Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 75 76 374 (5D, 7F) def2SVP 105 105 C1[X(C12H16B2N3O4)] C1[X(C12H16B2N3O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 271.76809999999995 0 2 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-1.9918,-.9723,-.5336;-.759,-2.0887,1.49;-.7937,-1.1735,.3231;.5535,-.8255,-1.8007;1.6213,-1.8741,-.0122;1.7213,-.8388,-2.5471;-.3827,-.3965,-2.1555;2.8163,-1.9209,-.7062;1.4834,-2.26,.9995;2.871,-1.3888,-1.9939;1.7193,-.399,-3.5438;3.6941,-2.3632,-.235;3.806,-1.4002,-2.5575;.5175,-1.3351,-.5601;-.6173,.0124,.8546;-.1923,1.7166,.8345;-.7093,1.9323,1.7697;1.2646,1.5656,.8922;-.9153,1.9949,-.4136;-2.2133,2.205,-.1527;1.69,1.6512,2.1661;-.4554,1.9944,-1.5306;2.0123,1.3426,-.0306;-3.0663,2.273,-1.281;-3.0386,1.3179,-1.8268;-4.0742,2.4585,-.8927;-2.7643,3.0845,-1.9587;3.0727,1.4413,2.3729;3.241,1.5343,3.4517;3.3747,.4402,2.029;3.6723,2.1869,1.8301;-1.8858,-2.4703,1.9863;-1.8477,-3.1115,2.8878;-3.1313,-1.3431,-.061;-4.0256,-1.13,-.6784;-3.2516,-2.0855,1.3174;-4.3194,-2.3643,1.8115; /usr/local/CompChem/Gaussian/g16/g16 Output=10_TS_2COOMe.log chk=10_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 13 16 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 36 35 36 37 1.4865 1.2882 1.4834 1.2891 1.5892 1.3115 1.386 1.0892 1.3417 1.3827 1.0916 1.345 1.3893 1.0895 1.3944 1.0901 1.0918 1.7565 1.09 1.4659 1.469 1.3458 1.2084 1.3405 1.2079 1.4162 1.4138 1.1004 1.0959 1.0996 1.0958 1.1007 1.1 1.1069 1.5688 1.1074 1.5702 1.2092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 15 15 15 17 17 18 16 16 21 16 16 20 19 18 20 20 20 25 25 26 21 21 21 29 29 30 2 2 33 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 16 16 16 18 18 18 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 16 17 18 19 18 19 19 21 23 23 20 22 22 24 28 25 26 27 26 27 27 29 30 31 30 31 31 33 36 36 35 36 36 34 37 37 117.5501 117.7164 123.7592 111.0045 102.689 110.7998 103.6484 101.8987 123.5435 121.1248 115.3238 124.2246 121.2228 114.5523 119.1186 119.1605 121.708 118.9799 119.5201 121.4979 119.0965 120.4831 120.4198 119.8281 119.4382 120.4548 154.8561 93.8639 98.0497 94.2664 117.2593 117.2607 122.824 110.1699 127.155 122.6152 109.9273 126.7453 123.2753 115.8312 115.9846 109.7739 106.2522 111.1635 110.2343 109.1396 110.2506 106.353 110.9591 111.1184 110.0392 110.1531 108.223 117.066 121.615 121.2878 117.0259 121.7319 121.2347 115.0632 122.55 122.3691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 15 15 17 17 19 19 15 15 17 17 18 18 16 23 16 22 19 19 19 18 18 18 2 2 33 33 1 1 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 21 21 21 32 32 32 32 34 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 20 20 24 24 24 28 28 28 36 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 33 36 4 5 4 5 4 5 16 16 16 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 17 18 19 21 23 21 23 21 23 20 22 20 22 20 22 28 28 24 24 25 26 27 29 30 31 34 37 34 37 32 37 32 37 17.621 153.1959 -98.5739 176.1654 -4.8185 -17.7456 -153.397 97.9883 -176.9758 5.0302 23.8086 -162.229 165.3083 -20.7293 -84.9368 89.0256 -70.007 160.1385 45.0124 178.8206 0.1046 -0.1141 -178.8302 173.8431 -0.057 -5.1746 -179.0747 -179.7182 -0.2329 0.4507 179.936 -174.0387 -0.1149 6.1148 -179.9614 0.4473 -179.2634 179.1294 -0.5814 -0.6101 179.1009 179.9152 -0.3738 161.3737 -80.3852 43.6378 -94.8802 82.3395 3.7136 -179.0667 164.713 -18.0673 83.2793 -94.1447 -13.293 169.283 -174.2921 8.2838 176.3296 -1.0398 -170.2722 7.259 61.4749 -179.34 -59.3752 -179.3512 -59.6942 60.7653 6.1154 -175.3794 -171.7943 6.7109 -6.2226 175.2692 172.7523 -5.7559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 395 A 374 A 637 395 1700.6519450392 37 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 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01796 0.00065 0.00126 0.00219 0.00278 0.00358 0.00620 0.00829 0.01093 0.01479 0.01546 0.01721 0.01746 0.01811 0.01903 0.02028 0.02139 0.02297 0.02446 0.02578 0.02639 0.02715 0.02793 0.03044 0.03161 0.03428 0.03870 0.04374 0.04693 0.05073 0.05225 0.05384 0.07993 0.08112 0.08209 0.08301 0.08451 0.08581 0.10757 0.11237 0.11549 0.11922 0.12174 0.12329 0.12762 0.12783 0.13201 0.13316 0.13602 0.14230 0.14946 0.15953 0.16945 0.17984 0.18749 0.18953 0.18983 0.19007 0.19177 0.19451 0.19747 0.20563 0.22005 0.22661 0.24171 0.24461 0.24697 0.25518 0.25791 0.26065 0.26587 0.28546 0.29211 0.29794 0.30824 0.32246 0.32570 0.34259 0.34382 0.34442 0.34598 0.35506 0.35554 0.36710 0.36989 0.37150 0.37194 0.37221 0.37379 0.38102 0.40011 0.40108 0.41597 0.44686 0.45581 0.47318 0.49116 0.50939 0.51488 0.53348 0.57021 0.61445 0.70539 0.89795 0.91325 8.439223972e-11 0.00000000e+00 Linear search 1 2 0.00023696 0.00000003 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 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81630 2.43213 2.81043 2.43365 3.00977 2.45150 2.61954 2.05838 2.53485 2.61313 2.06281 2.54130 2.62522 2.05884 2.63510 2.06008 2.06314 3.39000 2.05953 2.76854 2.77459 2.54310 2.28354 2.53286 2.28278 2.67636 2.67171 2.07933 2.07084 2.07789 2.07072 2.08005 2.07871 2.09210 2.96583 2.09296 2.96849 2.28517 2.05365 2.05662 2.15218 1.93001 1.80342 1.92586 1.82161 1.78552 2.15571 2.11434 2.01300 2.16783 2.11598 1.99936 2.07897 2.07975 2.12423 2.07658 2.08605 2.12052 2.07841 2.10293 2.10183 2.09229 2.08387 2.10204 2.68217 1.61790 1.70135 1.64099 2.04956 2.05017 2.14748 1.92223 2.21960 2.14040 1.91882 2.21143 2.15216 2.02149 2.02412 1.91560 1.85435 1.93991 1.92422 1.90519 1.92429 1.85622 1.93637 1.93934 1.92053 1.92279 1.88887 2.04440 2.12192 2.11636 2.04367 2.12395 2.11544 2.00799 2.13911 2.13577 0.32040 2.65425 -1.72939 3.07562 -0.08244 -0.32224 -2.65770 1.71883 -3.09009 0.08546 0.42233 -2.82584 2.86398 -0.38419 -1.48893 1.54608 -1.21250 2.80108 0.79332 3.12088 0.00189 -0.00226 -3.12125 3.03280 -0.00109 -0.09178 -3.12566 -3.13886 -0.00547 0.00711 3.14050 -3.03579 -0.00139 0.10978 -3.13900 0.00793 -3.12863 3.12632 -0.01024 -0.01027 3.12629 3.13969 -0.00693 2.81607 -1.40550 0.76030 -1.62919 1.46619 0.06357 -3.12424 2.91259 -0.27522 1.44503 -1.65537 -0.21563 2.96715 -3.06455 0.11823 3.08045 -0.01742 -2.97652 0.12556 1.07013 -3.13280 -1.03916 -3.13440 -1.04614 1.05613 0.12345 -3.04402 -2.98279 0.13293 -0.12496 3.04245 2.99950 -0.11628 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00012 0.00012 0.00012 0.00009 0.00009 0.00009 -0.00019 -0.00025 -0.00016 -0.00021 0.00020 0.00025 0.00016 0.00022 2.81630 2.43213 2.81044 2.43365 3.00976 2.45148 2.61954 2.05838 2.53485 2.61313 2.06281 2.54130 2.62522 2.05884 2.63510 2.06008 2.06314 3.39001 2.05953 2.76855 2.77459 2.54310 2.28354 2.53286 2.28279 2.67636 2.67171 2.07933 2.07084 2.07788 2.07071 2.08005 2.07871 2.09210 2.96583 2.09296 2.96849 2.28517 2.05366 2.05663 2.15219 1.93001 1.80337 1.92586 1.82161 1.78555 2.15570 2.11435 2.01300 2.16783 2.11598 1.99937 2.07897 2.07975 2.12423 2.07658 2.08605 2.12052 2.07841 2.10293 2.10183 2.09229 2.08388 2.10204 2.68227 1.61799 1.70140 1.64093 2.04956 2.05016 2.14746 1.92224 2.21959 2.14040 1.91882 2.21143 2.15217 2.02150 2.02412 1.91559 1.85435 1.93991 1.92422 1.90520 1.92430 1.85622 1.93637 1.93934 1.92054 1.92279 1.88888 2.04440 2.12192 2.11635 2.04367 2.12396 2.11544 2.00801 2.13911 2.13577 0.32033 2.65418 -1.72943 3.07558 -0.08251 -0.32216 -2.65763 1.71885 -3.09005 0.08553 0.42238 -2.82578 2.86404 -0.38411 -1.48885 1.54618 -1.21277 2.80082 0.79305 3.12089 0.00190 -0.00226 -3.12125 3.03281 -0.00109 -0.09177 -3.12567 -3.13884 -0.00546 0.00712 3.14051 -3.03582 -0.00140 0.10975 -3.13901 0.00792 -3.12864 3.12632 -0.01024 -0.01027 3.12629 3.13970 -0.00692 2.81624 -1.40531 0.76048 -1.62962 1.46576 0.06327 -3.12454 2.91219 -0.27561 1.44506 -1.65534 -0.21567 2.96712 -3.06451 0.11828 3.08043 -0.01743 -2.97650 0.12557 1.07025 -3.13268 -1.03904 -3.13432 -1.04605 1.05622 0.12325 -3.04427 -2.98295 0.13271 -0.12476 3.04271 2.99966 -0.11606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001310 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.408057e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 13 16 