Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 60 61 303 (5D, 7F) def2SVP 84 84 C1[X(C9H13B2N4O2)] C1[X(C9H13B2N4O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 217.74389999999997 0 2 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.584,.701,-.1974;-.7696,-.3762,-1.6776;-.4811,-1.4058,-1.4393;-.2641,.0918,-2.5284;-2.1027,-.0072,-1.3961;-2.5095,.9165,-1.8214;-.2183,.9141,1.0397;1.064,1.7991,-1.0648;-2.9589,-.6397,-.4615;-4.1009,-.3061,-.124;-2.3998,-1.7938,.1128;-2.3239,-1.732,1.5105;-1.6178,-.9345,1.8149;-3.3181,-1.5404,1.9586;-1.9562,-2.7091,1.87;1.5324,-.6061,.0091;3.4787,-1.4727,.8305;3.3639,-1.8826,-.4501;4.2496,-1.7379,1.5562;4.0193,-2.5583,-1.0027;2.5706,-.422,1.0504;2.1513,-.3508,1.9713;2.3806,-1.1067,-1.0884;1.838,-1.5575,-1.8158;-.3788,2.1478,1.4418;-.9589,2.2713,2.3916;.8849,3.0164,-.64;1.26,3.8282,-1.3204;.1699,3.3821,.6898;.0216,4.5422,1.0854; /usr/local/CompChem/Gaussian/g16/g16 Output=15_TS_COOMe_neutro.log chk=15_TS_COOMe_neutro.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 11 12 1 1 12 1 14 14 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 5 5 7 8 9 9 11 12 12 12 16 16 17 17 17 18 18 21 23 25 25 27 27 29 2 7 8 16 3 4 5 24 6 9 25 27 10 11 12 13 14 15 21 23 18 19 21 20 23 22 24 26 29 28 29 30 2.2768 1.4898 1.4795 1.628 1.0954 1.0947 1.4116 2.3544 1.0952 1.4165 1.3075 1.3017 1.2367 1.4051 1.4011 1.1079 1.1072 1.1042 1.4819 1.4746 1.3495 1.0915 1.406 1.0915 1.4058 1.0143 1.0133 1.1198 1.546 1.1237 1.5535 1.2346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 7 7 8 1 1 1 3 3 4 2 2 2 6 1 1 5 5 10 9 11 11 11 13 13 14 1 1 21 18 18 19 17 17 20 16 16 17 16 16 18 3 7 7 26 8 8 28 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 7 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 23 23 23 24 25 25 25 27 27 27 29 29 29 7 8 16 8 16 16 3 4 5 4 5 5 24 6 9 9 25 27 10 11 11 12 13 14 15 14 15 15 21 23 23 19 21 21 20 23 23 17 22 22 18 24 24 23 26 29 29 28 29 29 27 30 30 106.7 99.3768 92.8066 123.7397 108.8571 118.7692 98.4319 91.6303 107.9432 116.6949 116.8134 118.6417 106.5746 119.5918 125.8504 114.0962 117.1565 117.2671 128.1512 113.322 118.5219 113.1418 109.9025 111.2738 107.6837 109.6684 109.5896 108.68 113.424 120.881 99.3306 128.1096 108.6945 122.2595 128.1271 108.8198 122.1293 104.4627 110.9215 117.4753 104.589 112.1688 117.058 112.5776 115.3748 124.0723 120.5525 115.5946 124.254 120.1284 113.0637 123.4837 123.4211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 8 8 8 16 16 16 2 8 16 2 7 16 2 2 7 7 8 8 1 4 5 1 1 3 3 4 4 2 2 2 6 6 1 1 1 1 5 10 9 9 9 1 1 23 23 1 1 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 18 7 7 26 26 8 8 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 23 23 25 25 25 25 27 27 27 27 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 16 16 16 16 16 16 3 3 3 5 5 5 5 5 5 24 9 9 9 9 25 25 27 27 11 11 12 12 12 21 21 21 21 23 23 23 23 18 18 18 18 21 21 21 21 23 23 23 23 24 24 29 29 29 29 29 29 29 29 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 21 23 21 23 21 23 24 24 24 6 9 6 9 6 9 23 10 11 10 11 26 29 28 29 12 12 13 14 15 17 22 17 22 18 24 18 24 20 23 20 23 16 22 16 22 16 24 16 24 3 3 27 30 27 30 25 30 25 30 -93.2374 149.4689 28.5879 137.1737 19.8801 -101.001 17.4062 -99.8874 139.2316 -121.2595 -7.3721 139.7374 124.6124 7.1904 -136.918 -174.7621 67.5296 -66.0527 176.239 82.9391 -34.7692 -58.6686 37.4583 -173.7486 84.6004 -87.1229 -165.7437 22.5329 -17.5767 170.7 74.9068 175.2966 -5.5234 3.1782 -177.6418 -178.1496 2.0967 179.9909 -1.7575 122.2105 -58.5235 -65.463 56.2116 175.2167 -164.7084 67.7962 -35.0627 -162.5581 159.6842 -72.464 35.0964 162.9482 0.1057 -168.933 169.0836 0.0449 23.0289 146.3809 -167.2181 -43.866 -23.2349 -148.0395 166.9385 42.1339 4.5854 125.486 2.6128 -179.3678 -177.1288 0.8906 -2.8236 179.1556 175.3533 -2.6676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 320 A 303 A 516 320 1133.1389455519 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 49 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04725 0.00071 0.00278 0.00407 0.00465 0.00744 0.00880 0.00972 0.01166 0.01194 0.01369 0.01549 0.01598 0.01641 0.01733 0.01998 0.02342 0.02436 0.02611 0.02842 0.03111 0.03319 0.03676 0.04224 0.04664 0.05005 0.05136 0.05192 0.06872 0.07172 0.07736 0.08236 0.08484 0.09221 0.09532 0.10197 0.10413 0.11089 0.11373 0.11474 0.11868 0.13234 0.13303 0.14696 0.15198 0.17275 0.17469 0.18151 0.18926 0.19436 0.20532 0.20687 0.21431 0.21515 0.22228 0.23010 0.24314 0.26832 0.28122 0.29239 0.29592 0.30128 0.31611 0.32410 0.32806 0.33604 0.33620 0.34964 0.36006 0.36180 0.36808 0.37150 0.37205 0.38023 0.40916 0.43440 0.44661 0.45928 0.48307 0.50092 0.54211 0.55220 0.64090 0.74592 2.887620698e-14 -1.02103730e-08 Linear search 1 2 0.00012278 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.92771 2.77011 2.77404 3.00266 2.06571 2.06627 2.61260 7.76339 2.06287 2.77110 2.44946 2.44836 2.28845 2.54133 2.66861 2.07965 2.07887 2.07154 2.52673 2.52783 2.57326 2.05065 2.60555 2.05066 2.60738 1.92342 1.92119 2.09263 2.96252 2.09219 2.96529 2.28518 1.78984 1.75928 1.70641 2.21283 1.93736 1.95915 1.69781 1.65913 1.84751 2.03914 2.05320 2.05274 1.05789 2.11832 2.17046 1.99230 2.01420 2.01338 2.17102 1.96951 2.14260 2.02431 1.93303 1.94129 1.85729 1.89067 1.91866 1.92310 2.20372 2.23221 1.84725 2.28089 1.85456 2.14773 2.28155 1.85447 2.14716 1.93483 2.08815 2.25885 1.93368 2.09952 2.24855 1.02761 2.04332 2.12198 2.11786 2.04327 2.12218 2.11772 2.00004 2.14053 2.14091 -0.97150 -3.02952 1.14900 3.01070 0.95269 -1.15197 1.01186 -1.04615 3.13237 -1.61363 0.37538 2.86274 1.63352 -0.36944 -2.85014 -1.58618 1.55804 0.27602 -2.86294 2.86303 -0.27593 -0.88337 0.85245 -2.84155 1.48453 -1.58334 -2.92592 0.28940 -0.34106 2.87425 2.87595 3.05100 -0.10162 -0.02162 3.10895 3.10880 -0.04065 -3.11669 0.02974 3.04641 -0.10600 -1.04684 1.05675 -3.13165 -3.13735 -0.04647 0.00208 3.09296 3.13710 0.04816 -0.00229 -3.09122 -0.00048 -3.13909 3.13829 -0.00032 -0.00110 -3.08563 3.13793 0.05341 0.00164 3.08486 -3.13725 -0.05403 -0.71547 2.48933 -0.23642 2.96639 2.89699 -0.18339 0.24252 -2.96031 -2.89404 0.18632 -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 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-2.85010 -1.58619 1.55814 0.27599 -2.86286 2.86299 -0.27587 -0.88334 0.85243 -2.84155 1.48452 -1.58333 -2.92589 0.28944 -0.34101 2.87432 2.87586 3.05100 -0.10158 -0.02160 3.10900 3.10878 -0.04068 -3.11672 0.02971 3.04646 -0.10592 -1.04651 1.05706 -3.13134 -3.13724 -0.04646 0.00210 3.09288 3.13699 0.04808 -0.00231 -3.09121 -0.00048 -3.13911 3.13833 -0.00031 -0.00112 -3.08553 3.13795 0.05354 0.00165 3.08484 -3.13727 -0.05408 -0.71543 2.48940 -0.23641 2.96642 2.89698 -0.18337 0.24254 -2.96031 -2.89402 0.18632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.000611 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.105177e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 5 5 7 8 9 9 11 12 12 12 16 16 17 17 17 18 18 21 23 25 25 27 27 29 2 7 8 16 3 4 5 24 6 9 25 27 10 11 12 13 14 15 21 23 18 19 21 20 23 22 24 26 29 28 29 30 2.0785 1.4659 1.468 1.5889 1.0931 1.0934 1.3825 4.1082 1.0916 1.4664 1.2962 1.2956 1.211 1.3448 1.4122 1.1005 1.1001 1.0962 1.3371 1.3377 1.3617 1.0852 1.3788 1.0852 1.3798 1.0178 1.0166 1.1074 1.5677 1.1071 1.5692 1.