Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 51 52 266 (5D, 7F) def2SVP 78 78 C1[X(C8H14BN4O)] C1[X(C8H14BN4O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 178.9228 0 2 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.4882,-.0051,.1044;-2.4714,-.5652,.8279;-3.6145,-.7267,.0643;-3.3106,-.2515,-1.1745;-2.0061,.1773,-1.1078;-2.3687,-.8189,1.8019;-4.53,-1.1588,.4563;-3.9144,-.1897,-2.0743;-1.3473,.6034,-1.7811;1.1421,-.9275,1.3259;2.0295,-.4508,1.7794;.5665,-1.3468,2.1728;1.5333,-2.0506,.4281;.7658,-2.755,.0858;2.4477,-1.8485,-.5727;3.6043,-1.1233,-.2434;3.3895,-.0553,-.0598;4.0995,-1.5425,.6504;4.289,-1.2024,-1.0987;.0613,.5353,.3866;.6601,2.82,.2856;.9706,2.3073,-.9175;.0079,1.8888,1.1075;.2371,1.9466,2.093;.5395,.9609,-1.0346;1.1961,.3403,-1.5008;1.4001,2.8435,-1.7649;.8046,3.8544,.6037; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=86_OMe_TS_2.log chk=86_OMe_TS_2.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 2 1 2 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 23 25 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 23 25 22 23 28 25 27 24 26 1.3431 1.3308 1.6651 1.3842 1.0117 1.3612 1.0856 1.3749 1.0853 1.0339 1.1047 1.1065 1.4901 2.047 1.0965 1.3706 1.4043 1.1047 1.1045 1.0985 1.5345 1.5587 1.3441 1.4029 1.0918 1.4186 1.0909 1.0135 1.0167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 23 22 22 23 21 21 25 20 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 23 25 23 25 25 23 28 28 25 27 27 21 24 24 22 26 26 105.2479 136.4924 118.1639 110.8584 123.2861 125.8534 106.0785 122.9342 130.9872 106.0581 130.557 123.3849 111.756 113.6885 134.5555 105.495 111.2008 107.7101 108.1853 110.326 113.625 119.2379 120.2599 109.4999 117.0294 112.2143 111.2836 107.0725 108.6405 108.6811 108.8616 109.7048 109.4856 102.6868 115.6638 116.8403 101.4298 112.2463 126.2678 121.3153 111.4491 126.7804 121.471 107.1046 119.9527 115.264 106.0917 116.7199 114.8911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 10 10 25 25 1 1 10 10 23 23 23 23 28 28 22 22 28 28 21 21 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 25 3 6 3 6 4 9 4 9 10 23 25 10 23 25 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 23 25 1 23 25 1 23 25 16 16 17 18 19 21 24 21 24 21 24 22 26 22 26 22 26 25 27 25 27 20 24 20 24 20 26 20 26 -0.3522 -179.8623 175.8303 -3.6799 0.2742 -179.6924 -176.7455 3.288 51.5337 -76.3965 176.4387 -132.6447 99.4251 -7.7398 0.3008 -179.8006 179.7955 -0.3058 -0.122 179.8898 179.9906 0.0025 -0.0944 179.8626 179.8948 -0.1482 166.4685 -53.2268 51.0622 -168.6331 -71.8094 68.4952 -162.3412 -37.9263 81.384 -47.6733 76.7416 -163.9481 74.0144 -161.5707 -42.2604 45.0786 -171.1669 -70.1234 51.856 170.7099 -120.0118 106.1438 115.4596 -18.3848 -11.9998 -145.8443 125.4725 -105.0598 -114.4444 15.0232 12.2471 141.7148 0.615 174.3509 -174.6551 -0.9191 7.8455 144.1372 -176.6177 -40.3261 -8.6218 -139.1436 177.2591 46.7374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 280 A 266 A 448 280 881.2891454173 28 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 46 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04025 0.00222 0.00361 0.00457 0.00529 0.00542 0.00688 0.00869 0.00986 0.01242 0.01272 0.01408 0.01632 0.01735 0.01860 0.02113 