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 36 35 36 37 1.4903 1.287 1.4872 1.2878 1.5927 1.2973 1.3862 1.0892 1.3414 1.3828 1.0916 1.3448 1.3892 1.0895 1.3944 1.0901 1.0918 1.7939 1.0899 1.4651 1.4682 1.3458 1.2084 1.3403 1.208 1.4163 1.4138 1.1003 1.0958 1.0996 1.0958 1.1007 1.1 1.1071 1.5694 1.1075 1.5709 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 15 15 15 17 17 18 16 16 21 16 16 20 19 18 20 20 20 25 25 26 21 21 21 29 29 30 2 2 33 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 16 16 16 18 18 18 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 16 17 18 19 18 19 19 21 23 23 20 22 22 24 28 25 26 27 26 27 27 29 30 31 30 31 31 33 36 36 35 36 36 34 37 37 117.6657 117.8356 123.3108 110.5816 103.3282 110.3438 104.3704 102.3025 123.5129 121.143 115.3364 124.2078 121.2366 114.5552 119.1164 119.161 121.7095 118.9792 119.522 121.4971 119.0842 120.4892 120.4259 119.8795 119.397 120.4382 153.6769 92.6988 97.4803 94.0219 117.4314 117.4658 123.0413 110.1358 127.1739 122.6359 109.9404 126.7059 123.3099 115.8229 115.9733 109.7556 106.2461 111.1486 110.2495 109.1596 110.2539 106.3534 110.9457 111.1161 110.0384 110.1678 108.2246 117.1355 121.5769 121.2583 117.0939 121.6934 121.2059 115.0496 122.5622 122.3708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 15 15 17 17 19 19 15 15 17 17 18 18 16 23 16 22 19 19 19 18 18 18 2 2 33 33 1 1 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 21 21 21 32 32 32 32 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 20 20 24 24 24 28 28 28 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 33 36 4 5 4 5 4 5 16 16 16 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 17 18 19 21 23 21 23 21 23 20 22 20 22 20 22 28 28 24 24 25 26 27 29 30 31 34 37 34 37 32 37 32 18.3578 152.0772 -99.0867 176.2201 -4.7233 -18.463 -152.275 98.4814 -177.0489 4.8967 24.1977 -161.9088 164.0941 -22.0124 -85.3095 88.584 -69.4712 160.4898 45.4536 178.8133 0.1085 -0.1296 -178.8344 173.7664 -0.0626 -5.2584 -179.0874 -179.8433 -0.3132 0.4075 179.9375 -173.9381 -0.0795 6.2899 -179.8514 0.4542 -179.2575 179.1247 -0.5869 -0.5885 179.1233 179.8911 -0.3971 161.349 -80.5293 43.562 -93.3455 84.0067 3.6423 -179.0055 166.8788 -15.7689 82.7941 -94.8458 -12.3549 170.0052 -175.5861 6.7741 176.4969 -0.9978 -170.5418 7.1942 61.3137 -179.4964 -59.5397 -179.5881 -59.9392 60.5117 7.073 -174.4094 -170.9014 7.6161 -7.1594 174.3198 171.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0296992207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.76809999999995 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0.3562978 0.2854668 0.2441180 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= 395 395 395 395 395 MxSgAt= 37 MxSgA2= 37. 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= 395 394 395 395 395 MxSgAt= 37 MxSgA2= 37. 1 0.7685 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.51D-14 1.00D-09 XBig12= 2.73D-01 1.19D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.51D-14 1.00D-09 XBig12= 2.93D-02 3.60D-02. 108 vectors produced by pass 2 Test12= 4.51D-14 1.00D-09 XBig12= 1.17D-03 9.16D-03. 108 vectors produced by pass 3 Test12= 4.51D-14 1.00D-09 XBig12= 4.58D-05 1.31D-03. 108 vectors produced by pass 4 Test12= 4.51D-14 1.00D-09 XBig12= 8.08D-07 1.53D-04. 108 vectors produced by pass 5 Test12= 4.51D-14 1.00D-09 XBig12= 8.56D-09 1.25D-05. 108 vectors produced by pass 6 Test12= 4.51D-14 1.00D-09 XBig12= 7.88D-11 8.35D-07. 82 vectors produced by pass 7 Test12= 4.51D-14 1.00D-09 XBig12= 7.44D-13 5.71D-08. 23 vectors produced by pass 8 Test12= 4.51D-14 1.00D-09 XBig12= 7.23D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 861 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 245.038 11.188 175.201 -19.995 -26.125 208.264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.01349 -0.01010 0.06595 0.00403 0.00357 -0.00252 -0.00030 -0.00229 -0.00029 0.00283 0.00011 0.00010 -0.00022 -0.01826 0.00060 0.17021 -0.00955 -0.03919 -0.03901 -0.00158 0.00142 0.02707 0.03101 -0.00137 0.00074 0.00003 0.00048 -0.00138 0.00002 0.00076 0.00072 0.01123 -0.00114 0.00920 -0.00111 0.00459 -0.00069 -4.35909 -3.26361 94.59933 4.53497 4.00889 -2.83699 -1.36117 -2.57235 -1.28898 3.18044 0.50944 0.46163 -0.96276 -5.89954 2.70400 191.35171 -42.68380 -44.05532 -43.85369 0.95990 -0.85909 -16.40887 -18.79847 -1.53691 3.31594 0.12481 2.12746 -1.54595 0.07138 3.38465 3.21226 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-0.000001023 -0.000001835 0.000003841 0.000001710 0.000001902 0.000001520 -0.000002547 -0.000001439 0.000000209 0.000002762 -0.000000088 0.000001170 -0.000000913 -0.000002044 0.000002398 0.000000052 -0.000003538 0.000001254 -0.000000297 0.000002578 0.002518041 0.000347313 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7664 0.7661 0.7661 open 1 1 1 -980.697055164017 -980.697058771880 -0.000003607863 -980.697059028686 -0.000000256806 -980.697059040203 -0.000000011517 -980.697059049142 -0.000000008939 -980.697059049996 -0.000000000854 -980.697059050315 -0.000000000318 -980.697059050383 -0.000000000069 -980.697059050384 -0.000000000000 -980.697059050391 -0.000000000007 -980.697059050 10 0.7661 9.712942302433e+02 -5.686250082828e+03 2.034059949278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7661 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.01147 -0.00746 0.06290 0.00350 0.00301 -0.00211 -0.00026 -0.00191 -0.00024 0.00235 0.00010 0.00009 -0.00018 -0.01609 0.00285 0.16904 -0.00994 -0.04125 -0.04093 -0.00160 0.00091 0.02880 0.03270 -0.00144 0.00079 0.00003 0.00051 -0.00148 0.00002 0.00080 0.00075 0.00998 -0.00097 0.00806 -0.00095 0.00351 -0.00054 -3.70620 -2.41006 90.21521 3.93708 3.38700 -2.37381 -1.17675 -2.15253 -1.08928 2.64385 0.42843 0.38595 -0.79353 -5.20014 12.71721 190.03783 -44.42260 -46.37087 -46.01070 0.97172 -0.54873 -17.45895 -19.82550 -1.61678 3.52611 0.12716 2.28634 -1.65822 0.07048 3.58269 3.36782 11.21488 -4.31380 9.06016 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -980.6970591 0.766066 0. 0.750182 6.848E-9 9.341E-7 7.1847682,-5.9566642,-1.2281039,-7.8379358,2.2212239,4.8573965 C01 [X(C12H16B2N3O4)] 1.2322671 -0.5196769 -0.3293454 -0.000001689 -0.000000980 0.000000164 -0.000001472 -0.000002021 0.000000238 0.000002677 0.000003866 0.000002361 0.000000188 0.000000489 0.000000260 -0.000000644 -0.000000120 -0.000000196 -0.000000016 0.000000256 -0.000000223 0.000000078 0.000000414 -0.000000339 -0.000000128 -0.000000496 -0.000000324 -0.000000263 -0.000000210 -0.000000160 -0.000000106 0.000000042 -0.000000087 -0.000000127 0.000000179 -0.000000102 -0.000000289 -0.000000437 -0.000000335 -0.000000230 -0.000000199 -0.000000215 -0.000000648 -0.000000896 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Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 105 C1[X(C12H16B2N3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.76809999999995 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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: "10_TS_2COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 13 16 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 36 35 36 37 1.4903 1.287 1.4872 1.2878 1.5927 1.2973 1.3862 1.0892 1.3414 1.3828 1.0916 1.3448 1.3892 1.0895 1.3944 1.0901 1.0918 1.7939 1.0899 1.4651 1.4682 1.3458 1.2084 1.3403 1.208 1.4163 1.4138 1.1003 1.0958 1.0996 1.0958 1.1007 1.1 1.1071 1.5694 1.1075 1.5709 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 15 15 15 17 17 18 16 16 21 16 16 20 19 18 20 20 20 25 25 26 21 21 21 29 29 30 2 2 33 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 16 16 16 18 18 18 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 16 17 18 19 18 19 19 21 23 23 20 22 22 24 28 25 26 27 26 27 27 29 30 31 30 31 31 33 36 36 35 36 36 34 37 37 117.6657 117.8356 123.3108 110.5816 103.3282 110.3438 104.3704 102.3025 123.5129 121.143 115.3364 124.2078 121.2366 114.5552 119.1164 119.161 121.7095 118.9792 119.522 121.4971 119.0842 120.4892 120.4259 119.8795 119.397 120.4382 153.6769 92.6988 97.4803 94.0219 117.4314 117.4658 123.0413 110.1358 127.1739 122.6359 109.9404 126.7059 