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 7 7 8 1 1 1 3 3 4 2 2 2 6 1 1 5 5 10 9 11 11 11 13 13 14 1 1 21 18 18 19 17 17 20 16 16 17 16 16 18 3 7 7 26 8 8 28 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 7 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 23 23 23 24 25 25 25 27 27 27 29 29 29 7 8 16 8 16 16 3 4 5 4 5 5 24 6 9 9 25 27 10 11 11 12 13 14 15 14 15 15 21 23 23 19 21 21 20 23 23 17 22 22 18 24 24 23 26 29 29 28 29 29 27 30 30 102.5503 100.7992 97.77 126.7856 111.0028 112.2511 97.2776 95.0612 105.8543 116.8341 117.6398 117.6132 60.6124 121.371 124.3583 114.1504 115.4052 115.3581 124.3903 112.8448 122.7618 115.9842 110.7545 111.228 106.4148 108.3272 109.9311 110.1854 126.264 127.8964 105.8395 130.6856 106.2583 123.056 130.7234 106.2532 123.0232 110.8573 119.6425 129.4227 110.7916 120.2935 128.8325 58.8775 117.0738 121.5804 121.3442 117.0708 121.5919 121.3367 114.5938 122.6433 122.6651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 8 8 8 16 16 16 2 8 16 2 7 16 2 2 7 7 8 8 1 4 5 1 1 3 3 4 4 2 2 2 6 6 1 1 1 1 5 10 9 9 9 1 1 23 23 1 1 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 18 7 7 26 26 8 8 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 23 23 25 25 25 25 27 27 27 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 16 16 16 16 16 16 3 3 3 5 5 5 5 5 5 24 9 9 9 9 25 25 27 27 11 11 12 12 12 21 21 21 21 23 23 23 23 18 18 18 18 21 21 21 21 23 23 23 23 24 24 29 29 29 29 29 29 29 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 21 23 21 23 21 23 24 24 24 6 9 6 9 6 9 23 10 11 10 11 26 29 28 29 12 12 13 14 15 17 22 17 22 18 24 18 24 20 23 20 23 16 22 16 22 16 24 16 24 3 3 27 30 27 30 25 30 25 -55.6631 -173.5784 65.8331 172.5006 54.5852 -66.0033 57.9754 -59.9399 179.4716 -92.4544 21.5076 164.023 93.5935 -21.1675 -163.3007 -90.8817 89.2692 15.8149 -164.0342 164.0397 -15.8095 -50.6135 48.8416 -162.8088 85.0575 -90.7186 -167.6427 16.5811 -19.5414 164.6825 164.78 174.8092 -5.8224 -1.2389 178.1295 178.1209 -2.329 -178.5729 1.7038 174.5465 -6.0733 -59.9795 60.5474 -179.4303 -179.7568 -2.6626 0.1194 177.2137 179.7424 2.7596 -0.1312 -177.114 -0.0276 -179.8564 179.8106 -0.0181 -0.0633 -176.7936 179.7904 3.0601 0.0941 176.7493 -179.7511 -3.0959 -40.9935 142.6283 -13.546 169.9617 165.985 -10.5073 13.8952 -169.6133 -165.8163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0213817789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.584,.701,-.1974;-.7696,-.3762,-1.6776;-.4811,-1.4058,-1.4393;-.2641,.0918,-2.5284;-2.1027,-.0072,-1.396;-2.5095,.9165,-1.8213;-.2183,.9141,1.0397;1.064,1.7991,-1.0648;-2.9589,-.6397,-.4615;-4.1009,-.3061,-.124;-2.3998,-1.7938,.1128;-2.3239,-1.732,1.5105;-1.6178,-.9345,1.8149;-3.3181,-1.5404,1.9586;-1.9562,-2.7091,1.87;1.5324,-.6061,.0091;3.4786,-1.4727,.8305;3.3639,-1.8826,-.4501;4.2496,-1.7379,1.5562;4.0193,-2.5583,-1.0027;2.5706,-.422,1.0504;2.1513,-.3508,1.9713;2.3806,-1.1067,-1.0884;1.838,-1.5576,-1.8158;-.3788,2.1478,1.4418;-.9589,2.2713,2.3916;.8849,3.0164,-.64;1.26,3.8282,-1.3204;.1699,3.3821,.6898;.0216,4.5421,1.0854; 0.000000 2.276767 0.000000 2.667411 1.095439 0.000000 2.554194 1.094724 1.864367 0.000000 3.025982 1.411614 2.141892 2.161602 0.000000 3.500497 2.172348 3.107005 2.494391 1.095226 0.000000 1.489809 3.058206 3.405323 3.661906 3.214410 3.665406 0.000000 1.479452 2.910334 3.577570 2.611718 3.660703 3.757896 2.618533 0.000000 3.797291 2.518205 2.771763 3.474062 1.416517 2.114906 3.489815 4.743006 0.000000 4.792480 3.676450 4.005347 4.545396 2.387523 2.628334 4.232899 5.656298 1.236700 0.000000 3.901674 2.805811 2.498223 3.884917 2.357323 3.331474 3.598680 5.127770 1.405149 2.272312 0.000000 4.158384 3.797108 3.493430 4.886893 3.387005 4.260265 3.414194 5.529844 2.342021 2.803994 1.401118 0.000000 3.401766 3.637179 3.479162 4.663728 3.377205 4.176587 2.444699 4.791416 2.658551 3.212534 2.060903 1.107861 0.000000 4.989840 4.590469 4.428649 5.667844 3.883542 4.580227 4.059242 6.284646 2.607203 2.544385 2.077164 1.107161 1.810755 0.000000 4.728199 4.408670 3.850557 5.482225 4.241380 5.203604 4.103330 6.169260 3.274753 3.788208 2.030368 1.104231 1.807486 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3.298183 0.000000 2.875056 4.674077 4.435613 5.126142 5.436331 6.141130 2.843039 3.875852 5.667142 6.594128 5.123341 4.706145 3.817213 5.597273 4.737501 2.073247 2.078892 3.111293 2.549323 4.148131 1.014319 0.000000 2.699864 3.287052 2.898581 3.241096 4.626422 5.342659 3.919998 3.190268 5.396425 6.601595 4.976624 5.410872 4.944260 6.476648 5.488885 1.474636 2.240892 1.405827 3.299289 2.190866 2.253700 3.159940 0.000000 3.048393 2.866073 2.354352 2.765333 4.255503 5.002210 4.300148 3.525662 5.068250 6.300757 4.662008 5.330734 5.051060 6.390001 5.413697 2.080652 3.114780 2.073467 4.149571 2.533931 3.168805 3.987035 1.013338 0.000000 2.388969 4.031635 4.575916 4.472423 3.958395 4.087052 1.307484 2.913125 4.248500 4.725155 4.624583 4.340591 3.342846 4.744407 5.124582 3.645369 5.325541 5.816505 6.044309 6.889576 3.931360 3.595114 4.960598 5.408850 0.000000 3.398450 4.858379 5.331538 5.425803 4.565725 4.689201 2.053845 4.032606 4.540309 4.779447 4.877946 4.320413 3.323218 4.503619 5.106043 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4.558762 6.210347 6.712264 6.857777 7.762179 4.854154 4.288852 5.806832 6.128821 1.107374 0.000000 2.337221 3.414345 4.257542 3.595112 3.241301 3.011924 2.932440 1.295615 4.051455 4.475405 4.813263 5.830051 5.587465 6.498743 6.494774 3.704028 5.911826 5.616742 6.926119 6.405330 4.865782 5.059390 4.282242 3.958564 2.639609 3.656606 0.000000 3.352932 4.267021 5.204153 4.265528 3.991397 3.487181 4.033506 2.051819 4.853293 5.112690 5.761348 6.764235 6.492575 7.347252 7.496862 4.576578 6.744472 6.280963 7.787691 6.951955 5.806998 6.087120 4.924658 4.402354 3.655873 4.599950 1.107138 0.000000 2.746638 3.683960 4.306345 4.271499 3.184300 3.192312 2.503228 2.504187 3.389796 3.615028 4.064158 4.786992 4.328145 5.477438 5.499048 4.294546 6.426849 6.446485 7.332262 7.366941 5.181390 5.060120 5.218639 5.142360 1.567697 2.343082 1.569161 2.344146 0.000000 3.944036 4.635962 5.275228 5.244358 3.850698 3.674451 3.587979 3.588551 3.775179 3.598650 4.588547 5.070932 4.447755 5.610001 5.901745 5.501884 7.629070 7.651226 8.519979 8.559991 6.367421 6.186163 6.408091 6.275470 2.442371 2.802723 2.443951 2.804504 1.209266 0.000000 C9H13B2N4O2(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 0 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.7334,.6276,.2031;-.1877,-.2956,-1.4153;-.0586,-1.3274,-1.078;.5261,.0743,-2.1564;-1.4739,.2096,-1.4565;-1.6994,1.1492,-1.9644;-.0224,.1003,1.3431;.7697,2.0205,-.2589;-2.6216,-.3916,-.7696;-3.7286,.0978,-.7307;-2.3245,-1.5668,-.1873;-3.3483,-2.1465,.5939;-3.6364,-1.4768,1.4182;-4.2427,-2.3538,-.0121;-2.9394,-3.0804,.9967;2.1486,-.0843,.0797;3.8164,-1.5487,.3548;4.2602,-.5672,-.4782;4.3165,-2.4333,.7354;5.2214,-.4313,-.9631;2.5163,-1.2222,.6779;1.8706,-1.6898,1.3106;3.2109,.3161,-.6278;3.1845,1.1937,-1.1403;-1.0302,.8212,1.7235;-1.6399,.4325,2.5622;-.229,2.7557,.1162;-.2427,3.805,-.2367;-1.3673,2.189,1.0355;-2.3944,2.7907,1.2487; 0.8339609 0.3200594 0.2785795 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= 319 319 319 319 319 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= 320 319 320 320 320 MxSgAt= 30 MxSgA2= 30. 