0.02731 0.03655 0.03866 0.04115 0.04777 0.05027 0.05768 0.05800 0.06118 0.06951 0.07864 0.08162 0.08635 0.08638 0.09017 0.09632 0.09921 0.10308 0.10575 0.10847 0.11052 0.11184 0.12483 0.13423 0.14875 0.17942 0.18190 0.18760 0.19159 0.20827 0.22449 0.23974 0.24249 0.24705 0.24772 0.30578 0.30897 0.33084 0.33108 0.33445 0.34720 0.34799 0.35446 0.36040 0.36637 0.36745 0.37032 0.38101 0.38342 0.38478 0.40849 0.41371 0.43088 0.45311 0.46242 0.46659 0.47182 0.48625 0.49725 0.53250 0.55202 0.61506 6.032945532e-09 -7.76870852e-08 Linear search 1 2 0.00027431 0.00000014 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.57533 2.57449 2.94678 2.61418 1.91028 2.56127 2.05095 2.62009 2.05086 1.92063 2.07423 2.07172 2.64999 3.91457 2.06689 2.58479 2.65463 2.08564 2.08809 2.07599 2.81187 2.79685 2.55212 2.65694 2.05784 2.63833 2.05878 1.91175 1.90913 1.82551 2.20567 2.23234 1.93785 2.12940 2.21303 1.86185 2.14305 2.27813 1.86616 2.27611 2.14063 1.93231 2.10346 2.19843 1.97092 2.06157 1.54220 2.00026 1.87033 1.95844 2.15449 2.17251 1.95014 2.04418 1.96432 1.93730 1.86791 1.89100 1.89935 1.90291 1.63525 2.08842 2.16413 1.88935 1.85349 1.79816 1.92264 2.22657 2.12997 1.92793 2.22307 2.12870 1.86331 2.14899 2.04071 1.87317 2.18987 2.08698 0.03030 -3.03462 -2.91219 0.30608 -0.04416 -2.87364 2.89420 0.06472 1.84275 -0.13729 -2.47911 -1.05381 -3.03384 0.90752 -0.00537 -3.13036 3.05502 -0.06997 -0.02175 -3.13776 3.10148 -0.01453 0.04221 2.85087 -3.12251 -0.31385 2.71193 -0.55738 0.32206 -2.94724 -1.81625 1.19763 -2.84038 -0.69511 1.22576 -0.85914 1.28614 -3.07619 1.35116 -2.78675 -0.86589 0.66612 -2.59013 -1.18883 0.93400 3.00860 -2.73718 1.11002 1.70614 -0.72984 -0.25205 -2.68804 2.69488 -0.98791 -1.73705 0.86334 0.24740 2.84780 -0.01033 3.04230 -3.05645 -0.00382 0.17217 2.65883 -3.05867 -0.57201 -0.15727 -2.79546 3.06765 0.42946 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00008 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 0.00003 0.00001 0.00003 -0.00011 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00010 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00017 0.00016 -0.00005 -0.00007 0.00023 -0.00012 0.00006 0.00007 -0.00001 -0.00009 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00009 -0.00004 -0.00003 -0.00008 0.00002 -0.00003 0.00011 0.00031 0.00045 0.00002 0.00004 -0.00034 -0.00032 -0.00047 -0.00038 -0.00044 -0.00006 0.00004 -0.00003 0.00003 0.00010 -0.00012 -0.00005 -0.00002 0.00022 -0.00010 0.00014 -0.00000 -0.00010 -0.00021 -0.00031 -0.00010 -0.00085 0.00022 -0.00053 0.00019 -0.00056 0.00025 0.00020 0.00023 0.00028 0.00023 0.00026 0.00021 0.00017 0.00019 0.00106 0.00039 -0.00017 -0.00017 -0.00017 -0.00004 0.00020 0.00001 0.00025 0.00000 0.00025 0.00002 -0.00013 0.00005 -0.00010 -0.00001 -0.00016 -0.00002 -0.00006 -0.00001 -0.00006 0.00000 -0.00025 -0.00000 -0.00025 0.00002 0.00020 0.00006 0.00024 -0.00001 -0.00000 0.00008 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 0.00003 0.00001 0.00003 -0.00011 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00010 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00017 0.00016 -0.00005 -0.00007 0.00023 -0.00012 0.00006 0.00007 -0.00001 -0.00009 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00009 -0.00004 -0.00003 -0.00008 0.00002 -0.00003 0.00011 0.00031 0.00045 0.00002 0.00004 -0.00034 -0.00032 -0.00047 -0.00038 -0.00044 -0.00006 0.00004 -0.00003 0.00003 0.00010 -0.00012 -0.00005 -0.00002 0.00022 -0.00010 0.00014 -0.00000 -0.00010 -0.00021 -0.00031 -0.00010 -0.00085 0.00022 -0.00053 0.00019 -0.00056 0.00025 0.00020 0.00023 0.00028 0.00023 0.00026 0.00021 0.00017 0.00019 0.00106 0.00039 -0.00017 -0.00017 -0.00017 -0.00004 0.00020 0.00001 0.00025 0.00000 0.00025 0.00002 -0.00013 0.00005 -0.00010 -0.00001 -0.00016 -0.00002 -0.00006 -0.00001 -0.00006 0.00000 -0.00025 -0.00000 -0.00025 0.00002 0.00020 0.00006 0.00024 2.57533 2.57448 2.94686 2.61420 1.91029 2.56129 2.05095 2.62010 2.05087 1.92069 2.07425 2.07174 2.65002 3.91446 2.06689 2.58478 2.65466 2.08564 2.08809 2.07599 2.81187 2.79684 2.55213 2.65696 2.05784 2.63834 2.05878 1.91176 1.90914 1.82553 2.20557 2.23235 1.93783 2.12939 2.21304 1.86186 2.14305 2.27813 1.86616 2.27610 2.14064 1.93230 2.10329 2.19859 1.97087 2.06150 1.54242 2.00014 1.87039 1.95850 2.15448 2.17242 1.95017 2.04414 1.96431 1.93728 1.86792 1.89101 1.89935 1.90291 1.63527 2.08839 2.16413 1.88927 1.85350 1.79821 1.92266 2.22656 2.12996 1.92794 2.22307 2.12870 1.86327 2.14889 2.04067 1.87314 2.18979 2.08700 0.03027 -3.03451 -2.91188 0.30653 -0.04414 -2.87360 2.89386 0.06440 1.84228 -0.13767 -2.47955 -1.05386 -3.03381 0.90750 -0.00534 -3.13026 3.05489 -0.07002 -0.02177 -3.13754 3.10138 -0.01439 0.04221 2.85077 -3.12273 -0.31416 2.71183 -0.55823 0.32229 -2.94777 -1.81606 1.19706 -2.84014 -0.69490 1.22599 -0.85887 1.28637 -3.07593 1.35137 -2.78658 -0.86569 0.66718 -2.58975 -1.18900 0.93383 3.00843 -2.73722 1.11023 1.70615 -0.72959 -0.25205 -2.68779 2.69490 -0.98804 -1.73700 0.86324 0.24739 2.84764 -0.01035 3.04224 -3.05646 -0.00388 0.17217 2.65858 -3.05867 -0.57227 -0.15725 -2.79526 3.06771 0.42970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001392 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.582712e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 23 25 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 23 25 22 23 28 25 27 24 26 1.3628 1.3624 1.5594 1.3834 1.0109 1.3554 1.0853 1.3865 1.0853 1.0164 1.0976 1.0963 1.4023 2.0715 1.0938 1.3678 1.4048 1.1037 1.105 1.0986 1.488 1.48 1.3505 1.406 1.089 1.3961 1.0895 1.0117 1.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 23 22 22 23 21 21 25 20 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 23 25 23 25 25 23 28 28 25 27 27 21 24 24 22 26 26 104.5941 126.3758 127.9036 111.0305 122.0054 126.7975 106.6764 122.7879 130.5273 106.9232 130.4114 122.6492 110.7131 120.5192 125.9609 112.9254 118.1195 88.3614 114.6062 107.162 112.2101 123.4432 124.4759 111.7349 117.1228 112.5472 110.9991 107.0233 108.3462 108.8246 109.0285 93.6932 119.6576 123.9953 108.2519 106.1972 103.0271 110.1594 127.5732 122.0381 110.4625 127.3728 121.9656 106.7597 123.1279 116.9243 107.3246 125.4703 119.