123.3099 115.8229 115.9733 109.7556 106.2461 111.1486 110.2495 109.1596 110.2539 106.3534 110.9457 111.1161 110.0384 110.1678 108.2246 117.1355 121.5769 121.2583 117.0939 121.6934 121.2059 115.0496 122.5622 122.3708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 15 15 17 17 19 19 15 15 17 17 18 18 16 23 16 22 19 19 19 18 18 18 2 2 33 33 1 1 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 21 21 21 32 32 32 32 34 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 20 20 24 24 24 28 28 28 36 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 33 36 4 5 4 5 4 5 16 16 16 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 17 18 19 21 23 21 23 21 23 20 22 20 22 20 22 28 28 24 24 25 26 27 29 30 31 34 37 34 37 32 37 32 37 18.3578 152.0772 -99.0867 176.2201 -4.7233 -18.463 -152.275 98.4814 -177.0489 4.8967 24.1977 -161.9088 164.0941 -22.0124 -85.3095 88.584 -69.4712 160.4898 45.4536 178.8133 0.1085 -0.1296 -178.8344 173.7664 -0.0626 -5.2584 -179.0874 -179.8433 -0.3132 0.4075 179.9375 -173.9381 -0.0795 6.2899 -179.8514 0.4542 -179.2575 179.1247 -0.5869 -0.5885 179.1233 179.8911 -0.3971 161.349 -80.5293 43.562 -93.3455 84.0067 3.6423 -179.0055 166.8788 -15.7689 82.7941 -94.8458 -12.3549 170.0052 -175.5861 6.7741 176.4969 -0.9978 -170.5418 7.1942 61.3137 -179.4964 -59.5397 -179.5881 -59.9392 60.5117 7.073 -174.4094 -170.9014 7.6161 -7.1594 174.3198 171.8586 -6.6621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01657 0.00076 0.00151 0.00195 0.00307 0.00359 0.00598 0.00838 0.01075 0.01478 0.01529 0.01707 0.01742 0.01752 0.01890 0.02006 0.02127 0.02300 0.02454 0.02581 0.02654 0.02732 0.02811 0.03052 0.03160 0.03453 0.04021 0.04507 0.04793 0.04992 0.05205 0.05365 0.07987 0.08150 0.08224 0.08302 0.08452 0.08631 0.10758 0.11239 0.11533 0.11933 0.12238 0.12360 0.12752 0.13174 0.13209 0.13314 0.13684 0.14221 0.14904 0.15922 0.17151 0.17961 0.18699 0.18947 0.18982 0.19015 0.19183 0.19403 0.19708 0.20546 0.21925 0.22593 0.24137 0.24296 0.24609 0.25444 0.25737 0.26063 0.26589 0.28322 0.29103 0.29676 0.30692 0.32194 0.32511 0.34251 0.34380 0.34454 0.34594 0.35508 0.35564 0.36708 0.36981 0.37163 0.37214 0.37241 0.37403 0.38111 0.40019 0.40151 0.41657 0.44809 0.45897 0.48661 0.49191 0.51122 0.51514 0.53423 0.57047 0.61980 0.71007 0.89767 0.91289 R18 R6 A27 D58 D57 1 -0.85341 0.21038 0.16636 0.14432 0.11915 D52 D7 D2 D13 D49 Angle between quadratic step and forces= 71.20 degrees. 1 2 0.00024207 0.00000003 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 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81630 2.43213 2.81043 2.43365 3.00977 2.45150 2.61954 2.05838 2.53485 2.61313 2.06281 2.54130 2.62522 2.05884 2.63510 2.06008 2.06314 3.39000 2.05953 2.76854 2.77459 2.54310 2.28354 2.53286 2.28278 2.67636 2.67171 2.07933 2.07084 2.07789 2.07072 2.08005 2.07871 2.09210 2.96583 2.09296 2.96849 2.28517 2.05365 2.05662 2.15218 1.93001 1.80342 1.92586 1.82161 1.78552 2.15571 2.11434 2.01300 2.16783 2.11598 1.99936 2.07897 2.07975 2.12423 2.07658 2.08605 2.12052 2.07841 2.10293 2.10183 2.09229 2.08387 2.10204 2.68217 1.61790 1.70135 1.64099 2.04956 2.05017 2.14748 1.92223 2.21960 2.14040 1.91882 2.21143 2.15216 2.02149 2.02412 1.91560 1.85435 1.93991 1.92422 1.90519 1.92429 1.85622 1.93637 1.93934 1.92053 1.92279 1.88887 2.04440 2.12192 2.11636 2.04367 2.12395 2.11544 2.00799 2.13911 2.13577 0.32040 2.65425 -1.72939 3.07562 -0.08244 -0.32224 -2.65770 1.71883 -3.09009 0.08546 0.42233 -2.82584 2.86398 -0.38419 -1.48893 1.54608 -1.21250 2.80108 0.79332 3.12088 0.00189 -0.00226 -3.12125 3.03280 -0.00109 -0.09178 -3.12566 -3.13886 -0.00547 0.00711 3.14050 -3.03579 -0.00139 0.10978 -3.13900 0.00793 -3.12863 3.12632 -0.01024 -0.01027 3.12629 3.13969 -0.00693 2.81607 -1.40550 0.76030 -1.62919 1.46619 0.06357 -3.12424 2.91259 -0.27522 1.44503 -1.65537 -0.21563 2.96715 -3.06455 0.11823 3.08045 -0.01742 -2.97652 0.12556 1.07013 -3.13280 -1.03916 -3.13440 -1.04614 1.05613 0.12345 -3.04402 -2.98279 0.13293 -0.12496 3.04245 2.99950 -0.11628 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00003 -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 0.00007 0.00008 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00008 -0.00007 -0.00005 -0.00004 -0.00007 0.00008 0.00006 0.00003 0.00003 0.00007 0.00006 0.00007 0.00007 0.00008 0.00008 0.00009 -0.00014 -0.00013 -0.00014 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00008 0.00009 0.00008 -0.00044 -0.00043 -0.00032 -0.00032 -0.00041 -0.00041 0.00004 0.00003 -0.00003 -0.00004 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 0.00009 0.00009 0.00009 0.00006 0.00007 0.00007 -0.00020 -0.00026 -0.00016 -0.00022 0.00020 0.00026 0.00016 0.00022 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00003 -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 0.00007 0.00008 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00008 -0.00007 -0.00005 -0.00004 -0.00007 0.00008 0.00006 0.00003 0.00003 0.00007 0.00006 0.00007 0.00007 0.00008 0.00008 0.00009 -0.00014 -0.00013 -0.00014 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00008 0.00009 0.00008 -0.00044 -0.00043 -0.00032 -0.00032 -0.00041 -0.00041 0.00004 0.00003 -0.00003 -0.00004 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 0.00009 0.00009 0.00009 0.00006 0.00007 0.00007 -0.00020 -0.00026 -0.00016 -0.00022 0.00020 0.00026 0.00016 0.00022 2.81630 2.43213 2.81044 2.43365 3.00977 2.45148 2.61954 2.05838 2.53485 2.61313 2.06281 2.54130 2.62522 2.05884 2.63510 2.06008 2.06314 3.39003 2.05953 2.76855 2.77459 2.54310 2.28354 2.53286 2.28279 2.67636 2.67172 2.07933 2.07084 2.07788 2.07071 2.08005 2.07871 2.09210 2.96583 2.09296 2.96849 2.28517 2.05366 2.05663 2.15219 1.93001 1.80338 1.92586 1.82160 1.78555 2.15570 2.11435 2.01301 2.16783 2.11598 1.99937 2.07897 2.07975 2.12423 2.07658 2.08605 2.12052 2.07841 2.10293 2.10183 2.09229 2.08387 2.10204 2.68224 1.61798 1.70139 1.64095 2.04956 2.05016 2.14746 1.92224 2.21959 2.14040 1.91882 2.21143 2.15217 2.02150 2.02411 1.91560 1.85435 1.93991 1.92422 1.90519 1.92429 1.85622 1.93637 1.93934 1.92053 1.92279 1.88888 2.04440 2.12192 2.11635 2.04367 2.12396 2.11544 2.00801 2.13911 2.13577 0.32033 2.65418 -1.72943 3.07558 -0.08251 -0.32216 -2.65764 1.71885 -3.09005 0.08554 0.42239 -2.82577 2.86406 -0.38411 -1.48885 1.54618 -1.21264 2.80095 0.79318 3.12089 0.00190 -0.00226 -3.12126 3.03282 -0.00108 -0.09176 -3.12566 -3.13885 -0.00546 0.00712 3.14051 -3.03582 -0.00140 0.10975 -3.13902 0.00792 -3.12864 3.12632 -0.01024 -0.01027 3.12629 3.13970 -0.00692 2.81615 -1.40541 0.76038 -1.62962 1.46576 0.06325 -3.12456 2.91217 -0.27563 1.44507 -1.65534 -0.21566 2.96711 -3.06450 0.11828 3.08044 -0.01743 -2.97653 0.12556 1.07021 -3.13272 -1.03907 -3.13434 -1.04607 1.05620 0.12325 -3.04428 -2.98295 0.13271 -0.12476 3.04272 2.99966 -0.11605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001489 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.366931e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 18 18 19 19 20 21 24 24 24 28 28 28 32 32 34 34 36 3 34 3 32 14 15 6 7 14 8 9 14 10 11 10 12 13 16 17 18 19 21 23 20 22 24 28 25 26 27 29 30 31 33 36 35 36 37 1.4903 1.287 1.4872 1.2878 1.5927 1.2973 1.3862 1.0892 1.3414 1.3828 1.0916 1.3448 1.3892 1.0895 1.3944 1.0901 1.0918 1.7939 1.0899 1.4651 1.4682 1.3458 1.2084 1.3403 1.208 1.4163 1.4138 1.1003 1.0958 1.0996 1.0958 1.1007 1.1 1.1071 1.5694 1.1075 1.5709 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 15 15 15 17 17 18 16 16 21 16 16 20 19 18 20 20 20 25 25 26 21 21 21 29 29 30 2 2 33 1 1 35 32 32 34 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 16 16 16 18 18 18 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 34 34 34 36 36 36 34 32 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 16 17 18 19 18 19 19 21 23 23 20 22 22 24 28 25 26 27 26 27 27 29 30 31 30 31 31 33 36 36 35 36 36 34 37 37 117.6657 117.8356 123.3108 110.5816 103.3282 110.3438 104.3704 102.3025 123.5129 121.143 115.3364 124.2078 121.2366 114.5552 119.1164 119.161 121.7095 118.9792 119.522 121.4971 119.0842 120.4892 