5.767 -5.553 11.319 -5.391 -5.191 10.581 19 B 11 0.9495 -0.2735 -0.1536 0.2815 0.5269 0.8019 0.1384 0.8047 -0.5773 -0.325 -0.3236 0.6486 23.518 23.417 -46.935 8.392 8.356 -16.748 7.845 7.811 -15.656 20 O 17 -0.2869 -0.6568 0.6974 0.8796 -0.4689 -0.0798 0.3794 0.5905 0.7123 -0.2183 0.0962 0.1221 -29.298 12.911 16.387 -10.454 4.607 5.847 -9.773 4.307 5.466 21 C 13 0.6973 -0.497 -0.5165 -0.0162 0.7094 -0.7046 0.7166 0.4997 0.4867 -0.0117 1.0E-4 0.0116 -6.231 0.061 6.17 -2.223 0.022 2.202 -2.078 0.02 2.058 22 H 1 0.7841 0.3269 0.5275 -0.5487 0.7624 0.3432 -0.29 -0.5585 0.7771 -0.333 -0.3164 0.6494 -44.69 -42.452 87.141 -15.946 -15.148 31.094 -14.907 -14.16 29.067 23 C 13 0.8374 0.2108 0.5043 -0.2821 -0.6236 0.729 -0.4682 0.7527 0.4628 -0.0399 0.0018 0.0382 -21.302 0.943 20.359 -7.601 0.336 7.265 -7.106 0.314 6.791 24 H 1 0.9312 -0.363 0.0339 0.3055 0.8277 0.4707 -0.1989 -0.4279 0.8817 -0.1709 -0.1402 0.3111 12.367 10.143 -22.51 4.413 3.619 -8.032 4.125 3.383 -7.509 25 O 17 -0.388 -0.5276 0.7557 -0.674 0.7217 0.1578 0.6286 0.4481 0.6356 -0.0069 -0.0047 0.0116 -0.926 -0.636 1.561 -0.33 -0.227 0.557 -0.309 -0.212 0.521 26 C 13 -0.3469 0.1998 0.9164 -0.5485 0.7493 -0.371 0.7608 0.6314 0.1503 -0.0048 -0.0034 0.0082 -2.553 -1.816 4.37 -0.911 -0.648 1.559 -0.852 -0.606 1.458 27 H 1 -0.458 0.6945 0.5549 -0.1298 -0.6698 0.7311 0.8794 0.2629 0.3969 -0.0032 -0.0024 0.0055 -1.684 -1.266 2.951 -0.601 -0.452 1.053 -0.562 -0.422 0.984 28 H 1 0.8655 -0.3898 -0.3145 0.1028 0.7527 -0.6502 0.4902 0.5305 0.6916 -0.0036 -0.0033 0.0069 -1.927 -1.753 3.68 -0.688 -0.625 1.313 -0.643 -0.585 1.227 29 H 1 PT7046.600S 2024-09-25T20:35:51.000 -19.30501 -19.18129 -14.53051 -14.51954 -10.37795 -10.36289 -10.36158 -10.35591 -10.33764 -10.31926 -10.28036 -10.25699 -10.25357 -10.25042 -10.25029 -6.80198 -1.19046 -1.17887 -1.08747 -1.04255 -0.90541 -0.87844 -0.87026 -0.81537 -0.79689 -0.78276 -0.75255 -0.72449 -0.68957 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0.66370 0.66858 0.67475 0.68209 0.69176 0.69832 0.70527 0.71364 0.71807 0.73285 0.73733 0.74905 0.75588 0.76205 0.77407 0.78013 0.78893 0.79328 0.80734 0.81132 0.81894 0.83546 0.84049 0.84415 0.84976 0.86817 0.87825 0.88292 0.89530 0.89796 0.90589 0.92160 0.93009 0.93159 0.93681 0.94616 0.96258 0.96682 0.97347 0.98078 0.98301 0.99461 0.99734 1.00680 1.00864 1.02657 1.03395 1.03938 1.04715 1.05659 1.06381 1.07350 1.08027 1.08746 1.10502 1.10917 1.11434 1.12106 1.12618 1.13038 1.13434 1.14084 1.16274 1.16722 1.16907 1.18549 1.18773 1.19316 1.21313 1.21826 1.22836 1.23322 1.23825 1.25452 1.26700 1.26866 1.28715 1.29234 1.30206 1.31540 1.32699 1.33741 1.34522 1.34974 1.35211 1.35706 1.36826 1.37216 1.38103 1.39044 1.39744 1.40227 1.40662 1.41070 1.42036 1.42915 1.43668 1.44183 1.44355 1.45402 1.46082 1.46769 1.47675 1.47831 1.48600 1.49848 1.51182 1.51677 1.52410 1.53090 1.54089 1.55013 1.56052 1.56698 1.57646 1.58094 1.59076 1.60463 1.60774 1.61827 1.62068 1.63582 1.64000 1.64781 1.66457 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2.23778 2.25104 2.25237 2.26596 2.26987 2.29092 2.30453 2.30992 2.31412 2.33931 2.35249 2.36845 2.38042 2.39199 2.41248 2.41935 2.43975 2.45915 2.46636 2.48939 2.50048 2.50980 2.53470 2.54592 2.55396 2.56473 2.59615 2.61054 2.61514 2.62479 2.64082 2.65395 2.66549 2.69257 2.70252 2.71469 2.72504 2.72979 2.75122 2.76064 2.76379 2.77973 2.79099 2.80157 2.81273 2.81691 2.83715 2.84186 2.84633 2.85458 2.85951 2.87133 2.88604 2.90241 2.90789 2.91810 2.93023 2.94836 2.95740 2.96050 2.96561 2.97462 2.98444 2.99132 2.99671 3.00430 3.01064 3.01875 3.02709 3.03267 3.04235 3.05318 3.06283 3.06731 3.07654 3.08857 3.09362 3.09661 3.10417 3.11019 3.12227 3.13092 3.13561 3.14182 3.14825 3.15604 3.16674 3.17742 3.17995 3.19259 3.19444 3.20151 3.20655 3.21321 3.21817 3.22669 3.23576 3.24902 3.25886 3.27015 3.28728 3.28757 3.30075 3.30702 3.31304 3.31918 3.33074 3.33671 3.34633 3.34865 3.35845 3.36801 3.38078 3.39171 3.39958 3.41408 3.41541 3.42052 3.43683 3.43894 3.44751 3.46096 3.46658 3.47342 3.47565 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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: 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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) GINC-NODO01 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-712.3483657 S2=0.812608 S2-1=0. 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