1 0.8096 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= 3.16D-14 1.08D-09 XBig12= 2.14D-01 1.60D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.16D-14 1.08D-09 XBig12= 3.66D-02 3.95D-02. 87 vectors produced by pass 2 Test12= 3.16D-14 1.08D-09 XBig12= 2.40D-03 1.28D-02. 87 vectors produced by pass 3 Test12= 3.16D-14 1.08D-09 XBig12= 5.00D-05 1.22D-03. 87 vectors produced by pass 4 Test12= 3.16D-14 1.08D-09 XBig12= 9.60D-07 1.80D-04. 87 vectors produced by pass 5 Test12= 3.16D-14 1.08D-09 XBig12= 1.42D-08 1.61D-05. 87 vectors produced by pass 6 Test12= 3.16D-14 1.08D-09 XBig12= 1.40D-10 1.08D-06. 79 vectors produced by pass 7 Test12= 3.16D-14 1.08D-09 XBig12= 1.27D-12 8.91D-08. 26 vectors produced by pass 8 Test12= 3.16D-14 1.08D-09 XBig12= 1.21D-14 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 714 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 227.223 -22.309 224.457 1.306 24.039 174.706 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 B C H H C H N N C O O C H H H C C C H H N H N H C H C H B H 11 13 1 1 13 1 14 14 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 0.03872 -0.06454 0.00469 0.00434 0.06487 -0.00510 -0.00915 -0.02845 -0.02781 0.04377 -0.00322 -0.00166 0.00024 -0.00005 -0.00002 -0.02287 0.00381 -0.00261 -0.00031 0.00008 0.08314 0.00079 0.02082 0.00060 0.00627 -0.00145 0.01051 -0.00214 0.01887 -0.00246 55.53508 -72.55319 20.98235 19.41864 72.93168 -22.80977 -2.95730 -9.19244 -31.26520 -26.53121 1.95290 -1.86658 1.07725 -0.24068 -0.10744 -25.71448 4.28846 -2.93047 -1.39183 0.33785 26.86451 3.54343 6.72561 2.66881 7.05132 -6.48801 11.81384 -9.57203 27.06010 -11.00171 19.81630 -25.88878 7.48702 6.92906 26.02384 -8.13909 -1.05524 -3.28009 -11.15620 -9.46700 0.69684 -0.66604 0.38439 -0.08588 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-9.188 18.913 -9.091 -8.589 17.68 5 C 13 0.8658 0.042 -0.4986 0.4052 0.5258 0.7479 -0.2936 0.8496 -0.4383 -0.0251 1.0E-4 0.025 -13.39 0.054 13.336 -4.778 0.019 4.758 -4.466 0.018 4.448 6 H 1 0.1491 0.1952 0.9694 0.3372 0.9115 -0.2354 0.9296 -0.362 -0.0701 -0.0562 -0.0042 0.0604 -2.166 -0.163 2.33 -0.773 -0.058 0.831 -0.723 -0.055 0.777 7 N 14 0.4937 0.0834 0.8656 0.209 0.9548 -0.2112 0.8441 -0.2852 -0.454 -0.1195 0.01 0.1095 -4.61 0.387 4.223 -1.645 0.138 1.507 -1.538 0.129 1.409 8 N 14 0.3064 0.4918 0.815 -0.4431 0.8315 -0.3351 0.8425 0.2585 -0.4727 -0.0343 0.0071 0.0272 -4.597 0.953 3.644 -1.64 0.34 1.3 -1.533 0.318 1.216 9 C 13 0.9141 -0.3002 -0.2727 0.0462 0.745 -0.6654 0.4029 0.5957 0.6949 -0.2413 -0.2387 0.4801 17.464 17.274 -34.737 6.231 6.164 -12.395 5.825 5.762 -11.587 10 O 17 -0.3957 0.1658 0.9033 0.8622 -0.2716 0.4275 0.3162 0.948 -0.0355 -0.0058 -0.0047 0.0104 0.417 0.336 -0.754 0.149 0.12 -0.269 0.139 0.112 -0.251 11 O 17 0.6736 -0.5975 -0.435 0.7384 0.5195 0.43 -0.0309 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-0.205 -0.101 0.306 18 C 13 -0.6256 -0.0554 0.7782 0.3178 0.8929 0.319 0.7125 -0.4468 0.5409 -0.0024 -9.0E-4 0.0033 -1.291 -0.485 1.776 -0.461 -0.173 0.634 -0.431 -0.162 0.592 19 H 1 0.7649 0.6256 -0.1535 0.2985 -0.133 0.9451 -0.5709 0.7687 0.2885 -0.0015 -0.001 0.0025 -0.787 -0.56 1.347 -0.281 -0.2 0.481 -0.263 -0.187 0.449 20 H 1 0.7119 0.0349 0.7014 0.6443 -0.4301 -0.6324 0.2796 0.9021 -0.3286 -0.0719 -0.0667 0.1387 -2.774 -2.574 5.348 -0.99 -0.918 1.908 -0.925 -0.859 1.784 21 N 14 0.7441 0.6113 0.2696 -0.6056 0.7875 -0.1143 -0.2822 -0.0782 0.9562 -0.0053 -0.0018 0.0071 -2.806 -0.963 3.77 -1.001 -0.344 1.345 -0.936 -0.321 1.257 22 H 1 0.6391 0.0287 0.7686 -0.456 0.8189 0.3486 0.6194 0.5733 -0.5364 -0.0737 -0.0696 0.1433 -2.842 -2.686 5.528 -1.014 -0.958 1.973 -0.948 -0.896 1.844 23 N 14 -0.6111 0.7748 -0.1621 0.7108 0.447 -0.5431 0.3483 0.4471 0.8239 -0.006 -0.0036 0.0096 -3.218 -1.928 5.146 -1.148 -0.688 1.836 -1.073 -0.643 1.716 24 H 1 0.1282 0.9912 0.0341 -0.4506 0.0276 0.8923 0.8835 -0.1297 0.4501 -0.0498 -0.0446 0.0944 -6.682 -5.989 12.671 -2.384 -2.137 4.521 -2.229 -1.998 4.227 25 C 13 0.0078 0.9961 0.0877 0.8814 -0.0483 0.4699 -0.4723 -0.0736 0.8783 -0.0075 -0.0019 0.0094 -3.987 -1.024 5.011 -1.423 -0.365 1.788 -1.33 -0.342 1.671 26 H 1 -0.1514 0.8139 0.561 -0.3574 -0.5742 0.7366 0.9216 -0.089 0.3778 -0.0755 -0.0634 0.1389 -10.135 -8.504 18.639 -3.616 -3.034 6.651 -3.381 -2.837 6.217 27 C 13 -0.1536 0.807 0.5702 0.9393 -0.06 0.3379 -0.3068 -0.5875 0.7488 -0.0103 -0.002 0.0123 -5.474 -1.074 6.548 -1.953 -0.383 2.336 -1.826 -0.358 2.184 28 H 1 -0.4564 0.5704 0.6829 0.387 0.8183 -0.4249 0.8012 -0.0704 0.5943 -0.0494 -0.0491 0.0985 -8.462 -8.408 16.871 -3.02 -3.0 6.02 -2.823 -2.805 5.627 29 B 11 3.24012546e+00 -2.08158212e+00 1.84127675e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 6 1 1 6 1 7 7 6 8 8 6 1 1 1 6 6 6 1 1 7 1 7 1 6 1 6 1 5 1 -0.018041952 0.008189417 0.019756905 -0.043203640 -0.000381046 -0.002667033 -0.000224792 0.003133790 0.005268665 0.000231473 0.003060670 0.003631369 0.046706672 0.016703507 -0.029069444 0.001779016 -0.000760081 -0.000277111 0.011342924 0.008226348 -0.007060373 -0.001402964 -0.022343261 0.005605263 -0.052058284 -0.039263363 0.049712522 0.047914482 -0.001560984 -0.019461645 0.000070324 0.024751240 -0.020604076 -0.002675692 -0.003593141 0.015663370 -0.001824101 -0.002295540 0.000006138 0.002997866 -0.000979562 -0.001283900 -0.001451676 0.002768855 -0.001917132 0.111721276 0.081066619 -0.040725095 0.014894278 0.018206588 0.002224692 0.014823146 0.014179574 -0.015269226 -0.003748425 -0.000392824 -0.000457265 -0.003264560 0.000492291 0.001093774 -0.068377979 -0.075157637 -0.034608540 0.002027077 0.011901455 0.009052031 -0.057230113 -0.032467619 0.080591891 0.001845899 0.004801682 -0.012691555 -0.010900714 -0.015829007 0.012302081 0.003347615 -0.000981315 -0.006438853 0.005234243 0.007734267 -0.012227285 -0.003063923 -0.007362235 0.005023025 0.000548110 0.008636335 -0.002016873 0.001984413 -0.010485024 -0.003156319 0.111721276 0.026532245 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7944 0.7915 0.7947 0.7954 0.7944 0.7889 0.7935 0.7873 0.7844 0.7846 0.7842 0.7828 0.7793 0.7778 0.7792 0.7772 0.7808 0.7805 0.7809 0.7805 0.7821 0.7813 0.7810 0.7812 0.7798 0.7801 0.7806 0.7810 0.7806 0.7808 0.7806 0.7804 0.7804 0.7805 0.7803 0.7805 0.7806 0.7806 0.7806 0.7806 0.7805 0.7803 0.7806 0.7806 0.7806 0.7806 0.7806 open 1 1 1 -769.101449974801 -769.101451955641 -0.000001980840 -769.101452050163 -0.000000094522 -769.101452060805 -0.000000010642 -769.101452063295 -0.000000002491 -769.101452063449 -0.000000000153 -769.101452063507 -0.000000000059 -769.101452063522 -0.000000000015 -769.101452063514 0.000000000008 -769.101452064 9 0.7806 7.614521479237e+02 -4.113194326730e+03 1.421253048581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572651210 LenY= 1572548369 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. 