120.4259 119.8795 119.397 120.4382 153.6769 92.6988 97.4803 94.0219 117.4314 117.4658 123.0413 110.1358 127.1739 122.6359 109.9404 126.7059 123.3099 115.8229 115.9733 109.7556 106.2461 111.1486 110.2495 109.1596 110.2539 106.3534 110.9457 111.1161 110.0384 110.1678 108.2246 117.1355 121.5769 121.2583 117.0939 121.6934 121.2059 115.0496 122.5622 122.3708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 34 34 34 3 3 32 32 32 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 15 15 17 17 19 19 15 15 17 17 18 18 16 23 16 22 19 19 19 18 18 18 2 2 33 33 1 1 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 21 21 21 32 32 32 32 34 34 34 3 3 3 34 34 3 3 3 32 32 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 20 20 24 24 24 28 28 28 36 36 36 36 36 36 36 2 14 15 35 36 1 14 15 33 36 4 5 4 5 4 5 16 16 16 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 17 18 19 21 23 21 23 21 23 20 22 20 22 20 22 28 28 24 24 25 26 27 29 30 31 34 37 34 37 32 37 32 18.3578 152.0772 -99.0867 176.2201 -4.7233 -18.463 -152.275 98.4814 -177.0489 4.8967 24.1977 -161.9088 164.0941 -22.0124 -85.3095 88.584 -69.4712 160.4898 45.4536 178.8133 0.1085 -0.1296 -178.8344 173.7664 -0.0626 -5.2584 -179.0874 -179.8433 -0.3132 0.4075 179.9375 -173.9381 -0.0795 6.2899 -179.8514 0.4542 -179.2575 179.1247 -0.5869 -0.5885 179.1233 179.8911 -0.3971 161.349 -80.5293 43.562 -93.3455 84.0067 3.6423 -179.0055 166.8788 -15.7689 82.7941 -94.8458 -12.3549 170.0052 -175.5861 6.7741 176.4969 -0.9978 -170.5418 7.1942 61.3137 -179.4964 -59.5397 -179.5881 -59.9392 60.5117 7.073 -174.4094 -170.9014 7.6161 -7.1594 174.3198 171.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 395 A 374 A 374 637 395 76 75 1700.2285674216 37 37 37 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 -0.0297231651 0.000000 2.620555 0.000000 1.490320 1.487217 0.000000 2.845078 3.759516 2.542567 0.000000 3.759947 2.821325 2.539270 2.331424 0.000000 4.223847 4.898019 3.834666 1.386200 2.739715 0.000000 2.353976 4.035969 2.633181 1.089247 3.284850 2.185253 0.000000 4.902949 4.197079 3.830524 2.741567 1.382808 2.399509 3.828273 0.000000 4.011311 2.301082 2.613421 3.280282 1.091590 3.827941 4.111817 2.191107 0.000000 5.092808 5.077471 4.344793 2.392803 2.392707 1.389208 3.405332 1.394437 3.412546 0.000000 4.809998 5.857491 4.680032 2.140169 3.828322 1.089490 2.518842 3.401571 4.915188 2.169781 0.000000 5.860568 4.781108 4.678797 3.831108 2.141541 3.400096 4.916777 1.090146 2.534092 2.172851 4.325073 0.000000 6.154001 6.137122 5.435670 3.388551 3.387792 2.158916 4.325839 2.162953 4.334376 1.091766 2.515852 2.516922 0.000000 2.535077 2.528928 1.592702 1.341384 1.344800 2.375745 2.058221 2.376831 2.054299 2.756682 3.350162 3.354714 3.848407 0.000000 2.189836 2.202823 1.297280 3.025955 3.050058 4.222164 3.053979 4.239027 3.090834 4.721646 5.006753 5.041155 5.768225 2.258346 0.000000 3.532850 3.948389 3.012114 3.740903 4.124330 4.651411 3.668151 4.974288 4.337381 5.202230 5.221659 5.744911 6.101055 3.441605 1.793911 0.000000 3.934007 4.065127 3.427942 4.681258 4.805962 5.671403 4.572141 5.777752 4.797591 6.161206 6.283757 6.468469 7.081326 4.195857 2.142431 1.089854 0.000000 4.371804 4.250849 3.474487 3.659677 3.574824 4.207859 3.969243 4.133799 3.841363 4.421747 4.856600 4.754129 5.200293 3.325301 2.459428 1.465051 2.192100 0.000000 3.163737 4.531338 3.258295 3.470493 4.650083 4.421397 3.003904 5.423025 5.093258 5.322324 4.739814 6.353098 6.201848 3.632325 2.396528 1.468249 2.195359 2.578339 0.000000 3.207471 4.834870 3.689756 4.421110 5.599756 5.521577 3.756873 6.529665 5.910125 6.494169 5.810130 7.469421 7.419152 4.487833 2.903709 2.300988 2.457142 3.688162 1.340332 0.000000 5.256450 4.531038 4.168423 4.786836 4.117489 5.303419 5.189756 4.691247 4.064535 5.257446 6.041093 5.061541 5.980381 4.184616 3.113830 2.305396 2.449391 1.345751 3.686066 4.577132 0.000000 3.486406 5.106224 3.690152 3.010116 4.655077 3.719466 2.468916 5.178641 5.326798 4.775550 3.811036 6.166688 5.552662 3.607993 3.130069 2.394838 3.312037 3.003110 1.207997 2.243676 4.292003 0.000000 4.659214 4.701579 3.797124 3.151004 3.256850 3.333660 3.633597 3.439643 3.808363 3.470677 3.915499 4.090065 4.134676 3.120255 3.103525 2.397090 3.316724 1.208398 3.022514 4.313014 2.241716 2.958175 0.000000 3.489111 5.659926 4.419211 4.792340 6.383473 5.851702 3.882931 7.247908 6.811581 7.015111 5.934658 8.264808 7.901020 5.132437 3.964716 3.611544 3.871367 4.897500 2.335820 1.416271 5.910018 2.637880 5.310355 0.000000 2.815665 5.264997 3.971397 4.179534 5.925559 5.275137 3.174748 6.780153 6.413029 6.501203 5.344534 7.832607 7.401453 4.606363 3.842836 3.917332 4.328298 5.091623 2.637250 2.066407 6.191619 2.684036 5.354704 1.100332 0.000000 4.015817 6.105323 5.027784 5.743498 7.202834 6.870911 4.831297 8.163043 7.522706 8.015781 6.986655 9.163132 8.933015 5.957539 4.580471 4.312653 4.323787 5.700109 3.228289 2.018682 6.578389 3.704142 6.245724 1.095839 1.801738 0.000000 4.360038 6.538709 5.212297 5.134249 6.904104 5.996972 4.222751 7.608386 7.443404 7.205193 5.904972 8.632260 7.989848 5.681212 4.700061 4.034742 4.412591 5.168652 2.645297 2.082926 6.248799 2.591499 5.438457 1.099569 1.792751 1.801161 0.000000 6.302995 5.284499 5.073004 5.342395 4.296012 5.551178 5.956506 4.523288 4.222735 5.166088 6.307195 4.611037 5.696181 4.745567 4.229189 3.618677 3.862632 2.340177 4.899539 5.910901 1.413809 5.294283 2.628935 7.194868 7.407293 7.925871 7.464345 0.000000 7.019847 5.733505 5.747188 6.317146 5.074781 6.587097 6.918820 5.371060 4.801518 6.144534 7.378305 5.328846 6.663894 5.594587 4.876733 4.319879 4.313536 3.233774 5.698497 6.576157 2.017915 6.225534 3.697719 7.923861 8.197360 8.562259 8.245232 1.095775 0.000000 6.089037 4.871540 4.755820 4.878287 3.503559 4.982421 5.646899 3.603807 3.418046 4.395674 5.827011 3.567696 4.909626 4.203650 4.169601 3.973009 4.357947 2.649245 5.172270 6.248219 2.079198 5.449835 2.631996 7.461761 7.513989 8.243579 7.784082 1.100716 1.799684 0.000000 6.894672 6.173562 5.772242 5.630544 4.880077 5.638325 6.224730 4.868892 5.002029 5.262435 6.247626 4.961541 5.633662 5.274137 4.907845 4.015363 4.389626 2.655543 5.118303 6.219405 2.080724 5.336750 2.629516 7.433690 7.692246 8.227086 7.544172 1.100004 1.800521 1.782951 0.000000 2.933953 1.287834 2.378858 4.789580 4.075465 6.011019 4.865549 5.439208 3.514363 6.287925 6.910706 5.999708 7.352464 3.676871 3.018106 4.717946 4.614891 5.275764 5.191736 5.174832 5.485111 5.881179 5.853533 5.884247 5.490207 6.112271 6.877731 6.342269 6.677290 6.019511 7.272041 0.000000 4.037857 2.045660 3.387397 5.734822 4.681922 6.877627 5.906606 5.998121 3.919883 6.993907 7.827994 6.395558 8.021947 4.538263 3.937726 5.567688 5.355241 6.013377 6.188685 6.165170 6.016832 6.919745 6.626019 6.927062 6.572461 7.094198 7.932614 6.752275 6.937571 6.395093 7.755466 1.107091 0.000000 1.287029 2.931181 2.378797 4.101082 4.778986 5.467747 3.576884 6.004964 4.821874 6.298794 6.036649 6.898482 7.365112 3.679253 3.007478 4.371803 4.498506 5.374191 4.038641 3.680500 6.104107 4.528774 5.818350 3.813626 3.182448 3.997581 4.826583 7.221435 7.820926 7.050924 7.899529 2.649238 3.670310 0.000000 2.044883 4.036447 3.388090 4.716865 5.730188 6.040093 3.991829 6.880490 5.866980 7.016280 6.449721 7.823449 8.047811 4.545295 3.919263 5.043211 5.169910 6.158545 4.434255 3.851711 6.974018 4.824340 6.569006 3.588033 2.870024 3.596325 4.577876 8.144293 8.773307 8.023909 8.756774 3.671136 4.623262 1.107548 0.000000 2.499674 2.497689 2.806474 5.072266 5.051885 6.412605 4.805730 6.392973 4.747612 6.988249 7.145975 7.117193 8.072494 4.273691 3.405660 4.951356 4.821257 5.853065 5.033883 4.671475 6.272121 5.719959 6.453016 5.076789 4.627141 5.113472 6.139689 7.327329 7.739902 7.127671 8.166490 1.569449 2.343504 1.570857 2.344586 0.000000 3.584163 3.584303 4.009384 6.252176 6.230709 7.596287 5.919973 7.574870 5.859630 8.186771 8.298624 8.266066 9.268067 5.481441 4.505678 5.930532 5.656464 6.919685 5.982576 5.417583 7.257365 6.725519 7.592305 5.708985 5.319203 5.525100 6.801524 8.345932 8.673420 