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 10 10 25 25 1 1 10 10 23 23 23 23 28 28 22 22 28 28 21 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 3 6 3 6 4 9 4 9 10 23 25 10 23 25 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 23 25 1 23 25 1 23 25 16 16 17 18 19 21 24 21 24 21 24 22 26 22 26 22 26 25 27 25 27 20 24 20 24 20 26 20 1.7359 -173.8711 -166.856 17.5371 -2.5304 -164.6475 165.8254 3.7084 105.5819 -7.8659 -142.0423 -60.3786 -173.8264 51.9971 -0.3077 -179.3563 175.0396 -4.0091 -1.2461 -179.7804 177.7017 -0.8326 2.4186 163.3429 -178.9068 -17.9825 155.382 -31.9355 18.4529 -168.8646 -104.0635 68.619 -162.7421 -39.8266 70.2306 -49.2253 73.6902 -176.2526 77.4157 -159.6688 -49.6116 38.1661 -148.4037 -68.1148 53.5142 172.3799 -156.8287 63.5997 97.7547 -41.8169 -14.4417 -154.0133 154.4053 -56.6031 -99.5257 49.466 14.1752 163.1669 -0.5918 174.3108 -175.1217 -0.2191 9.8647 152.3395 -175.2488 -32.774 -9.0109 -160.168 175.7632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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4.762388 5.800640 6.983567 6.860275 5.558243 5.827498 7.938468 7.718452 5.411414 4.446303 3.926975 5.383975 4.847476 5.837992 4.401350 3.890810 2.885967 4.666452 4.161058 3.358690 2.190214 1.089459 3.316281 4.159397 2.178680 2.501621 0.000000 4.737918 5.253151 6.623990 6.990565 5.962642 4.855971 7.360119 8.022553 6.187778 4.472289 3.753563 4.988814 5.523202 6.512037 5.682534 5.196873 4.139644 5.549484 5.874404 3.365238 1.088962 2.191645 2.187938 2.495543 3.311917 4.189798 2.675849 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.4064,.2794,-.2364;-2.5355,.8206,.3017;-3.6073,-.0457,.1811;-3.1445,-1.1513,-.4517;-1.8052,-.9259,-.7305;-2.5571,1.7638,.6646;-4.603,.1982,.5373;-3.6579,-2.0622,-.7426;-1.1199,-1.6342,-.979;.5744,-.7215,1.2514;1.4325,-.1144,1.5674;-.2109,-.7805,2.014;.8285,-1.9264,.5804;.1294,-2.7673,.5661;1.8981,-2.1427,-.2443;3.1252,-1.5744,.1359;3.1174,-.4723,.0775;3.3941,-1.8661,1.1672;3.8865,-1.9606,-.5556;.0503,.8034,-.0491;1.5358,2.5714,.206;1.9862,1.8175,-.82;.2828,2.1025,.6382;.0416,2.2664,1.607;1.0735,.804,-1.1184;1.3809,-.0073,-1.6361;2.8804,1.9834,-1.4199;1.9876,3.4738,.6153; 0.9658555 0.5638938 0.4054800 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 0.7564 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2545012182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 1.52D-01 7.59D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 1.48D-02 3.72D-02. 81 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 3.89D-04 3.81D-03. 81 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 5.79D-06 4.06D-04. 81 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 6.88D-08 3.87D-05. 81 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 7.47D-10 4.00D-06. 81 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 7.07D-12 2.60D-07. 56 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 6.16D-14 2.21D-08. 4 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 5.61D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 627 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 134.417 7.632 130.458 -3.739 -4.765 148.683 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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 0.00814 -0.00079 0.00014 0.00003 0.00055 0.00005 0.00000 0.00011 0.00017 -0.04867 0.00683 0.00392 0.25884 -0.00750 0.04816 0.00891 0.00158 0.00195 -0.00035 0.06889 0.00006 0.00123 0.00374 0.00091 -0.00152 0.00109 -0.00005 0.00027 9.15062 -0.25652 0.16105 0.03697 0.17885 0.21317 0.00642 0.47755 0.74171 -54.71954 30.54288 17.52642 290.98277 -33.54013 -29.19462 10.02112 7.07591 8.70942 -1.54781 98.80815 0.06957 1.38370 1.20961 4.05353 -0.49090 4.86818 -0.24504 1.18488 3.26517 -0.09153 0.05747 0.01319 0.06382 0.07606 0.00229 0.17040 0.26466 -19.52529 10.89846 6.25386 103.82989 -11.96795 -10.41737 3.57579 2.52486 3.10774 -0.55230 35.25720 0.02483 0.49374 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-22.682 -21.668 44.349 -21.203 -20.255 41.458 13 C 13 -0.5654 0.1314 0.8143 -0.4697 0.7602 -0.4488 0.678 0.6363 0.368 -0.0587 -0.0067 0.0653 -31.302 -3.548 34.85 -11.169 -1.266 12.435 -10.441 -1.184 11.625 14 H 1 -0.5706 0.1934 0.7982 0.6574 0.69 0.3028 -0.4922 0.6975 -0.5208 -0.3191 -0.2803 0.5994 23.092 20.279 -43.371 8.24 7.236 -15.476 7.703 6.764 -14.467 15 O 17 0.6973 -0.5622 0.4447 -0.235 0.4068 0.8828 0.6772 0.72 -0.1515 -0.0144 -0.0087 0.0232 -1.938 -1.172 3.109 -0.691 -0.418 1.109 -0.646 -0.391 1.037 16 C 13 0.8447 -0.4744 0.2479 -0.1802 0.184 0.9663 0.504 0.8609 -0.07 -0.0052 -0.0051 0.0103 -2.779 -2.718 5.497 -0.992 -0.97 1.962 -0.927 -0.907 1.834 17 H 1 -0.3957 0.8446 0.3607 0.0831 -0.3582 0.9299 0.9146 0.398 0.0715 -0.0081 -0.0065 0.0146 -4.322 -3.458 7.781 -1.542 -1.234 2.776 -1.442 -1.154 2.595 18 H 1 0.0128 0.6736 0.739 -0.5947 0.5993 -0.536 0.8039 0.4326 -0.4082 -0.0055 -0.0043 0.0098 -2.911 -2.303 5.214 -1.039 -0.822 1.86 -0.971 -0.768 1.739 19 H 1 0.6987 0.6969 0.1619 -0.3847 0.1751 0.9063 -0.6032 0.6955 -0.3905 -0.0398 -0.0362 0.076 -6.823 -6.197 13.02 -2.435 -2.211 4.646 -2.276 -2.067 4.343 20 B 11 0.9718 -0.0061 0.2358 -0.231 0.1777 0.9566 0.0477 0.9841 -0.1713 -0.0058 4.0E-4 0.0054 -0.779 0.058 0.72 -0.278 0.021 0.257 -0.26 0.019 0.24 21 C 13 -0.2003 0.3945 0.8968 0.6815 0.7138 -0.1618 0.7039 -0.5787 0.4118 -0.004 -6.0E-4 0.0046 -0.537 -0.083 0.62 -0.192 -0.03 0.221 -0.179 -0.028 0.207 22 C 13 0.1418 0.0346 0.9893 0.5531 0.8261 -0.1082 0.821 -0.5625 -0.098 -0.0249 -0.0242 0.0491 -0.962 -0.933 1.895 -0.343 -0.333 0.676 -0.321 -0.311 0.632 23 N 14 0.8623 0.4842 -0.1486 -0.4749 0.6709 -0.5695 -0.176 0.5616 0.8085 -0.0039 -0.0021 0.006 -2.085 -1.116 3.201 -0.744 -0.398 1.142 -0.696 -0.372 1.068 24 H 1 -0.4787 -0.0894 0.8734 0.1426 0.9737 0.1777 0.8663 -0.2096 0.4534 -0.0152 -0.0099 0.0251 -0.585 -0.383 0.968 -0.209 -0.137 0.345 -0.195 -0.128 0.323 25 N 14 0.8175 0.4824 0.3145 -0.525 0.3996 0.7515 -0.2369 0.7795 -0.5799 -0.0057 -3.0E-4 0.006 -3.048 -0.173 3.221 -1.088 -0.062 1.149 -1.017 -0.058 1.074 26 H 1 0.4926 0.4312 0.7559 0.8698 -0.2169 -0.4431 -0.0271 0.8758 -0.4819 -0.0013 -9.0E-4 0.0022 -0.711 -0.476 1.188 -0.254 -0.17 0.424 -0.237 -0.159 0.396 27 H 1 -2.21763563e+00 -4.37034576e-01 1.15365773e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 5 6 6 7 1 7 1 1 1 0.008029066 -0.005226423 0.006261173 -0.000121314 0.000276661 0.000086156 0.000967275 0.000385247 0.000328406 -0.000091595 -0.000059218 -0.000055545 0.001803185 0.000732713 -0.001438477 0.000589491 -0.000311529 0.000158308 0.000074628 0.000037665 0.000035490 0.000124049 0.000061908 -0.000024495 -0.001405249 -0.000435839 0.000016590 -0.020118819 0.018194447 -0.022157558 -0.002684284 0.004529104 -0.002202510 -0.003317270 