0.7806 (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 B C H H C H N N C O O C H H H C C C H H N H N H C H C H B H 11 13 1 1 13 1 14 14 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 0.05543 -0.05440 0.00459 0.00617 0.07589 -0.00625 -0.01465 -0.01371 -0.03090 0.04488 -0.00276 -0.00083 0.00048 0.00035 0.00001 -0.02332 -0.00072 -0.00026 -0.00012 -0.00015 0.00986 -0.00051 0.00943 -0.00049 0.00402 -0.00138 0.00341 -0.00128 0.01821 -0.00180 79.50639 -61.15744 20.51078 27.58574 85.31559 -27.95268 -4.73235 -4.42907 -34.73816 -27.20532 1.67174 -0.92964 2.13085 1.56664 0.05675 -26.22119 -0.80495 -0.28719 -0.52018 -0.65181 3.18726 -2.26871 3.04845 -2.17729 4.51913 -6.18133 3.83752 -5.71719 26.11675 -8.02976 28.36986 -21.82249 7.31876 9.84328 30.44272 -9.97421 -1.68862 -1.58040 -12.39544 -9.70754 0.59652 -0.33172 0.76034 0.55902 0.02025 -9.35637 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-3.7994 -5.9829 -0.1077 -6.5738 -6.2017 168.8060 -53.9183 -9.6486 7.8388 -58.4861 -2.2742 4.4652 -8.7517 7.4813 -7.2093 -3248.4186 -1229.9904 -620.1583 61.8501 -157.2739 19.0069 -57.0398 2.3262 -33.6050 -712.4453 -671.8594 -305.4680 -69.8657 27.6462 13.9576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -769.1014521 0.780553 0. 0.750393 8.334E-9 5.469E-6 3.9492052,-4.7208056,0.7716005,-4.7870319,-6.2071319,-2.190945 C01 [X(C9H13B2N4O2)] 3.1263661 -2.4886804 -0.0411175 0.000004778 0.000003084 0.000004679 -0.000002429 -0.000001281 0.000002082 -0.000000131 -0.000002808 0.000001769 0.000001658 0.000002166 -0.000000157 0.000000233 -0.000000301 0.000000672 0.000000322 -0.000000926 -0.000000743 -0.000000461 0.000000498 -0.000003483 0.000002807 -0.000002522 -0.000003544 0.000003377 -0.000021866 0.000013965 -0.000001253 0.000002876 -0.000001814 0.000000567 0.000017603 -0.000014690 0.000002417 -0.000003012 -0.000003604 -0.000002823 0.000001521 -0.000002295 -0.000000358 0.000000248 -0.000000864 -0.000001095 0.000000425 -0.000001095 0.000000987 -0.000012214 0.000009643 0.000007956 -0.000000044 0.000001249 0.000006199 -0.000003012 0.000006903 0.000000144 0.000000380 0.000002145 0.000000565 0.000000117 0.000001772 -0.000017295 0.000007688 -0.000000251 -0.000000164 0.000002412 0.000003370 -0.000008464 0.000015998 -0.000010546 0.000004584 0.000001129 -0.000001907 -0.000000303 -0.000003741 0.000001327 -0.000001601 -0.000000074 -0.000001105 0.000001025 -0.000002981 0.000000932 0.000000035 -0.000000364 -0.000000753 -0.000000649 -0.000001301 -0.000003053 -0.000000626 0.000000302 -0.000000602 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.9657,.5544,-.1552;-.4222,-.6499,-1.1266;-.3562,-1.5082,-.453;.1414,-.7117,-2.0616;-1.6036,.0681,-1.1368;-1.8145,.8042,-1.9148;.434,.6162,1.2094;1.0779,1.6669,-1.1062;-2.6285,-.0098,-.0909;-3.6207,.6834,-.0525;-2.3625,-.9516,.8315;-3.2432,-1.0037,1.9342;-3.2392,-.0492,2.4819;-4.2738,-1.2129,1.6113;-2.8794,-1.8086,2.5834;2.2054,-.4361,-.239;3.6815,-2.0338,.2808;4.0449,-1.5097,-.9224;4.1346,-2.8201,.8757;4.8755,-1.7507,-1.5778;2.5481,-1.3529,.6719;2.0118,-1.4317,1.5334;3.1166,-.5313,-1.2136;3.0881,.1047,-2.0063;-.3521,1.6172,1.455;-.7952,1.6733,2.4684;.3013,2.6773,-.8724;.3451,3.5224,-1.5863;-.6558,2.708,.3707;-1.5153,3.5468,.5122; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 84 C1[X(C9H13B2N4O2)] 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 0 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.9657,.5544,-.1552;-.4222,-.6499,-1.1266;-.3562,-1.5082,-.453;.1414,-.7117,-2.0616;-1.6036,.0681,-1.1368;-1.8145,.8042,-1.9148;.434,.6162,1.2094;1.0779,1.6669,-1.1062;-2.6285,-.0098,-.0909;-3.6207,.6834,-.0525;-2.3625,-.9516,.8315;-3.2432,-1.0037,1.9342;-3.2392,-.0492,2.4819;-4.2738,-1.2129,1.6113;-2.8794,-1.8086,2.5834;2.2054,-.4361,-.239;3.6815,-2.0338,.2808;4.0449,-1.5097,-.9224;4.1346,-2.8201,.8757;4.8755,-1.7507,-1.5778;2.5481,-1.3529,.6719;2.0118,-1.4317,1.5334;3.1166,-.5313,-1.2136;3.0881,.1047,-2.0063;-.3521,1.6172,1.455;-.7952,1.6733,2.4684;.3013,2.6773,-.8724;.3451,3.5224,-1.5863;-.6558,2.708,.3707;-1.5153,3.5468,.5122; 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 11 12 1 1 12 1 14 14 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_TS_COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 5 5 7 8 9 9 11 12 12 12 16 16 17 17 17 18 18 21 23 25 25 27 27 29 2 7 8 16 3 4 5 24 6 9 25 27 10 11 12 13 14 15 21 23 18 19 21 20 23 22 24 26 29 28 29 30 2.0785 1.4659 1.468 1.5889 1.0931 1.0934 1.3825 4.1082 1.0916 1.4664 1.2962 1.2956 1.211 1.3448 1.4122 1.1005 1.1001 1.0962 1.3371 1.3377 1.3617 1.0852 1.3788 1.0852 1.3798 1.0178 1.0166 1.1074 1.5677 1.1071 1.5692 1.2093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 7 7 8 1 1 1 3 3 4 2 2 2 6 1 1 5 5 10 9 11 11 11 13 13 14 1 1 21 18 18 19 17 17 20 16 16 17 16 16 18 3 7 7 26 8 8 28 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 7 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 23 23 23 24 25 25 25 27 27 27 29 29 29 7 8 16 8 16 16 3 4 5 4 5 5 24 6 9 9 25 27 10 11 11 12 13 14 15 14 15 15 21 23 23 19 21 21 20 23 23 17 22 22 18 24 24 23 26 29 29 28 29 29 27 30 30 102.5503 100.7992 97.77 126.7856 111.0028 112.2511 97.2776 95.0612 105.8543 116.8341 117.6398 117.6132 60.6124 121.371 124.3583 114.1504 115.4052 115.3581 124.3903 112.8448 122.7618 115.9842 110.7545 111.228 106.4148 108.3272 109.9311 110.1854 126.264 127.8964 105.8395 130.6856 106.2583 123.056 130.7234 106.2532 123.0232 110.8573 119.6425 129.4227 110.7916 120.2935 128.8325 58.8775 117.0738 121.5804 121.3442 117.0708 121.5919 121.3367 114.5938 122.6433 122.6651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 8 8 8 16 16 16 2 8 16 2 7 16 2 2 7 7 8 8 1 4 5 1 1 3 3 4 4 2 2 2 6 6 1 1 1 1 5 10 9 9 9 1 1 23 23 1 1 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 18 7 7 26 26 8 8 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 23 23 25 25 25 25 27 27 27 27 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 16 16 16 16 16 16 3 3 3 5 5 5 5 5 5 24 9 9 9 9 25 25 27 27 11 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02743 0.00119 0.00288 0.00391 0.00473 0.00644 0.00727 0.00847 0.01034 0.01103 0.01272 0.01296 0.01610 0.01672 0.01890 0.01972 0.02218 0.02569 0.02709 0.02903 0.03176 0.03290 0.03750 0.04369 0.04627 0.05333 0.05556 0.05859 0.07025 0.07396 0.07978 0.08257 0.08433 0.08824 0.09979 0.10505 0.10596 0.11263 0.11400 0.11473 0.12597 0.13101 0.13339 0.15755 0.16861 0.17965 0.18719 0.19030 0.19099 0.21062 0.21791 0.22375 0.23160 0.23810 0.24164 0.25246 0.25737 0.26746 0.29781 0.31655 0.32191 0.32511 0.33908 0.34351 0.34433 0.35419 0.36032 0.36476 0.36932 0.38447 0.38580 0.40328 0.40707 0.41078 0.44933 0.45483 0.46579 0.48293 0.48405 0.49176 0.58135 0.59176 0.68116 0.88962 R1 D12 D15 D29 D30 1 0.75502 0.17403 -0.17341 0.16688 0.16449 D24 D18 D23 R7 A8 Angle between quadratic step and forces= 77.71 degrees. 