8.196476 9.213691 2.443031 2.798746 2.442120 2.795447 1.209259 0.000000 C12H16B2N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-1.9981,-.9467,-.54;-.7749,-2.1206,1.4582;-.8015,-1.1613,.3221;.5473,-.7948,-1.8018;1.6092,-1.8768,-.0306;1.714,-.8063,-2.5504;-.3859,-.3537,-2.1495;2.8032,-1.9225,-.7267;1.4694,-2.2778,.975;2.8603,-1.3726,-2.0069;1.7139,-.3523,-3.5407;3.6782,-2.3783,-.2631;3.7944,-1.383,-2.5719;.5089,-1.3217,-.5688;-.6196,-.002,.8751;-.1723,1.7351,.8582;-.684,1.9291,1.8007;1.2813,1.5583,.9033;-.9062,2.0184,-.3815;-2.2021,2.225,-.1085;1.7135,1.5972,2.1772;-.4546,2.0278,-1.5019;2.0213,1.3539,-.03;-3.0639,2.3032,-1.2297;-3.0372,1.3544,-1.7862;-4.0693,2.4814,-.8317;-2.7691,3.1233,-1.9002;3.0941,1.3616,2.3701;3.2694,1.422,3.4501;3.3794,.3662,1.9968;3.7016,2.1132,1.8447;-1.9027,-2.52,1.9346;-1.8699,-3.1944,2.812;-3.1385,-1.3343,-.0866;-4.0295,-1.1125,-.7061;-3.2657,-2.1085,1.2743;-4.3361,-2.3901,1.7613; 0.3562978 0.2854668 0.2441180 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= 395 394 395 395 395 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -980.697059050411 -980.697059050 1 0.7661 9.712942295663e+02 -5.686250089975e+03 2.034059957102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7661 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.51D-14 1.00D-09 XBig12= 2.29D+02 4.78D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.51D-14 1.00D-09 XBig12= 2.97D+01 6.37D-01. 111 vectors produced by pass 2 Test12= 4.51D-14 1.00D-09 XBig12= 1.10D+00 1.78D-01. 111 vectors produced by pass 3 Test12= 4.51D-14 1.00D-09 XBig12= 2.36D-02 2.31D-02. 111 vectors produced by pass 4 Test12= 4.51D-14 1.00D-09 XBig12= 3.96D-04 2.30D-03. 111 vectors produced by pass 5 Test12= 4.51D-14 1.00D-09 XBig12= 5.20D-06 1.61D-04. 111 vectors produced by pass 6 Test12= 4.51D-14 1.00D-09 XBig12= 5.17D-08 1.45D-05. 82 vectors produced by pass 7 Test12= 4.51D-14 1.00D-09 XBig12= 4.72D-10 1.52D-06. 22 vectors produced by pass 8 Test12= 4.51D-14 1.00D-09 XBig12= 4.25D-12 1.53D-07. 3 vectors produced by pass 9 Test12= 4.51D-14 1.00D-09 XBig12= 3.99D-14 1.38D-08. 2 vectors produced by pass 10 Test12= 4.51D-14 1.00D-09 XBig12= 4.18D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 886 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.195 19.082 173.142 -13.866 -23.519 171.759 243.348 9.778 173.228 -19.447 -26.400 206.826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.01147 -0.00746 0.06290 0.00350 0.00301 -0.00211 -0.00026 -0.00191 -0.00024 0.00235 0.00010 0.00009 -0.00018 -0.01609 0.00285 0.16904 -0.00994 -0.04125 -0.04093 -0.00160 0.00091 0.02880 0.03270 -0.00144 0.00079 0.00003 0.00051 -0.00148 0.00002 0.00080 0.00075 0.00998 -0.00097 0.00806 -0.00095 0.00351 -0.00054 -3.70609 -2.40998 90.21510 3.93697 3.38687 -2.37369 -1.17672 -2.15242 -1.08924 2.64373 0.42840 0.38592 -0.79350 -5.20007 12.71751 190.03789 -44.42261 -46.37095 -46.01074 0.97173 -0.54869 -17.45898 -19.82559 -1.61678 3.52611 0.12716 2.28634 -1.65821 0.07048 3.58268 3.36782 11.21473 -4.31375 9.05993 -4.24280 5.03844 -2.40160 -1.32243 -0.85994 32.19099 1.40481 1.20852 -0.84699 -0.41988 -0.76804 -0.38867 0.94335 0.15286 0.13771 -0.28314 -1.85552 4.53792 67.81024 -15.85109 -16.54631 -16.41777 0.34674 -0.19579 -6.22980 -7.07426 -0.57691 1.25820 0.04537 0.81582 -0.59169 0.02515 1.27839 1.20172 4.00169 -1.53925 3.23281 -1.51394 1.79784 -0.85695 -1.23622 -0.80388 30.09252 1.31323 1.12974 -0.79178 -0.39251 -0.71797 -0.36333 0.88185 0.14290 0.12873 -0.26468 -1.73456 4.24210 63.38982 -14.81779 -15.46768 -15.34753 0.32413 -0.18302 -5.82369 -6.61310 -0.53930 1.17618 0.04242 0.76264 -0.55312 0.02351 1.19505 1.12338 3.74083 -1.43891 3.02207 -1.41525 1.68064 -0.80109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.046741 0.044231 -0.054352 -0.009451 -0.006308 0.002525 -0.002475 0.003124 -0.000693 -0.004613 -0.000145 0.000356 0.000651 -0.000382 -0.033822 -0.329885 -0.023485 0.021580 0.002342 -0.029969 -0.035241 -0.155406 -0.165949 0.001667 0.001463 0.001994 0.000929 0.001136 0.000951 0.001945 0.002754 -0.040632 -0.005565 -0.029315 0.000997 -0.013599 0.002683 -0.050360 -0.074937 0.084216 0.014107 0.013590 -0.005228 0.000256 -0.004197 0.001871 0.008127 -0.000698 0.000239 -0.000347 -0.004573 0.066749 0.704721 -0.004375 -0.022797 -0.022515 0.069206 0.076298 0.315194 0.350379 -0.000135 -0.001624 -0.000905 -0.001008 -0.000613 -0.001403 -0.001269 -0.001899 0.029796 0.003102 0.034652 -0.001312 0.019576 -0.001145 0.003619 0.030706 -0.029864 -0.004656 -0.007282 0.002703 0.002219 0.001074 -0.001178 -0.003514 0.000843 -0.000596 -0.000304 0.004956 -0.032927 -0.374836 0.027860 0.001217 0.020173 -0.039237 -0.041057 -0.159788 -0.184430 -0.001532 0.000160 -0.001090 0.000079 -0.000523 0.000452 -0.000676 -0.000855 0.010836 0.002463 -0.005336 0.000315 -0.005977 -0.001538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.009927 0.002117 0.025658 0.003820 0.003838 -0.003414 0.000003 -0.003812 -0.002124 0.003444 -0.000495 -0.000935 -0.000424 -0.007287 0.024937 0.229429 -0.000974 -0.009589 -0.007390 0.010151 0.009863 0.083274 0.108337 -0.000578 0.000429 -0.000820 -0.001459 -0.000534 -0.000115 -0.001475 0.000915 -0.010775 -0.001146 -0.015629 -0.001175 0.000781 0.001408 -0.009810 -0.009920 0.009668 0.000301 0.001138 -0.002391 0.000991 -0.001957 0.000404 0.000649 -0.001048 -0.000585 -0.001433 0.000794 0.003162 0.001709 -0.040874 -0.003942 0.005265 0.005809 0.005682 0.006132 -0.011008 0.001799 0.002279 0.001242 0.001894 0.002590 0.002128 0.001891 0.001633 -0.008288 0.001118 -0.007009 0.005074 0.000230 -0.002775 -0.047332 -0.059205 0.067593 0.010807 0.008276 -0.002164 0.002524 -0.002943 -0.000866 0.007603 0.001029 0.000162 0.000868 -0.004885 0.019313 0.019658 0.017499 0.003740 -0.007981 -0.003176 -0.015389 0.047893 -0.040768 -0.000495 -0.000006 -0.000471 -0.001375 -0.000521 -0.000078 -0.000573 0.000342 0.055092 -0.004000 0.044180 0.000435 0.016314 0.000173 0.1067 0.858 0.5024 0.1907 -0.5135 0.8366 0.9758 0.0066 -0.2184 -0.0793 0.0304 0.0489 -3.059 1.174 1.885 -1.091 0.419 0.673 -1.02 0.392 0.629 1 N 14 0.0146 0.9121 0.4096 0.8794 -0.2067 0.4288 -0.4758 -0.3539 0.8052 -0.1015 0.0389 0.0626 -3.914 1.5 2.414 -1.397 0.535 0.861 -1.306 0.5 0.805 2 N 14 0.4712 -0.436 0.7667 0.8683 0.0765 -0.4901 0.155 0.8967 0.4147 -0.0624 -0.0575 0.1199 -10.677 -9.853 20.53 -3.81 -3.516 7.326 -3.562 -3.287 6.848 3 B 11 0.7429 -0.3562 0.5668 -0.6579 -0.232 0.7165 0.1237 0.9051 0.4067 -0.0111 -0.0084 0.0195 -1.483 -1.131 2.615 -0.529 -0.404 0.933 -0.495 -0.377 0.872 4 C 13 0.0575 -0.3366 0.9399 0.9841 -0.1393 -0.1101 0.168 0.9313 0.3232 -0.0102 -0.007 0.0172 -1.366 -0.936 2.302 -0.487 -0.334 0.821 -0.456 -0.312 0.768 5 C 13 0.3734 0.8847 0.2792 0.5427 -0.4524 0.7077 0.7523 -0.1127 -0.6491 -0.0074 0.0023 0.0051 -0.987 0.302 0.684 -0.352 0.108 0.244 -0.329 0.101 0.228 6 C 13 0.9173 0.2528 -0.3078 -0.3779 0.7963 -0.4724 0.1257 0.5496 0.8259 -0.0028 -0.0012 0.004 -1.497 -0.663 2.16 -0.534 -0.237 0.771 -0.499 -0.221 0.721 7 H 1 0.3807 0.8405 0.3856 0.075 -0.4436 0.8931 0.9217 -0.3111 -0.2319 -0.0073 0.0024 0.0049 -0.976 0.318 0.658 -0.348 0.114 0.235 -0.326 0.106 0.219 8 C 13 0.8498 0.5095 0.1353 -0.2221 0.1131 0.9684 -0.4781 0.853 -0.2093 -0.0019 -0.0014 0.0033 -1.015 -0.732 1.747 -0.362 -0.261 0.623 -0.338 -0.244 0.583 9 H 1 0.3603 -0.468 0.8069 0.9125 -0.0026 -0.409 0.1935 0.8837 0.4261 -0.0076 -0.0049 0.0125 -1.024 -0.659 1.684 -0.366 -0.235 0.601 -0.342 -0.22 0.562 10 C 13 -0.0484 0.8833 -0.4663 0.8773 0.2608 0.403 -0.4776 0.3896 0.7875 -0.0012 -8.0E-4 0.002 -0.648 -0.413 1.061 -0.231 -0.147 0.378 -0.216 -0.138 0.354 11 H 1 0.5708 0.3419 0.7466 0.3809 0.6952 -0.6096 0.7274 -0.6323 -0.2666 -0.001 -4.0E-4 0.0014 -0.517 -0.221 0.738 -0.184 -0.079 0.263 -0.172 -0.074 0.246 12 H 1 0.4369 -0.4201 0.7954 0.5236 0.8378 0.1549 0.7315 -0.3488 -0.5859 -0.0015 -5.0E-4 0.002 -0.827 -0.241 1.068 -0.295 -0.086 0.381 -0.276 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -980.6970591 0.766066 0. 