0.002673892 -0.002512576 -0.004719556 0.012608392 0.003983268 0.000127719 -0.000452669 0.000301368 0.001873793 0.000706368 -0.001830071 -0.003093008 -0.000900069 -0.001103113 -0.000153083 0.000221420 -0.000003274 0.000197509 0.000168349 0.000409886 0.000213584 0.000129050 -0.000105342 0.013872151 -0.016527134 0.012235353 0.000453796 -0.000018377 -0.001339266 0.000167986 0.000462164 0.000757449 0.005129861 -0.009861219 -0.000155640 -0.001351584 0.000216268 0.000001501 0.002416689 -0.005990793 0.008019471 0.000836691 -0.000609607 -0.000092833 0.000243584 -0.000571659 0.000242443 -0.000065296 -0.000439109 0.000183837 0.022157558 0.005447502 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7597 0.7672 0.7811 0.7833 0.7843 0.7838 0.7802 0.7833 0.7802 0.7801 0.7789 0.7794 0.7841 0.7797 0.7795 0.7773 0.7785 0.7789 0.7794 0.7717 0.7786 0.7777 0.7753 0.7775 0.7784 0.7787 0.7730 0.7760 0.7763 0.7775 0.7754 0.7805 0.7775 0.7776 0.7719 0.7746 0.7748 0.7725 0.7740 0.7751 0.7754 0.7763 0.7759 0.7758 open 1 1 1 -631.649334835093 -631.649338869852 -0.000004034760 -631.649339146870 -0.000000277018 -631.649339203437 -0.000000056566 -631.649339237871 -0.000000034435 -631.649339253422 -0.000000015551 -631.649339268221 -0.000000014799 -631.649339271086 -0.000000002865 -631.649339271394 -0.000000000308 -631.649339271432 -0.000000000039 -631.649339271436 -0.000000000004 -631.649339271425 0.000000000011 -631.649339271 12 0.7758 6.250505695913e+02 -3.273928955702e+03 1.114835347092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145564090 LenY= 3145485249 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. 0.7758 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 0.04179 0.02556 -0.00591 0.00542 0.05917 -0.00133 0.00001 -0.00046 -0.00133 -0.06905 0.00645 0.00502 0.09732 -0.00750 0.04489 0.01048 0.00072 0.00122 -0.00030 0.02851 0.00035 -0.00248 0.01362 0.00108 0.02843 0.00028 -0.00018 0.00004 46.98377 8.25858 -6.64231 6.08893 19.11911 -5.94967 0.05847 -2.06138 -5.96005 -77.62278 28.82973 22.43169 109.40336 -33.51969 -27.21399 11.77862 3.21638 5.45374 -1.34241 40.89576 0.39528 -2.78426 4.40102 4.81272 9.18734 1.25251 -0.79682 0.16063 16.76498 2.94687 -2.37014 2.17268 6.82217 -2.12299 0.02086 -0.73555 -2.12669 -27.69774 10.28717 8.00419 39.03784 -11.96066 -9.71063 4.20291 1.14769 1.94603 -0.47901 14.59262 0.14105 -0.99349 1.57039 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0.0303 -0.198 -0.0022 -6.0E-4 0.0029 -1.198 -0.338 1.536 -0.428 -0.121 0.548 -0.4 -0.113 0.512 7 H 1 0.6366 -0.5366 -0.5539 0.3216 -0.4681 0.8231 0.7009 0.7021 0.1254 -0.0027 -0.0019 0.0046 -1.43 -1.039 2.469 -0.51 -0.371 0.881 -0.477 -0.347 0.824 8 H 1 0.6295 0.4935 -0.6002 0.1772 0.6609 0.7293 0.7566 -0.5654 0.3286 -0.0162 -0.0063 0.0225 -8.646 -3.349 11.995 -3.085 -1.195 4.28 -2.884 -1.117 4.001 9 H 1 0.5033 -0.4928 0.7098 0.8638 0.3083 -0.3985 -0.0224 0.8137 0.5808 -0.0822 0.03 0.0522 -11.024 4.024 7.0 -3.934 1.436 2.498 -3.677 1.342 2.335 10 C 13 0.9343 0.3308 -0.1328 0.2834 -0.4633 0.8397 -0.2163 0.8222 0.5266 -0.0052 -3.0E-4 0.0055 -2.768 -0.175 2.943 -0.988 -0.062 1.05 -0.923 -0.058 0.982 11 H 1 0.7258 0.5085 -0.4632 0.6262 -0.2097 0.7509 -0.2848 0.8351 0.4706 -0.0078 0.0012 0.0066 -4.157 