1 2 0.00027666 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.92771 2.77011 2.77404 3.00266 2.06571 2.06627 2.61260 7.76339 2.06287 2.77110 2.44946 2.44836 2.28845 2.54133 2.66861 2.07965 2.07887 2.07154 2.52673 2.52783 2.57326 2.05065 2.60555 2.05066 2.60738 1.92342 1.92119 2.09263 2.96252 2.09219 2.96529 2.28518 1.78984 1.75928 1.70641 2.21283 1.93736 1.95915 1.69781 1.65913 1.84751 2.03914 2.05320 2.05274 1.05789 2.11832 2.17046 1.99230 2.01420 2.01338 2.17102 1.96951 2.14260 2.02431 1.93303 1.94129 1.85729 1.89067 1.91866 1.92310 2.20372 2.23221 1.84725 2.28089 1.85456 2.14773 2.28155 1.85447 2.14716 1.93483 2.08815 2.25885 1.93368 2.09952 2.24855 1.02761 2.04332 2.12198 2.11786 2.04327 2.12218 2.11772 2.00004 2.14053 2.14091 -0.97150 -3.02952 1.14900 3.01070 0.95269 -1.15197 1.01186 -1.04615 3.13237 -1.61363 0.37538 2.86274 1.63352 -0.36944 -2.85014 -1.58618 1.55804 0.27602 -2.86294 2.86303 -0.27593 -0.88337 0.85245 -2.84155 1.48453 -1.58334 -2.92592 0.28940 -0.34106 2.87425 2.87595 3.05100 -0.10162 -0.02162 3.10895 3.10880 -0.04065 -3.11669 0.02974 3.04641 -0.10600 -1.04684 1.05675 -3.13165 -3.13735 -0.04647 0.00208 3.09296 3.13710 0.04816 -0.00229 -3.09122 -0.00048 -3.13909 3.13829 -0.00032 -0.00110 -3.08563 3.13793 0.05341 0.00164 3.08486 -3.13725 -0.05403 -0.71547 2.48933 -0.23642 2.96639 2.89699 -0.18339 0.24252 -2.96031 -2.89404 0.18632 -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 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00005 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00010 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00009 0.00012 0.00007 0.00006 0.00010 0.00011 0.00010 0.00013 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00006 0.00013 0.00033 0.00009 0.00030 0.00007 0.00027 0.00015 0.00014 0.00012 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00000 0.00025 0.00014 0.00017 0.00010 0.00013 -0.00003 -0.00003 -0.00001 -0.00000 0.00008 0.00011 0.00036 0.00032 0.00032 0.00021 0.00001 0.00004 -0.00015 -0.00020 -0.00011 -0.00003 0.00006 0.00001 -0.00004 0.00006 0.00001 -0.00003 0.00019 0.00001 0.00023 0.00001 -0.00009 -0.00003 -0.00013 0.00019 0.00030 0.00004 0.00008 0.00004 0.00008 -0.00002 -0.00006 -0.00001 -0.00005 -0.00006 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00005 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00010 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00009 0.00012 0.00007 0.00006 0.00010 0.00011 0.00010 0.00013 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00006 0.00013 0.00033 0.00009 0.00030 0.00007 0.00027 0.00015 0.00014 0.00012 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00000 0.00025 0.00014 0.00017 0.00010 0.00013 -0.00003 -0.00003 -0.00001 -0.00000 0.00008 0.00011 0.00036 0.00032 0.00032 0.00021 0.00001 0.00004 -0.00015 -0.00020 -0.00011 -0.00003 0.00006 0.00001 -0.00004 0.00006 0.00001 -0.00003 0.00019 0.00001 0.00023 0.00001 -0.00009 -0.00003 -0.00013 0.00019 0.00030 0.00004 0.00008 0.00004 0.00008 -0.00002 -0.00006 -0.00001 -0.00005 3.92765 2.77010 2.77405 3.00262 2.06572 2.06627 2.61261 7.76419 2.06287 2.77109 2.44946 2.44836 2.28847 2.54126 2.66861 2.07965 2.07887 2.07154 2.52671 2.52783 2.57326 2.05065 2.60557 2.05066 2.60741 1.92342 1.92120 2.09263 2.96252 2.09219 2.96529 2.28518 1.78979 1.75932 1.70646 2.21285 1.93737 1.95910 1.69784 1.65910 1.84752 2.03915 2.05321 2.05271 1.05779 2.11832 2.17047 1.99230 2.01420 2.01335 2.17100 1.96952 2.14261 2.02430 1.93303 1.94129 1.85730 1.89064 1.91869 1.92310 2.20373 2.23216 1.84729 2.28089 1.85456 2.14773 2.28155 1.85448 2.14716 1.93481 2.08816 2.25886 1.93365 2.09954 2.24855 1.02754 2.04333 2.12197 2.11786 2.04327 2.12219 2.11771 2.00005 2.14052 2.14090 -0.97141 -3.02943 1.14912 3.01078 0.95276 -1.15188 1.01197 -1.04605 3.13250 -1.61365 0.37539 2.86269 1.63351 -0.36943 -2.85008 -1.58606 1.55837 0.27612 -2.86264 2.86310 -0.27566 -0.88322 0.85258 -2.84143 1.48454 -1.58338 -2.92588 0.28940 -0.34103 2.87425 2.87620 3.05113 -0.10145 -0.02152 3.10908 3.10876 -0.04068 -3.11670 0.02974 3.04649 -0.10589 -1.04648 1.05707 -3.13133 -3.13714 -0.04646 0.00213 3.09281 3.13689 0.04805 -0.00232 -3.09116 -0.00047 -3.13913 3.13835 -0.00031 -0.00114 -3.08544 3.13795 0.05364 0.00166 3.08477 -3.13728 -0.05417 -0.71528 2.48964 -0.23638 2.96647 2.89703 -0.18330 0.24249 -2.96037 -2.89405 0.18627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001313 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.233884e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 5 5 7 8 9 9 11 12 12 12 16 16 17 17 17 18 18 21 23 25 25 27 27 29 2 7 8 16 3 4 5 24 6 9 25 27 10 11 12 13 14 15 21 23 18 19 21 20 23 22 24 26 29 28 29 30 2.0785 1.4659 1.468 1.5889 1.0931 1.0934 1.3825 4.1082 1.0916 1.4664 1.2962 1.2956 1.211 1.3448 1.4122 1.1005 1.1001 1.0962 1.3371 1.3377 1.3617 1.0852 1.3788 1.0852 1.3798 1.0178 1.0166 1.1074 1.5677 1.1071 1.5692 1.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 7 7 8 1 1 1 3 3 4 2 2 2 6 1 1 5 5 10 9 11 11 11 13 13 14 1 1 21 18 18 19 17 17 20 16 16 17 16 16 18 3 7 7 26 8 8 28 25 25 27 1 1 1 1 1 1 2 2 2 2 2 2 3 5 5 5 7 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 23 23 23 24 25 25 25 27 27 27 29 29 29 7 8 16 8 16 16 3 4 5 4 5 5 24 6 9 9 25 27 10 11 11 12 13 14 15 14 15 15 21 23 23 19 21 21 20 23 23 17 22 22 18 24 24 23 26 29 29 28 29 29 27 30 30 102.5503 100.7992 97.77 126.7856 111.0028 112.2511 97.2776 95.0612 105.8543 116.8341 117.6398 117.6132 60.6124 121.371 124.3583 114.1504 115.4052 115.3581 124.3903 112.8448 122.7618 115.9842 110.7545 111.228 106.4148 108.3272 109.9311 110.1854 126.264 127.8964 105.8395 130.6856 106.2583 123.056 130.7234 106.2532 123.0232 110.8573 119.6425 129.4227 110.7916 120.2935 128.8325 58.8775 117.0738 121.5804 121.3442 117.0708 121.5919 121.3367 114.5938 122.6433 122.6651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 8 8 8 16 16 16 2 8 16 2 7 16 2 2 7 7 8 8 1 4 5 1 1 3 3 4 4 2 2 2 6 6 1 1 1 1 5 10 9 9 9 1 1 23 23 1 1 21 21 19 19 21 21 18 18 19 19 17 17 20 20 16 18 7 7 26 26 8 8 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 5 5 5 5 7 7 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 23 23 25 25 25 25 27 27 27 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 16 16 16 16 16 16 3 3 3 5 5 5 5 5 5 24 9 9 9 9 25 25 27 27 11 11 12 12 12 21 21 21 21 23 23 23 23 18 18 18 18 21 21 21 21 23 23 23 23 24 24 29 29 29 29 29 29 29 3 4 5 3 4 5 3 4 5 25 25 25 27 27 27 21 23 21 23 21 23 24 24 24 6 9 6 9 6 9 23 10 11 10 11 26 29 28 29 12 12 13 14 15 17 22 17 22 18 24 18 24 20 23 20 23 16 22 16 22 16 24 16 24 3 3 27 30 27 30 25 30 25 -55.6631 -173.5784 65.8331 172.5006 54.5852 -66.0033 57.9754 -59.9399 179.4716 -92.4544 21.5076 164.023 93.5935 -21.1675 -163.3007 -90.8817 89.2692 15.8149 -164.0342 164.0397 -15.8095 -50.6135 48.8416 -162.8088 85.0575 -90.7186 -167.6427 16.5811 -19.5414 164.6825 164.78 174.8092 -5.8224 -1.2389 178.1295 178.1209 -2.329 -178.5729 1.7038 174.5465 -6.0733 -59.9795 60.5474 -179.4303 -179.7568 -2.6626 0.1194 177.2137 179.7424 2.7596 -0.1312 -177.114 -0.0276 -179.8564 179.8106 -0.0181 -0.0633 -176.7936 179.7904 3.0601 0.0941 176.7493 -179.7511 -3.0959 -40.9935 142.6283 -13.546 169.9617 165.985 -10.5073 13.8952 -169.6133 -165.8163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 320 A 303 A 303 516 320 61 60 1161.4106531989 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 -0.0229750374 0.000000 2.078456 0.000000 2.467900 1.093127 0.000000 2.432393 1.093424 1.862686 0.000000 2.793103 1.382531 2.123328 2.123278 0.000000 3.299791 2.162023 3.100187 2.478956 1.091622 0.000000 1.465880 2.791574 2.810939 3.542344 3.155444 3.853828 0.000000 1.467960 2.760115 3.544759 2.729037 3.122120 3.124801 2.623141 0.000000 3.638770 2.519932 2.745815 3.471059 1.466402 2.156807 3.385436 4.192798 0.000000 4.589378 3.627914 3.952267 4.487300 2.371266 2.597117 4.247005 4.914714 1.210998 0.000000 3.784018 2.773127 2.446443 3.833672 2.343093 3.305380 3.228193 4.737950 1.344812 2.244465 0.000000 4.950580 4.177549 3.779928 5.244697 3.642562 4.486063 4.083011 5.920182 2.338123 2.633607 1.412169 0.000000 5.000028 4.617143 4.365109 5.701816 3.972950 4.699960 3.943883 5.870054 2.644637 2.665647 2.075276 1.100506 0.000000 5.804892 4.759039 4.438028 5.765016 4.040229 4.748768 5.066606 6.657309 2.655620 2.605969 2.080723 1.100089 1.784005 0.000000 5.279086 4.598359 3.959344 5.648381 4.357741 5.309901 4.329686 6.430656 3.232748 3.702393 2.017627 1.096211 1.798689 1.801140 0.000000 1.588938 2.781670 2.785183 2.767284 3.945732 4.528436 2.518561 2.538918 4.854876 5.935587 4.719919 5.893386 6.098903 6.782861 5.975359 0.000000 3.776761 4.553683 4.137373 4.445965 5.861731 6.563637 4.293207 4.732636 6.637047 7.798474 6.164818 7.193508 7.528619 8.107490 6.956918 2.236441 0.000000 3.785499 4.553637 4.426077 4.143872 5.868638 6.377457 4.701378 4.350605 6.890185 8.020433 6.666538 7.844257 8.171932 8.701069 7.766981 2.236837 1.361711 0.000000 4.742502 5.429847 4.863519 5.386875 6.731934 7.504327 5.061067 5.779704 7.387218 8.560396 6.760614 7.671465 8.039316 8.592163 7.289413 3.263102 1.085157 2.226753 0.000000 4.756404 5.429643 5.356792 4.870885 6.744011 7.169249 5.753111 5.130739 7.845470 8.968662 7.670257 8.877260 9.231752 9.704127 8.801025 3.263468 2.227089 1.085161 2.777100 0.000000 2.612645 3.542836 3.118467 3.698024 4.746354 5.511583 2.938769 3.800412 5.402143 6.536504 4.929633 5.937586 6.202361 6.887752 5.772331 1.337090 1.378795 2.192401 2.170456 3.261292 0.000000 2.808933 3.689294 3.091749 4.115849 4.738198 5.615194 2.605527 4.176307 5.117827 6.222029 4.456218 5.287606 5.512184 6.289892 5.016822 2.042055 2.172430 3.189088 2.620353 4.240507 1.017831 0.000000 2.631571 3.541814 3.686927 3.098905 4.758723 5.156679 3.792709 3.000027 5.876919 6.943677 5.863454 7.111892 7.367897 7.941231 7.211185 1.337670 2.193109 1.379768 3.261941 2.171012 2.133901 3.094742 0.000000 2.851833 3.696607 4.108208 3.058161 4.771689 4.953100 4.200790 2.700276 6.029961 7.011377 6.235203 7.539283 7.758999 8.307853 7.767671 2.048152 3.186797 2.167141 4.237387 2.611709 3.096593 4.006002 1.016650 0.000000 2.336507 3.436438 3.661790 4.246594 3.268533 3.762381 1.296199 2.933877 3.196649 3.718588 3.320972 3.931496 3.488027 4.838729 4.404109 3.691401 5.565853 5.896035 6.336845 6.918735 4.224509 3.858782 4.875449 5.109143 0.000000 3.352000 4.296478 4.341525 5.204357 4.028312 4.583324 2.052559 4.035630 3.569803 3.913835 3.467793 3.666621 2.990015 4.600586 4.059617 4.558762 6.210347 6.712264 6.857777 7.762179 4.854154 4.288852 5.806832 6.128821 1.107374 0.000000 2.337221 3.414345 4.257542 3.595112 3.241301 3.011924 2.932440 1.295615 4.051455 4.475405 4.813263 5.830051 5.587465 6.498743 6.494774 3.704028 5.911826 5.616742 6.926119 6.405330 4.865782 5.059390 4.282242 3.958564 2.639609 3.656606 0.000000 3.352932 4.267021 5.204153 4.265528 3.991397 3.487181 4.033506 2.051819 4.853293 5.112690 5.761348 6.764235 6.492575 7.347252 7.496862 4.576578 6.744472 6.280963 7.787691 6.951955 5.806998 6.087120 4.924658 4.402354 3.655873 4.599950 1.107138 0.000000 2.746638 3.683960 4.306345 4.271499 3.184300 3.192312 2.503228 2.504187 3.389796 3.615028 4.064158 4.786992 4.328145 5.477438 5.499048 4.294546 6.426849 6.446485 7.332262 7.366941 5.181390 5.060120 5.218639 5.142360 1.567697 2.343082 1.569161 2.344146 0.000000 3.944036 4.635962 5.275228 5.244358 3.850698 3.674451 3.587979 3.588551 3.775179 3.598650 4.588547 5.070932 4.447755 5.610001 5.901745 5.501884 7.629070 7.651226 8.519979 8.559991 6.367421 6.186163 6.408091 6.275470 2.442371 2.802723 2.443951 2.804504 1.209266 0.000000 C9H13B2N4O2(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 0 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.7334,.6276,.2031;-.1877,-.2956,-1.4153;-.0586,-1.3274,-1.078;.5261,.0743,-2.1564;-1.4739,.2096,-1.4565;-1.6994,1.1492,-1.9644;-.0224,.1003,1.3431;.7697,2.0205,-.2589;-2.6216,-.3916,-.7696;-3.7286,.0978,-.7307;-2.3245,-1.5668,-.1873;-3.3483,-2.1465,.5939;-3.6364,-1.4768,1.4182;-4.2427,-2.3538,-.0121;-2.9394,-3.0804,.9967;2.1486,-.0843,.0797;3.8164,-1.5487,.3548;4.2602,-.5672,-.4782;4.3165,-2.4333,.7354;5.2214,-.4313,-.9631;2.5163,-1.2222,.6779;1.8706,-1.6898,1.3106;3.2109,.3161,-.6278;3.1845,1.1937,-1.1403;-1.0302,.8212,1.7235;-1.6399,.4325,2.5622;-.229,2.7557,.1162;-.2427,3.805,-.2367;-1.3673,2.189,1.0355;-2.3944,2.7907,1.2487; 0.8339609 0.3200594 0.2785795 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= 320 319 320 320 320 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -769.101452063514 -769.101452064 1 0.7806 7.614521464789e+02 -4.113194328933e+03 1.421253052229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572651210 LenY= 1572548369 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. 0.7806 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= 3.16D-14 1.08D-09 XBig12= 2.07D+02 6.37D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.16D-14 1.08D-09 XBig12= 3.62D+01 1.30D+00. 90 vectors produced by pass 2 Test12= 3.16D-14 1.08D-09 XBig12= 1.46D+00 2.03D-01. 90 vectors produced by pass 3 Test12= 3.16D-14 1.08D-09 XBig12= 3.42D-02 2.68D-02. 90 vectors produced by pass 4 Test12= 3.16D-14 1.08D-09 XBig12= 4.75D-04 2.34D-03. 90 vectors produced by pass 5 Test12= 3.16D-14 1.08D-09 XBig12= 5.57D-06 2.15D-04. 90 vectors produced by pass 6 Test12= 3.16D-14 1.08D-09 XBig12= 5.31D-08 2.14D-05. 68 vectors produced by pass 7 Test12= 3.16D-14 1.08D-09 XBig12= 4.60D-10 1.64D-06. 21 vectors produced by pass 8 Test12= 3.16D-14 1.08D-09 XBig12= 4.14D-12 1.39D-07. 3 vectors produced by pass 9 Test12= 3.16D-14 1.08D-09 XBig12= 3.61D-14 1.25D-08. 