0.750182 2.497E-9 9.398E-7 0.2830979 0.3037177 -980.3933413 -980.3923971 -980.4660771 7.1847601,-5.95666,-1.2281001,-7.8379392,2.2212313,4.8573972 C01 [X(C12H16B2N3O4)] 1.232268 -0.5196762 -0.3293463 -0.4416651 0.4133469 -0.1156516 0.0388054 -0.4401679 -0.0296615 0.1377022 0.1123245 -0.5460877 -0.4387613 0.0988815 0.1481034 0.2802382 -0.3372782 0.1199979 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0.599722 -0.1893497 0.2315848 -0.0757747 0.2904684 -0.0480663 0.328221 -0.184666 0.4592725 0.0085476 0.0328905 0.0064688 -0.0322224 -0.0101363 -0.0748598 -0.0560873 -0.014835 0.0200684 -0.0946956 0.0583888 0.000061 0.0152555 0.0699529 0.0022044 0.0602998 -0.0122636 0.029052 0.0170666 -0.0512942 0.0237744 0.0077888 -0.0370483 0.0777546 -0.0736947 0.0917459 -0.0157238 0.8450693 0.1152678 0.3067553 -0.0479347 0.2680066 -0.0078952 0.18739 0.0408696 0.3638732 0.0173497 -0.0073328 -0.0167461 -0.0004069 0.0804228 -0.016057 -0.0836356 -0.0277149 -0.098606 -0.0499283 -0.0247715 -0.0558581 0.0635453 -0.0812776 -0.0109299 0.027437 -0.062104 0.043785 -0.0677395 -0.0470378 -0.0555582 -0.0534759 -0.0175243 0.0371037 0.0602851 0.0735574 0.0309163 -0.6181482 -0.3679377 0.0702219 0.0360762 0.153411 -0.2961684 -0.0547448 -0.2660403 0.2662286 0.0326701 0.0200658 -0.0298226 -0.01302 -0.0483211 0.1622571 0.0607994 0.2011105 -0.1712489 0.0692951 -0.2693687 0.3160742 -0.2334213 -0.2342259 0.0651819 0.5785755 0.3119732 -0.0709106 -0.1888676 0.0022814 -0.098686 0.0907401 0.0690053 0.0410965 -0.1735313 0.0250655 -0.0587535 0.9743098 0.3316461 -0.2652972 0.1260526 0.4271709 -0.0309509 -0.3198709 -0.1505297 0.4634634 -0.3711629 -0.1252243 0.1297264 -0.1059839 -0.2024655 -0.0002055 0.1223003 0.0044603 -0.1459312 239.0416131|19.2349423|172.5127742|-13.9542107|-23.569337|172.5412281 -0.000001677 -0.000000998 0.000000201 -0.000001535 -0.000001986 0.000000205 0.000002711 0.000003868 0.000002380 0.000000150 0.000000468 0.000000328 -0.000000721 -0.000000094 -0.000000212 -0.000000060 0.000000255 -0.000000196 0.000000141 0.000000383 -0.000000318 -0.000000148 -0.000000492 -0.000000315 -0.000000260 -0.000000200 -0.000000185 -0.000000129 0.000000048 -0.000000082 -0.000000122 0.000000175 -0.000000096 -0.000000277 -0.000000440 -0.000000332 -0.000000211 -0.000000198 -0.000000224 -0.000000582 -0.000000874 -0.000000645 -0.000002604 -0.000003067 -0.000002977 0.000000312 -0.000002280 0.000000353 0.000000362 0.000000278 0.000000003 -0.000000847 0.000000565 -0.000000213 0.000001255 0.000002273 0.000001658 -0.000000139 0.000000358 0.000000253 0.000000785 0.000000617 0.000000346 0.000000740 -0.000000535 -0.000000181 0.000000290 -0.000000819 0.000000075 0.000000427 0.000000622 0.000000376 -0.000000148 0.000000830 0.000000086 0.000000273 0.000000737 0.000000349 0.000000386 0.000000443 0.000000343 0.000000176 -0.000000785 0.000000265 0.000000271 -0.000000860 0.000000034 0.000000055 -0.000000687 -0.000000142 0.000000249 -0.000000573 0.000000112 0.000001443 0.000000527 -0.000000042 -0.000000321 0.000000349 0.000000007 0.000000507 0.000000928 -0.000000655 -0.000000224 0.000001079 0.000000221 -0.000000390 0.000000597 -0.000000076 -0.000000140 -0.000000510 -0.000000702 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-1.9918,-.9628,-.5269;-.7661,-2.0945,1.4941;-.7957,-1.1556,.341;.5552,-.8196,-1.7865;1.6194,-1.8643,.0055;1.7234,-.8381,-2.5326;-.3797,-.3897,-2.1437;2.815,-1.9159,-.6875;1.4799,-2.2482,1.0178;2.8716,-1.3884,-1.9771;1.7227,-.4017,-3.5309;3.6915,-2.3587,-.2143;3.8068,-1.4038,-2.5402;.5173,-1.3247,-.5445;-.6211,.0142,.8738;-.183,1.7532,.8269;-.6975,1.961,1.765;1.2714,1.5849,.8778;-.9161,2.0105,-.4189;-2.2136,2.215,-.152;1.7009,1.6487,2.1516;-.4624,2.0024,-1.5385;2.0143,1.368,-.0503;-3.0736,2.2687,-1.2759;-3.0408,1.3103,-1.8155;-4.0807,2.4484,-.883;-2.7819,3.0783,-1.9603;3.0824,1.424,2.3512;3.2553,1.5045,3.4302;3.3737,.4237,1.996;3.6869,2.1695,1.8136;-1.8928,-2.4914,1.9754;-1.858,-3.15,2.8647;-3.131,-1.3484,-.0687;-4.0219,-1.1424,-.6937;-3.2567,-2.099,1.3054;-4.3265,-2.3778,1.7954; Gaussian 16 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C12H16B2N3O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-1.9918,-.9628,-.5269;-.7661,-2.0945,1.4941;-.7957,-1.1556,.341;.5552,-.8196,-1.7865;1.6194,-1.8643,.0055;1.7234,-.8381,-2.5326;-.3797,-.3897,-2.1437;2.815,-1.9159,-.6875;1.4799,-2.2482,1.0178;2.8716,-1.3884,-1.9771;1.7227,-.4017,-3.5309;3.6915,-2.3587,-.2143;3.8068,-1.4038,-2.5402;.5173,-1.3247,-.5445;-.6211,.0142,.8738;-.183,1.7532,.8269;-.6975,1.961,1.765;1.2714,1.5849,.8778;-.9161,2.0105,-.4189;-2.2136,2.215,-.152;1.7009,1.6487,2.1516;-.4624,2.0024,-1.5385;2.0143,1.368,-.0503;-3.0736,2.2687,-1.2759;-3.0408,1.3103,-1.8155;-4.0807,2.4484,-.883;-2.7819,3.0783,-1.9603;3.0824,1.424,2.3512;3.2553,1.5045,3.4302;3.3737,.4237,1.996;3.6869,2.1695,1.8136;-1.8928,-2.4914,1.9754;-1.858,-3.15,2.8647;-3.131,-1.3484,-.0687;-4.0219,-1.1424,-.6937;-3.2567,-2.099,1.3054;-4.3265,-2.3778,1.7954; chk=10_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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: "10_TS_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 996 A 875 A 875 1343 996 76 75 1700.2285674216 37 37 37 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 -0.0297231651 0.000000 2.620555 0.000000 1.490320 1.487217 0.000000 2.845078 3.759516 2.542567 0.000000 3.759947 2.821325 2.539270 2.331424 0.000000 4.223847 4.898019 3.834666 1.386200 2.739715 0.000000 2.353976 4.035969 2.633181 1.089247 3.284850 2.185253 0.000000 4.902949 4.197079 3.830524 2.741567 1.382808 2.399509 3.828273 0.000000 4.011311 2.301082 2.613421 3.280282 1.091590 3.827941 4.111817 2.191107 0.000000 5.092808 5.077471 4.344793 2.392803 2.392707 1.389208 3.405332 1.394437 3.412546 0.000000 4.809998 5.857491 4.680032 2.140169 3.828322 1.089490 2.518842 3.401571 4.915188 2.169781 0.000000 5.860568 4.781108 4.678797 3.831108 2.141541 3.400096 4.916777 1.090146 2.534092 2.172851 4.325073 0.000000 6.154001 6.137122 5.435670 3.388551 3.387792 2.158916 4.325839 2.162953 4.334376 1.091766 2.515852 2.516922 0.000000 2.535077 2.528928 1.592702 1.341384 1.344800 2.375745 2.058221 2.376831 2.054299 2.756682 3.350162 3.354714 3.848407 0.000000 2.189836 2.202823 1.297280 3.025955 3.050058 4.222164 3.053979 4.239027 3.090834 4.721646 5.006753 5.041155 5.768225 2.258346 0.000000 3.532850 3.948389 3.012114 3.740903 4.124330 4.651411 3.668151 4.974288 4.337381 5.202230 5.221659 5.744911 6.101055 3.441605 1.793911 0.000000 3.934007 4.065127 3.427942 4.681258 4.805962 5.671403 4.572141 5.777752 4.797591 6.161206 6.283757 6.468469 7.081326 4.195857 2.142431 1.089854 0.000000 4.371804 4.250849 3.474487 3.659677 3.574824 4.207859 3.969243 4.133799 3.841363 4.421747 4.856600 4.754129 5.200293 3.325301 2.459428 1.465051 2.192100 0.000000 3.163737 4.531338 3.258295 3.470493 4.650083 4.421397 3.003904 5.423025 5.093258 5.322324 4.739814 6.353098 6.201848 3.632325 2.396528 1.468249 2.195359 2.578339 0.000000 3.207471 4.834870 3.689756 4.421110 5.599756 5.521577 3.756873 6.529665 5.910125 6.494169 5.810130 7.469421 7.419152 4.487833 2.903709 2.300988 2.457142 3.688162 1.340332 0.000000 5.256450 4.531038 4.168423 4.786836 4.117489 5.303419 5.189756 4.691247 4.064535 5.257446 6.041093 5.061541 5.980381 4.184616 3.113830 2.305396 2.449391 1.345751 3.686066 4.577132 0.000000 3.486406 5.106224 3.690152 3.010116 4.655077 3.719466 2.468916 5.178641 5.326798 4.775550 3.811036 6.166688 5.552662 3.607993 3.130069 2.394838 3.312037 3.003110 1.207997 2.243676 4.292003 0.000000 4.659214 4.701579 3.797124 3.151004 3.256850 3.333660 3.633597 3.439643 3.808363 3.470677 3.915499 4.090065 4.134676 3.120255 3.103525 2.397090 3.316724 1.208398 3.022514 4.313014 2.241716 2.958175 0.000000 3.489111 5.659926 4.419211 4.792340 6.383473 5.851702 3.882931 7.247908 6.811581 7.015111 5.934658 8.264808 7.901020 5.132437 3.964716 3.611544 3.871367 4.897500 2.335820 1.416271 5.910018 2.637880 5.310355 0.000000 2.815665 5.264997 3.971397 4.179534 5.925559 5.275137 3.174748 6.780153 6.413029 6.501203 5.344534 7.832607 7.401453 4.606363 3.842836 3.917332 4.328298 5.091623 2.637250 2.066407 6.191619 2.684036 5.354704 