0.655 3.502 -1.483 0.234 1.25 -1.387 0.219 1.168 12 H 1 -0.5965 0.5028 0.6255 0.659 0.7517 0.0242 0.4581 -0.4267 0.7798 -0.3069 -0.2914 0.5983 -41.186 -39.098 80.284 -14.696 -13.951 28.647 -13.738 -13.042 26.78 13 C 13 -0.5853 0.4936 0.6432 0.3715 -0.5419 0.7539 0.7207 0.6802 0.1338 -0.0417 0.0023 0.0394 -22.25 1.239 21.011 -7.939 0.442 7.497 -7.422 0.413 7.009 14 H 1 0.6311 -0.4966 -0.5959 0.7403 0.6151 0.2714 0.2317 -0.6124 0.7558 -0.2053 -0.177 0.3823 14.857 12.808 -27.665 5.301 4.57 -9.872 4.956 4.272 -9.228 15 O 17 0.2531 -0.4482 0.8574 -0.3875 0.7651 0.5143 0.8865 0.4624 -0.0199 -0.0117 -0.0082 0.0199 -1.568 -1.101 2.669 -0.559 -0.393 0.952 -0.523 -0.367 0.89 16 C 13 -0.0867 0.2023 0.9755 -0.5622 0.7985 -0.2155 0.8225 0.567 -0.0445 -0.0039 -0.0024 0.0062 -2.069 -1.257 3.326 -0.738 -0.449 1.187 -0.69 -0.419 1.109 17 H 1 -0.1741 0.948 0.2662 -0.2523 -0.3043 0.9185 0.9518 0.0928 0.2922 -0.0049 -0.0036 0.0085 -2.62 -1.9 4.52 -0.935 -0.678 1.613 -0.874 -0.634 1.508 18 H 1 0.1622 0.7714 0.6153 0.2123 -0.6363 0.7417 0.9637 0.0103 -0.267 -0.0036 -0.0031 0.0067 -1.939 -1.631 3.57 -0.692 -0.582 1.274 -0.647 -0.544 1.191 19 H 1 -0.3479 0.5782 0.738 0.9218 0.3546 0.1568 -0.171 0.7348 -0.6563 -0.0432 -0.0385 0.0817 -7.4 -6.593 13.993 -2.641 -2.352 4.993 -2.468 -2.199 4.668 20 B 11 -0.5467 0.4354 0.7152 0.7399 0.6511 0.1692 0.392 -0.6217 0.6781 -0.0087 -0.0035 0.0122 -1.167 -0.476 1.643 -0.416 -0.17 0.586 -0.389 -0.159 0.548 21 C 13 -0.2974 0.9522 -0.069 -0.469 -0.0827 0.8793 0.8316 0.2939 0.4712 -0.006 -6.0E-4 0.0067 -0.81 -0.085 0.895 -0.289 -0.03 0.319 -0.27 -0.028 0.299 22 C 13 -0.5241 0.0681 0.8489 0.7049 0.594 0.3876 -0.4779 0.8015 -0.3594 -0.0609 -0.056 0.1168 -2.348 -2.158 4.506 -0.838 -0.77 1.608 -0.783 -0.72 1.503 23 N 14 0.9269 0.3752 -0.0065 -0.3158 0.7705 -0.5537 -0.2028 0.5153 0.8327 -0.0055 -0.0032 0.0087 -2.924 -1.71 4.634 -1.043 -0.61 1.654 -0.975 -0.57 1.546 24 H 1 -0.6465 0.0979 0.7566 0.4037 0.8854 0.2303 0.6474 -0.4543 0.612 -0.0626 -0.0561 0.1187 -2.415 -2.163 4.579 -0.862 -0.772 1.634 -0.806 -0.722 1.527 25 N 14 0.881 0.2976 0.3679 -0.1479 -0.5654 0.8114 -0.4495 0.7692 0.4541 -0.0057 0.0011 0.0047 -3.06 0.577 2.483 -1.092 0.206 0.886 -1.021 0.192 0.828 26 H 1 0.6451 -0.5878 0.4882 -0.0252 0.6222 0.7825 0.7637 0.517 -0.3865 -0.0015 -0.0012 0.0026 -0.784 -0.618 1.401 -0.28 -0.22 0.5 -0.261 -0.206 0.467 27 H 1 PT51682.600S 2024-09-25T11:24:45.000 -19.25787 -14.50860 -14.50244 -14.40287 -14.39793 -10.35030 -10.35011 -10.34827 -10.32670 -10.31297 -10.28254 -10.28002 -10.26118 -6.82723 -1.13759 -1.12788 -1.00435 -0.99890 -0.90940 -0.87013 -0.82375 -0.76994 -0.75804 -0.75415 -0.71994 -0.67057 -0.64046 -0.62664 -0.62172 -0.59159 -0.57159 -0.55848 -0.54712 -0.54473 -0.53855 -0.53423 -0.52858 -0.49508 -0.47925 -0.47320 -0.45199 -0.43971 -0.43356 -0.42748 -0.41633 -0.40975 -0.37348 -0.35324 -0.33383 -0.30718 -0.23246 -0.14961 0.07434 0.09184 0.12226 0.14742 0.15046 0.16010 0.17375 0.18065 0.18457 0.19518 0.20504 0.21285 0.22306 0.22771 0.23159 0.24261 0.25454 0.25979 0.27122 0.27335 0.29229 0.30528 0.32776 0.33339 0.34530 0.34977 0.38588 0.39548 0.41401 0.43659 0.44363 0.46766 0.48219 0.50881 0.51384 0.52536 0.54191 0.54488 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2.34317 