1 vectors produced by pass 10 Test12= 3.16D-14 1.08D-09 XBig12= 3.84D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 723 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.326 -16.727 165.364 -10.499 8.095 132.604 207.841 -23.889 177.851 -14.828 -2.074 152.053 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 B C H H C H N N C O O C H H H C C C H H N H N H C H C H B H 11 13 1 1 13 1 14 14 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 0.05543 -0.05440 0.00459 0.00617 0.07589 -0.00625 -0.01465 -0.01371 -0.03090 0.04488 -0.00276 -0.00083 0.00048 0.00035 0.00001 -0.02332 -0.00072 -0.00026 -0.00012 -0.00015 0.00986 -0.00051 0.00943 -0.00049 0.00402 -0.00138 0.00341 -0.00128 0.01821 -0.00180 79.50642 -61.15732 20.51076 27.58569 85.31546 -27.95265 -4.73229 -4.42914 -34.73806 -27.20525 1.67171 -0.92964 2.13086 1.56664 0.05675 -26.22120 -0.80507 -0.28707 -0.52014 -0.65185 3.18727 -2.26872 3.04844 -2.17729 4.51899 -6.18128 3.83768 -5.71725 26.11672 -8.02975 28.36987 -21.82245 7.31875 9.84326 30.44268 -9.97420 -1.68860 -1.58043 -12.39540 -9.70751 0.59651 -0.33172 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AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.9657,.5544,-.1552;-.4222,-.6499,-1.1266;-.3562,-1.5082,-.453;.1414,-.7117,-2.0616;-1.6036,.0681,-1.1368;-1.8145,.8042,-1.9148;.434,.6162,1.2094;1.0779,1.6669,-1.1062;-2.6285,-.0098,-.0909;-3.6207,.6834,-.0525;-2.3625,-.9516,.8315;-3.2432,-1.0037,1.9342;-3.2392,-.0492,2.4819;-4.2738,-1.2129,1.6113;-2.8794,-1.8086,2.5834;2.2054,-.4361,-.239;3.6815,-2.0338,.2808;4.0449,-1.5097,-.9224;4.1346,-2.8201,.8757;4.8755,-1.7507,-1.5778;2.5481,-1.3529,.6719;2.0118,-1.4317,1.5334;3.1166,-.5313,-1.2136;3.0881,.1047,-2.0063;-.3521,1.6172,1.455;-.7952,1.6733,2.4684;.3013,2.6773,-.8724;.3451,3.5224,-1.5863;-.6558,2.708,.3707;-1.5153,3.5468,.5122; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C9H13B2N4O2)] 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 0 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.9657,.5544,-.1552;-.4222,-.6499,-1.1266;-.3562,-1.5082,-.453;.1414,-.7117,-2.0616;-1.6036,.0681,-1.1368;-1.8145,.8042,-1.9148;.434,.6162,1.2094;1.0779,1.6669,-1.1062;-2.6285,-.0098,-.0909;-3.6207,.6834,-.0525;-2.3625,-.9516,.8315;-3.2432,-1.0037,1.9342;-3.2392,-.0492,2.4819;-4.2738,-1.2129,1.6113;-2.8794,-1.8086,2.5834;2.2054,-.4361,-.239;3.6815,-2.0338,.2808;4.0449,-1.5097,-.9224;4.1346,-2.8201,.8757;4.8755,-1.7507,-1.5778;2.5481,-1.3529,.6719;2.0118,-1.4317,1.5334;3.1166,-.5313,-1.2136;3.0881,.1047,-2.0063;-.3521,1.6172,1.455;-.7952,1.6733,2.4684;.3013,2.6773,-.8724;.3451,3.5224,-1.5863;-.6558,2.708,.3707;-1.5153,3.5468,.5122; chk=15_TS_COOMe_neutro.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 11 12 1 1 12 1 14 14 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_TS_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 807 A 709 A 709 1088 807 61 60 1161.4106531989 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 -0.0229750374 0.000000 2.078456 0.000000 2.467900 1.093127 0.000000 2.432393 1.093424 1.862686 0.000000 2.793103 1.382531 2.123328 2.123278 0.000000 3.299791 2.162023 3.100187 2.478956 1.091622 0.000000 1.465880 2.791574 2.810939 3.542344 3.155444 3.853828 0.000000 1.467960 2.760115 3.544759 2.729037 3.122120 3.124801 2.623141 0.000000 3.638770 2.519932 2.745815 3.471059 1.466402 2.156807 3.385436 4.192798 0.000000 4.589378 3.627914 3.952267 4.487300 2.371266 2.597117 4.247005 4.914714 1.210998 0.000000 3.784018 2.773127 2.446443 3.833672 2.343093 3.305380 3.228193 4.737950 1.344812 2.244465 0.000000 4.950580 4.177549 3.779928 5.244697 3.642562 4.486063 4.083011 5.920182 2.338123 2.633607 1.412169 0.000000 5.000028 4.617143 4.365109 5.701816 3.972950 4.699960 3.943883 5.870054 2.644637 2.665647 2.075276 1.100506 0.000000 5.804892 4.759039 4.438028 5.765016 4.040229 4.748768 5.066606 6.657309 2.655620 2.605969 2.080723 1.100089 1.784005 0.000000 5.279086 4.598359 3.959344 5.648381 4.357741 5.309901 4.329686 6.430656 3.232748 3.702393 2.017627 1.096211 1.798689 1.801140 0.000000 1.588938 2.781670 2.785183 2.767284 3.945732 4.528436 2.518561 2.538918 4.854876 5.935587 4.719919 5.893386 6.098903 6.782861 5.975359 0.000000 3.776761 4.553683 4.137373 4.445965 5.861731 6.563637 4.293207 4.732636 6.637047 7.798474 6.164818 7.193508 7.528619 8.107490 6.956918 2.236441 0.000000 3.785499 4.553637 4.426077 4.143872 5.868638 6.377457 4.701378 4.350605 6.890185 8.020433 6.666538 7.844257 8.171932 8.701069 7.766981 2.236837 1.361711 0.000000 4.742502 5.429847 4.863519 5.386875 6.731934 7.504327 5.061067 5.779704 7.387218 8.560396 6.760614 7.671465 8.039316 8.592163 7.289413 3.263102 1.085157 2.226753 0.000000 4.756404 5.429643 5.356792 4.870885 6.744011 7.169249 5.753111 5.130739 7.845470 8.968662 7.670257 8.877260 9.231752 9.704127 8.801025 3.263468 2.227089 1.085161 2.777100 0.000000 2.612645 3.542836 3.118467 3.698024 4.746354 5.511583 2.938769 3.800412 5.402143 6.536504 4.929633 5.937586 6.202361 6.887752 5.772331 1.337090 1.378795 2.192401 2.170456 3.261292 0.000000 2.808933 3.689294 3.091749 4.115849 4.738198 5.615194 2.605527 4.176307 5.117827 6.222029 4.456218 5.287606 5.512184 6.289892 5.016822 2.042055 2.172430 3.189088 2.620353 4.240507 1.017831 0.000000 2.631571 3.541814 3.686927 3.098905 4.758723 5.156679 3.792709 3.000027 5.876919 6.943677 5.863454 7.111892 7.367897 7.941231 7.211185 1.337670 2.193109 1.379768 3.261941 2.171012 2.133901 3.094742 0.000000 2.851833 3.696607 4.108208 3.058161 4.771689 4.953100 4.200790 2.700276 6.029961 7.011377 6.235203 7.539283 7.758999 8.307853 7.767671 2.048152 3.186797 2.167141 4.237387 2.611709 3.096593 4.006002 1.016650 0.000000 2.336507 3.436438 3.661790 4.246594 3.268533 3.762381 1.296199 2.933877 3.196649 3.718588 3.320972 3.931496 3.488027 4.838729 4.404109 3.691401 5.565853 5.896035 6.336845 6.918735 4.224509 3.858782 4.875449 5.109143 0.000000 3.352000 4.296478 4.341525 5.204357 4.028312 4.583324 2.052559 4.035630 3.569803 3.913835 3.467793 3.666621 2.990015 4.600586 4.059617 4.558762 6.210347 6.712264 6.857777 7.762179 4.854154 4.288852 5.806832 6.128821 1.107374 0.000000 2.337221 3.414345 4.257542 3.595112 3.241301 3.011924 2.932440 1.295615 4.051455 4.475405 4.813263 5.830051 5.587465 6.498743 6.494774 3.704028 5.911826 5.616742 6.926119 6.405330 4.865782 5.059390 4.282242 3.958564 2.639609 3.656606 0.000000 3.352932 4.267021 5.204153 4.265528 3.991397 3.487181 4.033506 2.051819 4.853293 5.112690 5.761348 6.764235 6.492575 7.347252 7.496862 4.576578 6.744472 6.280963 7.787691 6.951955 5.806998 6.087120 4.924658 4.402354 3.655873 4.599950 1.107138 0.000000 2.746638 3.683960 4.306345 4.271499 3.184300 3.192312 2.503228 2.504187 3.389796 3.615028 4.064158 4.786992 4.328145 5.477438 5.499048 4.294546 6.426849 6.446485 7.332262 7.366941 5.181390 5.060120 5.218639 5.142360 1.567697 2.343082 1.569161 2.344146 0.000000 3.944036 4.635962 5.275228 5.244358 3.850698 3.674451 3.587979 3.588551 3.775179 3.598650 4.588547 5.070932 4.447755 5.610001 5.901745 5.501884 7.629070 7.651226 8.519979 8.559991 6.367421 6.186163 6.408091 6.275470 2.442371 2.802723 2.443951 2.804504 1.209266 0.000000 C9H13B2N4O2(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 0 217.74389999999997 AuxInfo=1/0/N:17,18,25,27,16,29,1,21,23,7,8;2,12,5,9,10,11/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1OCHHHC3C3C3HHNHNHC3HC3HBH/rB:;s2;s2;s2;s5;s1;s1;s5;s9;s9;s11;s12;s12;s12;s1;;s17;s17;s18;s16s17;s21;s16s18;s23;s7;s25;s8;s27;s25s27;s29;/rC:.7334,.6276,.2031;-.1877,-.2956,-1.4153;-.0586,-1.3274,-1.078;.5261,.0743,-2.1564;-1.4739,.2096,-1.4565;-1.6994,1.1492,-1.9644;-.0224,.1003,1.3431;.7697,2.0205,-.2589;-2.6216,-.3916,-.7696;-3.7286,.0978,-.7307;-2.3245,-1.5668,-.1873;-3.3483,-2.1465,.5939;-3.6364,-1.4768,1.4182;-4.2427,-2.3538,-.0121;-2.9394,-3.0804,.9967;2.1486,-.0843,.0797;3.8164,-1.5487,.3548;4.2602,-.5672,-.4782;4.3165,-2.4333,.7354;5.2214,-.4313,-.9631;2.5163,-1.2222,.6779;1.8706,-1.6898,1.3106;3.2109,.3161,-.6278;3.1845,1.1937,-1.1403;-1.0302,.8212,1.7235;-1.6399,.4325,2.5622;-.229,2.7557,.1162;-.2427,3.805,-.2367;-1.3673,2.189,1.0355;-2.3944,2.7907,1.2487; 