1.100332 0.000000 4.015817 6.105323 5.027784 5.743498 7.202834 6.870911 4.831297 8.163043 7.522706 8.015781 6.986655 9.163132 8.933015 5.957539 4.580471 4.312653 4.323787 5.700109 3.228289 2.018682 6.578389 3.704142 6.245724 1.095839 1.801738 0.000000 4.360038 6.538709 5.212297 5.134249 6.904104 5.996972 4.222751 7.608386 7.443404 7.205193 5.904972 8.632260 7.989848 5.681212 4.700061 4.034742 4.412591 5.168652 2.645297 2.082926 6.248799 2.591499 5.438457 1.099569 1.792751 1.801161 0.000000 6.302995 5.284499 5.073004 5.342395 4.296012 5.551178 5.956506 4.523288 4.222735 5.166088 6.307195 4.611037 5.696181 4.745567 4.229189 3.618677 3.862632 2.340177 4.899539 5.910901 1.413809 5.294283 2.628935 7.194868 7.407293 7.925871 7.464345 0.000000 7.019847 5.733505 5.747188 6.317146 5.074781 6.587097 6.918820 5.371060 4.801518 6.144534 7.378305 5.328846 6.663894 5.594587 4.876733 4.319879 4.313536 3.233774 5.698497 6.576157 2.017915 6.225534 3.697719 7.923861 8.197360 8.562259 8.245232 1.095775 0.000000 6.089037 4.871540 4.755820 4.878287 3.503559 4.982421 5.646899 3.603807 3.418046 4.395674 5.827011 3.567696 4.909626 4.203650 4.169601 3.973009 4.357947 2.649245 5.172270 6.248219 2.079198 5.449835 2.631996 7.461761 7.513989 8.243579 7.784082 1.100716 1.799684 0.000000 6.894672 6.173562 5.772242 5.630544 4.880077 5.638325 6.224730 4.868892 5.002029 5.262435 6.247626 4.961541 5.633662 5.274137 4.907845 4.015363 4.389626 2.655543 5.118303 6.219405 2.080724 5.336750 2.629516 7.433690 7.692246 8.227086 7.544172 1.100004 1.800521 1.782951 0.000000 2.933953 1.287834 2.378858 4.789580 4.075465 6.011019 4.865549 5.439208 3.514363 6.287925 6.910706 5.999708 7.352464 3.676871 3.018106 4.717946 4.614891 5.275764 5.191736 5.174832 5.485111 5.881179 5.853533 5.884247 5.490207 6.112271 6.877731 6.342269 6.677290 6.019511 7.272041 0.000000 4.037857 2.045660 3.387397 5.734822 4.681922 6.877627 5.906606 5.998121 3.919883 6.993907 7.827994 6.395558 8.021947 4.538263 3.937726 5.567688 5.355241 6.013377 6.188685 6.165170 6.016832 6.919745 6.626019 6.927062 6.572461 7.094198 7.932614 6.752275 6.937571 6.395093 7.755466 1.107091 0.000000 1.287029 2.931181 2.378797 4.101082 4.778986 5.467747 3.576884 6.004964 4.821874 6.298794 6.036649 6.898482 7.365112 3.679253 3.007478 4.371803 4.498506 5.374191 4.038641 3.680500 6.104107 4.528774 5.818350 3.813626 3.182448 3.997581 4.826583 7.221435 7.820926 7.050924 7.899529 2.649238 3.670310 0.000000 2.044883 4.036447 3.388090 4.716865 5.730188 6.040093 3.991829 6.880490 5.866980 7.016280 6.449721 7.823449 8.047811 4.545295 3.919263 5.043211 5.169910 6.158545 4.434255 3.851711 6.974018 4.824340 6.569006 3.588033 2.870024 3.596325 4.577876 8.144293 8.773307 8.023909 8.756774 3.671136 4.623262 1.107548 0.000000 2.499674 2.497689 2.806474 5.072266 5.051885 6.412605 4.805730 6.392973 4.747612 6.988249 7.145975 7.117193 8.072494 4.273691 3.405660 4.951356 4.821257 5.853065 5.033883 4.671475 6.272121 5.719959 6.453016 5.076789 4.627141 5.113472 6.139689 7.327329 7.739902 7.127671 8.166490 1.569449 2.343504 1.570857 2.344586 0.000000 3.584163 3.584303 4.009384 6.252176 6.230709 7.596287 5.919973 7.574870 5.859630 8.186771 8.298624 8.266066 9.268067 5.481441 4.505678 5.930532 5.656464 6.919685 5.982576 5.417583 7.257365 6.725519 7.592305 5.708985 5.319203 5.525100 6.801524 8.345932 8.673420 8.196476 9.213691 2.443031 2.798746 2.442120 2.795447 1.209259 0.000000 C12H16B2N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.76809999999995 AuxInfo=1/0/N:10,6,8,4,5,32,34,36,3,2,1,14;24,28,16,19,18,22,23,20,21/E:(2,3)(4,5)(6,7)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:37nN2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s16;s16;s19;s18;s19;s18;s20;s24;s24;s24;s21;s28;s28;s28;s2;s32;s1;s34;s32s34;s36;/rC:-1.9981,-.9467,-.54;-.7749,-2.1206,1.4582;-.8015,-1.1613,.3221;.5473,-.7948,-1.8018;1.6092,-1.8768,-.0306;1.714,-.8063,-2.5504;-.3859,-.3537,-2.1495;2.8032,-1.9225,-.7267;1.4694,-2.2778,.975;2.8603,-1.3726,-2.0069;1.7139,-.3523,-3.5407;3.6782,-2.3783,-.2631;3.7944,-1.383,-2.5719;.5089,-1.3217,-.5688;-.6196,-.002,.8751;-.1723,1.7351,.8582;-.684,1.9291,1.8007;1.2813,1.5583,.9033;-.9062,2.0184,-.3815;-2.2021,2.225,-.1085;1.7135,1.5972,2.1772;-.4546,2.0278,-1.5019;2.0213,1.3539,-.03;-3.0639,2.3032,-1.2297;-3.0372,1.3544,-1.7862;-4.0693,2.4814,-.8317;-2.7691,3.1233,-1.9002;3.0941,1.3616,2.3701;3.2694,1.422,3.4501;3.3794,.3662,1.9968;3.7016,2.1132,1.8447;-1.9027,-2.52,1.9346;-1.8699,-3.1944,2.812;-3.1385,-1.3343,-.0866;-4.0295,-1.1125,-.7061;-3.2657,-2.1085,1.2743;-4.3361,-2.3901,1.7613; 0.3562978 0.2854668 0.2441180 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= 987 986 987 987 987 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -981.273408037321 -981.522386200394 -0.248978163073 -981.779649065068 -0.257262864674 -981.779945546083 -0.000296481016 -981.779995312767 -0.000049766683 -981.780022673928 -0.000027361161 -981.780023750393 -0.000001076466 -981.780024115825 -0.000000365431 -981.780024229980 -0.000000114155 -981.780024287766 -0.000000057787 -981.780024307814 -0.000000020048 -981.780024315229 -0.000000007415 -981.780024317391 -0.000000002162 -981.780024318088 -0.000000000697 -981.780024318600 -0.000000000511 -981.780024318806 -0.000000000206 -981.780024318887 -0.000000000082 -981.780024319 17 0.7658 9.769733201017e+02 -5.693867849507e+03 2.034915660830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570858674 LenY= 1569865662 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. 0.7658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 11 1 -0.00261 0.00153 0.04184 0.00138 0.00111 -0.00106 -0.00024 -0.00093 -0.00023 0.00091 0.00009 0.00008 -0.00017 -0.01053 0.00496 0.08030 -0.00989 -0.02993 -0.02944 -0.00410 -0.00221 0.00861 0.00994 -0.00108 0.00087 0.00002 0.00057 -0.00112 0.00001 0.00088 0.00081 0.00220 -0.00090 0.00158 -0.00092 -0.00037 -0.00056 -0.84246 0.49404 60.01674 1.54711 1.24555 -1.18874 -1.09275 -1.04409 -1.03804 1.02756 0.40583 0.35448 -0.76809 -3.40300 22.16314 90.27811 -44.19251 -33.64663 -33.10172 2.48414 1.34072 -5.21915 -6.02742 -1.21967 3.89216 0.07272 2.53982 -1.25968 0.03817 3.93392 3.64277 2.47184 -4.00089 1.77907 -4.12049 -0.53415 -2.51731 -0.30061 0.17629 21.41547 0.55205 0.44444 -0.42417 -0.38992 -0.37256 -0.37040 0.36666 0.14481 0.12649 -0.27407 -1.21427 7.90836 32.21347 -15.76899 -12.00595 -11.81152 0.88640 0.47840 -1.86232 -2.15073 -0.43521 1.38882 0.02595 0.90627 -0.44948 0.01362 1.40372 1.29983 0.88201 -1.42762 0.63482 -1.47029 -0.19060 -0.89824 -0.28101 0.16479 20.01943 0.51606 0.41547 -0.39652 -0.36450 -0.34827 -0.34625 0.34276 0.13537 0.11824 -0.25621 -1.13512 7.39283 30.11353 -14.74103 -11.22331 -11.04155 0.82862 0.44722 -1.74092 -2.01053 -0.40684 1.29828 0.02426 0.84719 -0.42018 0.01273 1.31221 1.21510 0.82452 -1.33455 0.59343 -1.37445 -0.17817 -0.83968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.049659 0.044841 -0.057525 -0.009522 -0.006247 0.002503 -0.002492 0.003156 -0.000646 -0.004759 -0.000149 0.000380 0.000634 -0.000538 -0.034633 -0.345061 -0.024051 0.020365 0.002120 -0.034245 -0.039934 -0.159272 -0.172650 0.001563 0.001461 0.002024 0.000897 0.001056 0.000930 0.001967 0.002812 -0.041189 -0.005596 -0.029728 0.000906 -0.014047 0.002575 -0.051765 -0.080744 0.089516 0.014214 0.013468 -0.005262 0.000220 -0.004222 0.001872 0.008343 -0.000710 0.000219 -0.000326 -0.004828 0.067779 0.738554 -0.002944 -0.020235 -0.020647 0.077775 0.085890 0.324155 0.363087 0.000041 -0.001651 -0.000887 -0.001032 -0.000434 -0.001381 -0.001293 -0.001945 0.029243 0.003356 0.035220 -0.001258 0.020296 -0.001063 0.002107 0.035903 -0.031991 -0.004692 -0.007222 0.002759 0.002272 0.001067 -0.001226 -0.003584 0.000859 -0.000599 -0.000308 0.005367 -0.033147 -0.393493 0.026995 -0.000129 0.018527 -0.043530 -0.045957 -0.164882 -0.190436 -0.001604 0.000190 -0.001137 0.000135 -0.000622 0.000451 -0.000674 -0.000867 0.011946 0.002240 -0.005492 0.000352 -0.006249 -0.001512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.011098 0.004969 0.027587 0.003631 