0.8339609 0.3200594 0.2785795 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= 800 800 800 800 800 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -769.543391899371 -769.741066773103 -0.197674873732 -769.945849514101 -0.204782740997 -769.946140069236 -0.000290555135 -769.946191926765 -0.000051857529 -769.946210528719 -0.000018601954 -769.946212036204 -0.000001507485 -769.946212661533 -0.000000625329 -769.946212919408 -0.000000257875 -769.946213064052 -0.000000144644 -769.946213131099 -0.000000067047 -769.946213150503 -0.000000019405 -769.946213153358 -0.000000002855 -769.946213153783 -0.000000000425 -769.946213153925 -0.000000000142 -769.946213153980 -0.000000000055 -769.946213154026 -0.000000000045 -769.946213154 17 0.7802 7.660766121079e+02 -4.119236544464e+03 1.421826041040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571544216 LenY= 1570892160 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. 0.7802 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 B C H H C H N N C O O C H H H C C C H H N H N H C H C H B H 11 13 1 1 13 1 14 14 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 0.03020 -0.03277 0.00481 0.00653 0.02431 -0.00611 -0.00951 -0.00896 -0.02138 0.01519 -0.00355 -0.00060 0.00050 0.00040 0.00001 -0.01712 -0.00103 -0.00082 -0.00013 -0.00016 0.00435 -0.00050 0.00416 -0.00048 -0.00298 -0.00135 -0.00286 -0.00125 0.00393 -0.00200 43.31534 -36.83470 21.50025 29.20580 27.32826 -27.29598 -3.07165 -2.89523 -24.03463 -9.20541 2.15036 -0.67889 2.24076 1.77314 0.03321 -19.24909 -1.16128 -0.91788 -0.58055 -0.72389 1.40692 -2.22459 1.34439 -2.12679 -3.34687 -6.04282 -3.21783 -5.56917 5.63712 -8.92781 15.45599 -13.14354 7.67182 10.42135 9.75140 -9.73988 -1.09604 -1.03309 -8.57615 -3.28472 0.76730 -0.24224 0.79956 0.63270 0.01185 -6.86856 -0.41437 -0.32752 -0.20715 -0.25830 0.50202 -0.79379 0.47971 -0.75889 -1.19425 -2.15623 -1.14820 -1.98722 2.01147 -3.18566 14.44844 -12.28673 7.17171 9.74201 9.11573 -9.10496 -1.02459 -0.96574 -8.01709 -3.07060 0.71728 -0.22645 0.74744 0.59146 0.01108 -6.42081 -0.38736 -0.30617 -0.19365 -0.24146 0.46930 -0.74204 0.44844 -0.70942 -1.11640 -2.01567 -1.07335 -1.85768 1.88034 -2.97800 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 -0.017057 0.043486 0.005414 0.003638 -0.201291 -0.030182 0.037175 0.016184 0.016965 -0.193001 -0.021391 -0.001308 -0.000493 -0.000126 -0.000853 -0.000199 -0.001894 -0.002471 0.000094 0.001486 -0.024359 0.000292 -0.023762 -0.000158 0.010674 -0.004122 -0.010172 -0.005858 -0.024149 0.006317 -0.029210 0.016926 -0.005033 0.000859 -0.067710 0.023666 -0.016280 -0.036943 -0.001005 -0.057988 0.000906 0.001576 0.000330 0.001603 0.001442 0.005057 -0.000652 -0.001010 0.000523 -0.000975 -0.003004 0.000378 -0.009164 0.000440 -0.021031 -0.003027 -0.033710 0.007666 -0.014711 -0.002647 0.046267 -0.060412 -0.000382 -0.004498 0.269001 0.006516 -0.020895 0.020758 -0.015960 0.250989 0.020485 -0.000268 0.000164 -0.001477 -0.000590 -0.004858 0.002546 0.003480 -0.000618 -0.000511 0.027363 -0.000670 0.032926 -0.000281 0.010357 0.007148 0.043882 -0.001808 0.038859 -0.003670 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 0.041872 -0.042455 -0.003399 -0.003664 0.088819 -0.002726 0.001739 -0.015744 -0.001689 0.100682 0.012963 0.001416 0.001668 0.001964 0.000885 -0.006219 0.000654 0.001673 -0.001174 0.000076 0.017260 0.000536 0.014625 0.000382 0.045431 0.004950 0.017332 0.004693 0.030982 -0.006466 0.074150 -0.059074 -0.000914 0.001644 0.149085 0.010490 0.024411 0.024052 -0.010886 0.162487 0.013096 0.000086 -0.001079 -0.000415 -0.000271 -0.011254 0.002512 0.003039 0.000481 -0.000864 0.027662 -0.000930 0.024050 -0.000725 0.055730 -0.002615 0.060096 0.001218 0.048959 0.000449 0.066707 -0.064778 0.002858 0.003017 0.295120 -0.008913 -0.003923 -0.010761 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4.38948 4.40174 4.40884 4.42210 4.43887 4.45235 4.47232 4.48079 4.49794 4.52980 4.53806 4.54398 4.54638 4.56744 4.59162 4.63132 4.63568 4.66246 4.67034 4.68211 4.70598 4.71511 4.73043 4.74810 4.76197 4.76711 4.77293 4.78852 4.79623 4.80881 4.82714 4.84775 4.85653 4.86299 4.87119 4.88123 4.90670 4.91593 4.93303 4.94611 4.95282 4.95940 4.97676 4.99034 5.00082 5.01333 5.02759 5.02978 5.04216 5.05809 5.06697 5.07178 5.10158 5.11022 5.12600 5.15370 5.16254 5.16596 5.17893 5.18861 5.19333 5.19767 5.23230 5.25914 5.28141 5.28793 5.30245 5.31723 5.32116 5.33301 5.33741 5.34522 5.35915 5.38543 5.39888 5.42124 5.43066 5.43678 5.44308 5.44785 5.46105 5.48831 5.50450 5.51529 5.52845 5.53039 5.54946 5.57636 5.59229 5.61140 5.62077 5.62700 5.63453 5.64718 5.66790 5.68998 5.69790 5.70427 5.71572 5.75218 5.75949 5.76489 5.77568 5.78256 5.78793 5.79625 5.82971 5.89238 5.89463 5.94790 5.95328 5.98779 6.05302 6.14304 6.17575 6.25781 6.28001 6.32349 6.32873 6.35573 6.49073 6.50252 6.50495 6.58529 6.69651 6.74074 6.85974 6.86819 6.88935 6.94338 7.01447 7.06585 7.09062 7.19999 7.30558 7.54461 7.59611 15.70715 15.92807 22.98764 23.18655 23.31354 23.43762 23.45921 23.56991 23.61638 23.69395 23.81472 32.59237 32.72484 33.03114 33.04607 44.13019 44.44786 2-A. 9.0442 -4.5958 -0.3891 10.1524 -83.8447 -96.2451 -98.8145 -0.7756 -6.9035 -6.1270 9.1234 -3.2770 -5.8464 -0.7756 -6.9035 -6.1270 176.4038 -53.3720 -9.7954 8.3126 -58.1149 -2.0373 4.9608 -8.4733 7.5722 -7.8877 -3296.5440 -1242.4670 -634.5498 54.4165 -161.8741 10.9210 -57.6253 -0.2727 -33.2211 -724.7661 -680.7354 -311.9636 -69.3624 30.1312 12.5276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-769.9462132 S2=0.780209 S2-1=0. S2A=0.75039 RMSD=8.607e-09 Dipole=3.1513314,-2.4534752,-0.0605733 Quadrupole=3.2731042,-4.1441665,0.8710622,-5.1117745,-6.1376878,-2.1728141 PG=C01 [X(C9H13B2N4O2)] 0 0.9657451712 0.5543509058 -0.1552161477 0 -0.4221564041 -0.649859774 -1.1265989085 0 -0.3562143437 -1.5082419522 -0.4529826489 0 0.1414157304 -0.7117074134 -2.0615517405 0 -1.6035864579 0.0681307999 -1.1368205841 0 -1.8145210238 0.8042124383 -1.9148493133 0 0.4339683578 0.6162492258 1.2094029417 0 1.0779229814 1.666945096 -1.1062452913 0 -2.6284515153 -0.009793844 -0.0909169632 0 -3.6206684531 0.6834216155 -0.0525233528 0 -2.3625249656 -0.951566983 0.8315064666 0 -3.2431876061 -1.0036795399 1.9342030213 0 -3.2391917297 -0.049168995 2.4819313192 0 -4.2738027467 -1.2129144136 1.6113282623 0 -2.8794080274 -1.8085836811 2.583412329 0 2.2054066843 -0.4360779283 -0.2389634551 0 3.6815192754 -2.0337798456 0.2807544419 0 4.0449010765 -1.5096886131 -0.9223822515 0 4.1345957143 -2.820089021 0.875737245 0 4.8755460512 -1.7506870239 -1.5777616249 0 2.5481483272 -1.3529418974 0.6719149472 0 2.0117976951 -1.431743477 1.5333662034 0 3.1166027329 -0.5313292839 -1.2136479887 0 3.0880785075 0.1046710714 -2.0062805112 0 -0.3521349089 1.6171715494 1.4550224464 0 -0.7951642268 1.6732524073 2.4683617083 0 0.3012791719 2.6772658 -0.8723766501 0 0.3451403494 3.522360894 -1.58627111 0 -0.6557857287 2.707957271 0.3707454567 0 -1.5152776888 3.5467626118 0.5121787532