0.003842 -0.003418 -0.000021 -0.003828 -0.002159 0.003569 -0.000491 -0.000951 -0.000405 -0.007673 0.024843 0.240153 -0.000381 -0.010000 -0.006735 0.012553 0.010987 0.087401 0.110969 -0.000518 0.000420 -0.000816 -0.001487 -0.000576 -0.000116 -0.001518 0.000946 -0.010983 -0.001208 -0.016545 -0.001150 0.000305 0.001342 -0.009737 -0.008437 0.010753 0.000200 0.001223 -0.002394 0.000931 -0.001943 0.000408 0.000716 -0.001047 -0.000576 -0.001418 0.000536 0.003700 0.002539 -0.040874 -0.003007 0.006031 0.005969 0.005513 0.006629 -0.010649 0.001780 0.002294 0.001252 0.001886 0.002576 0.002168 0.001881 0.001586 -0.008975 0.001008 -0.007823 0.005020 -0.000074 -0.002729 -0.050871 -0.061564 0.071112 0.010583 0.008434 -0.002204 0.002487 -0.002945 -0.000826 0.007794 0.000994 0.000157 0.000882 -0.004597 0.021108 0.018409 0.017201 0.003262 -0.007214 -0.002749 -0.017115 0.052498 -0.040112 -0.000435 0.000032 -0.000476 -0.001407 -0.000562 -0.000075 -0.000555 0.000355 0.056543 -0.003840 0.045422 0.000624 0.016824 0.000202 0.1081 0.8504 0.5148 0.1356 -0.5256 0.8398 0.9848 -0.021 -0.1722 -0.084 0.0324 0.0516 -3.239 1.249 1.99 -1.156 0.446 0.71 -1.08 0.416 0.664 1 N 14 -0.0081 0.9188 0.3947 0.9137 -0.1535 0.3762 -0.4062 -0.3637 0.8383 -0.1072 0.0405 0.0667 -4.136 1.563 2.573 -1.476 0.558 0.918 -1.38 0.521 0.858 2 N 14 0.4523 -0.4367 0.7776 0.8777 0.0634 -0.475 0.1581 0.8974 0.412 -0.0657 -0.0614 0.127 -11.244 -10.504 21.749 -4.012 -3.748 7.761 -3.751 -3.504 7.255 3 B 11 0.7654 -0.3397 0.5465 -0.6328 -0.2429 0.7352 0.117 0.9086 0.4009 -0.011 -0.0084 0.0194 -1.475 -1.122 2.597 -0.526 -0.4 0.927 -0.492 -0.374 0.866 4 C 13 0.0403 -0.3408 0.9393 0.9847 -0.146 -0.0953 0.1696 0.9287 0.3297 -0.0102 -0.0069 0.0172 -1.373 -0.931 2.303 -0.49 -0.332 0.822 -0.458 -0.31 0.768 5 C 13 0.3729 0.8847 0.2798 0.5543 -0.4543 0.6974 0.7441 -0.105 -0.6598 -0.0074 0.0023 0.0051 -0.993 0.308 0.686 -0.354 0.11 0.245 -0.331 0.103 0.229 6 C 13 0.9241 0.2472 -0.2913 -0.3637 0.8027 -0.4727 0.117 0.5428 0.8317 -0.0028 -0.0012 0.004 -1.489 -0.659 2.148 -0.531 -0.235 0.767 -0.497 -0.22 0.717 7 H 1 0.3797 0.8414 0.3846 0.0687 -0.4402 0.8953 0.9226 -0.3135 -0.2249 -0.0073 0.0024 0.0049 -0.979 0.317 0.662 -0.349 0.113 0.236 -0.327 0.106 0.221 8 C 13 0.8504 0.5132 0.1159 -0.2008 0.113 0.9731 -0.4863 0.8508 -0.1991 -0.0019 -0.0014 0.0033 -1.01 -0.75 1.76 -0.36 -0.268 0.628 -0.337 -0.25 0.587 9 H 1 0.3608 -0.469 0.8061 0.9119 -0.0041 -0.4105 0.1958 0.8832 0.4262 -0.0078 -0.0051 0.0129 -1.046 -0.684 1.73 -0.373 -0.244 0.617 -0.349 -0.228 0.577 10 C 13 -0.0281 0.8938 -0.4475 0.8775 0.2364 0.4172 -0.4787 0.381 0.791 -0.0012 -8.0E-4 0.002 -0.636 -0.416 1.052 -0.227 -0.148 0.375 -0.212 -0.139 0.351 11 H 1 0.5694 0.3587 0.7397 0.3702 0.6914 -0.6204 0.734 -0.6271 -0.2609 -0.001 -4.0E-4 0.0014 -0.516 -0.23 0.745 -0.184 -0.082 0.266 -0.172 -0.077 0.249 12 H 1 0.435 -0.4252 0.7937 0.5303 0.8334 0.1558 0.7277 -0.3531 -0.588 -0.0016 -4.0E-4 0.002 -0.831 -0.223 1.055 -0.297 -0.08 0.376 -0.277 -0.074 0.352 13 H 1 0.5602 0.8031 0.203 0.6932 -0.3204 -0.6456 0.4534 -0.5024 0.7362 -0.0113 0.0025 0.0088 -0.437 0.097 0.341 -0.156 0.035 0.122 -0.146 0.032 0.114 14 N 14 0.915 -0.2682 0.3014 -0.3394 -0.1078 0.9344 0.2181 0.9573 0.1897 -0.0407 -0.0369 0.0776 -21.713 -19.702 41.416 -7.748 -7.03 14.778 -7.243 -6.572 13.815 15 H 1 0.8799 -0.1932 0.4342 -0.4277 0.0761 0.9007 0.2071 0.9782 0.0157 -0.3965 -0.3931 0.7897 -53.212 -52.756 105.968 -18.987 -18.825 37.812 -17.75 -17.598 35.347 16 C 13 0.8455 -0.1834 0.5015 0.288 0.9475 -0.139 -0.4497 0.2619 0.8539 -0.0482 -0.0056 0.0538 -25.723 -2.979 28.702 -9.179 -1.063 10.242 -8.58 -0.994 9.574 17 H 1 0.2168 0.9699 -0.1106 0.1767 0.0724 0.9816 0.9601 -0.2323 -0.1557 -0.0228 -4.0E-4 0.0233 -3.065 -0.058 3.123 -1.094 -0.021 1.114 -1.022 -0.019 1.042 18 C 13 0.2246 0.9652 0.1343 0.9127 -0.16 -0.376 0.3414 -0.207 0.9168 -0.0232 8.0E-4 0.0224 -3.116 0.11 3.006 -1.112 0.039 1.073 -1.039 0.037 1.003 19 C 13 -0.4768 0.0673 0.8764 0.8722 -0.0875 0.4812 0.1091 0.9939 -0.017 -0.047 -0.0322 0.0792 3.4 2.331 -5.731 1.213 0.832 -2.045 1.134 0.777 -1.912 20 O 17 -0.5105 0.1456 0.8474 0.8562 -0.0046 0.5166 0.0791 0.9893 -0.1223 -0.0522 -0.0367 0.0889 3.779 2.653 -6.432 1.348 0.947 -2.295 1.26 0.885 -2.145 21 O 17 0.8853 -0.1989 0.4204 -0.4324 -0.0193 0.9015 0.1712 0.9798 0.1031 -0.1758 -0.1692 0.345 12.718 12.242 -24.96 4.538 4.368 -8.906 4.242 4.084 -8.326 22 O 17 0.7826 -0.1112 0.6125 -0.5913 0.1753 0.7872 0.1949 0.9782 -0.0714 -0.1968 -0.1914 0.3881 14.237 13.847 -28.085 5.08 4.941 -10.021 4.749 4.619 -9.368 23 O 17 -0.3987 0.0777 0.9138 0.2628 0.9643 0.0327 0.8786 -0.2532 0.4048 -0.0024 -1.0E-4 0.0025 -0.324 -0.015 0.34 -0.116 -0.005 0.121 -0.108 -0.005 0.113 24 C 13 -0.4126 0.7913 0.4512 -0.4429 -0.6072 0.6597 0.796 0.0724 0.601 -0.0019 -0.0014 0.0032 -0.988 -0.736 1.724 -0.353 -0.263 0.615 -0.33 -0.245 0.575 25 H 1 -0.2421 0.3196 0.9161 0.3346 0.9138 -0.2304 0.9107 -0.2507 0.3282 -0.0016 -0.0011 0.0027 -0.872 -0.569 1.441 -0.311 -0.203 0.514 -0.291 -0.19 0.481 26 H 1 0.1771 0.8869 0.4266 0.6977 0.1926 -0.69 0.6942 -0.4199 0.5847 -0.002 -0.0014 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5.52096 5.52427 5.53384 5.55600 5.59641 5.60337 5.61387 5.62750 5.62987 5.63901 5.67418 5.68517 5.68981 5.69607 5.70806 5.71321 5.74410 5.74945 5.75434 5.77965 5.78537 5.81252 5.82167 5.82504 5.89791 5.92813 5.95682 6.02306 6.07724 6.08821 6.09773 6.14861 6.16090 6.17514 6.23828 6.25463 6.28613 6.30072 6.30342 6.31358 6.34328 6.35527 6.38499 6.49678 6.51820 6.55979 6.57786 6.59241 6.68800 6.70545 6.81922 6.82714 6.83478 6.84051 6.87218 6.96910 6.97986 7.01750 7.05618 7.07848 7.13666 7.20156 7.20492 7.28329 7.30462 7.46774 7.56595 7.57418 7.59070 15.67319 16.15010 23.07926 23.13883 23.22514 23.27662 23.30496 23.38608 23.44783 23.52932 23.58737 23.68589 23.75166 23.89468 32.62377 32.74076 33.05097 44.14878 44.17381 44.44134 44.45344 2-A. 2.9188 -1.2721 -0.6329 3.2462 -105.3174 -123.5385 -116.4032 -10.4834 2.1602 6.4124 9.7690 -8.4521 -1.3169 -10.4834 2.1602 6.4124 65.6880 45.7413 -22.8466 9.8247 10.7887 -12.2497 34.8678 13.5805 3.7611 17.1048 -3179.1570 -2328.7275 -1515.6359 -181.7146 114.8405 -62.8722 6.9585 24.7765 35.8312 -890.5951 -735.7384 -677.9057 37.1754 50.8410 -22.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-981.7800243 S2=0.765761 S2-1=0. S2A=0.750176 RMSD=8.442e-09 Dipole=1.1514683,-0.4986343,-0.2379961 Quadrupole=7.3398236,-6.1965803,-1.1432433,-7.7009403,1.7331148,4.8537311 PG=C01 [X(C12H16B2N3O4)] 0 -1.9917880462 -0.9627968692 -0.5268875553 0 -0.7661337685 -2.0944852357 1.4940933643 0 -0.7957306825 -1.1556431863 0.3410480486 0 0.5552136286 -0.8195641746 -1.7865437347 0 1.6194476906 -1.8643166427 0.005504187 0 1.7233660038 -0.8380757784 -2.5326190104 0 -0.3797349711 -0.3897097947 -2.1436922948 0 2.8149524669 -1.9158738382 -0.6875087742 0 1.4798583133 -2.2482052165 1.0177858329 0 2.8715839593 -1.3884389947 -1.9771054412 0 1.722671724 -0.4016690387 -3.5308861432 0 3.691518744 -2.3587029162 -0.2142739511 0 3.8068323981 -1.403787153 -2.5401578318 0 0.5172621093 -1.3246996447 -0.5444852769 0 -0.6210816212 0.0142231955 0.8738192436 0 -0.1830359949 1.7531980944 0.8269284535 0 -0.6975220919 1.9610271205 1.7649545478 0 1.2714325045 1.584943146 0.8777783051 0 -0.9160934639 2.0104939633 -0.4189368008 0 -2.2135623847 2.2149597421 -0.1519926114 0 1.7009206133 1.6487341432 2.1515589908 0 -0.4623871719 2.0024469784 -1.5384651567 0 2.014258428 1.3680318439 -0.0503301273 0 -3.0736319132 2.2686820735 -1.2759220073 0 -3.0408031668 1.3103020499 -1.8155139136 0 -4.0806952286 2.4484241118 -0.8830103732 0 -2.7819425537 3.0783451775 -1.9603312374 0 3.082414579 1.4240411343 2.3511701289 0 3.2553255781 1.5044511425 3.4302250344 0 3.3737289551 0.4237493062 1.9960255209 0 3.6868818013 2.1694824021 1.8136337394 0 -1.8927541199 -2.4914259169 1.9754250969 0 -1.858005374 -3.1499950134 2.8646547985 0 -3.1310262637 -1.3483823052 -0.0687359817 0 -4.0219254858 -1.1424329109 -0.693673447 0 -3.2566829437 -2.0990290614 1.3054294697 0 -4.3264942511 -2.3777769336 1.7954399078