2.36677 2.37588 2.39509 2.43408 2.43803 2.46284 2.48756 2.50387 2.53916 2.57163 2.58050 2.59514 2.65451 2.66967 2.72518 2.74052 2.74661 2.76406 2.77327 2.81355 2.82326 2.83447 2.83997 2.87536 2.90127 2.91514 2.92689 2.95713 2.96135 2.97774 2.98248 3.00320 3.00916 3.01211 3.03405 3.13252 3.15150 3.17187 3.18560 3.21068 3.21427 3.28165 3.34839 3.43641 3.53355 3.54344 3.60471 3.64623 3.66451 3.69478 -19.25587 -14.50701 -14.50081 -14.40200 -14.39701 -10.35028 -10.34808 -10.34800 -10.32658 -10.30655 -10.28256 -10.27990 -10.26289 -6.82612 -1.13438 -1.12183 -1.00042 -0.99726 -0.90728 -0.86749 -0.81582 -0.76836 -0.75652 -0.75061 -0.71875 -0.66650 -0.63341 -0.62512 -0.62090 -0.58917 -0.56756 -0.55361 -0.54339 -0.54107 -0.53593 -0.52799 -0.52425 -0.49405 -0.47644 -0.47096 -0.44974 -0.43515 -0.43158 -0.42172 -0.40628 -0.40180 -0.36530 -0.34140 -0.32688 -0.29724 -0.21365 0.05086 0.09450 0.11330 0.12444 0.14903 0.15188 0.16099 0.17459 0.18142 0.18511 0.19613 0.20709 0.21430 0.22375 0.22948 0.23354 0.24603 0.25795 0.26212 0.27277 0.27481 0.29686 0.30731 0.33433 0.33465 0.34790 0.35231 0.38841 0.39739 0.41748 0.43859 0.44632 0.47006 0.48737 0.50997 0.51597 0.52668 0.54484 0.54689 0.55341 0.55857 0.56711 0.57562 0.59129 0.59987 0.60299 0.62904 0.63833 0.64291 0.64788 0.65568 0.66269 0.68314 0.68680 0.71019 0.71703 0.72664 0.73585 0.74405 0.75064 0.75696 0.76623 0.77147 0.77640 0.78433 0.79679 0.80361 0.81441 0.81825 0.83847 0.84044 0.84930 0.85637 0.89282 0.91030 0.92365 0.93120 0.95522 0.96842 0.98257 1.00870 1.02673 1.04705 1.06148 1.07427 1.09109 1.09503 1.12104 1.15461 1.15864 1.17922 1.19572 1.21094 1.22890 1.23232 1.23985 1.25000 1.28430 1.30552 1.31359 1.32627 1.34764 1.36751 1.37923 1.38498 1.40479 1.41690 1.44452 1.47858 1.48983 1.50673 1.52182 1.57678 1.60503 1.62219 1.63133 1.65240 1.67534 1.68320 1.71785 1.74182 1.77292 1.77635 1.79170 1.79620 1.80783 1.82286 1.83447 1.84386 1.86232 1.86926 1.88270 1.89494 1.90901 1.91900 1.92286 1.93301 1.94825 1.96329 1.97527 1.98345 1.99504 2.01394 2.01770 2.02372 2.04188 2.05242 2.06425 2.09136 2.10241 2.10833 2.11577 2.11836 2.12626 2.13673 2.15262 2.17362 2.22339 2.22639 2.25483 2.28838 2.31081 2.31411 2.32366 2.34490 2.37036 2.37902 2.39662 2.43534 2.44026 2.46453 2.48789 2.50584 2.54192 2.57607 2.58127 2.59964 2.65982 2.67151 2.72859 2.74355 2.74981 2.76602 2.77687 2.81796 2.82539 2.83650 2.84280 2.87825 2.90365 2.91738 2.92820 2.95988 2.96450 2.98226 2.98717 3.00422 3.01142 3.01448 3.03618 3.13518 3.15274 3.17524 3.18738 3.21530 3.21593 3.28783 3.34949 3.43867 3.53584 3.54587 3.60685 3.65083 3.66508 3.69574 2-A. -1.53501715e+00 -1.75261938e-01 3.80768555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9016 -0.4455 0.9678 4.0445 -65.6345 -83.9093 -83.2179 1.1355 -3.2975 7.9883 11.9527 -6.3220 -5.6307 1.1355 -3.2975 7.9883 -35.4541 -3.8144 -1.3825 -22.5397 -0.9983 2.6044 3.4988 1.8050 8.2098 -10.5102 -1920.4222 -1231.2173 -330.6776 -42.9162 -62.1214 25.7954 56.5888 -19.3202 35.1847 -519.8462 -426.4737 -252.3368 26.0908 8.6556 -6.2382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -631.6493393 0.775828 0. 0.750151 4.002E-9 1.198E-5 7.263416,-6.9961426,-0.2672733,4.8768008,-3.4590571,3.8281211 C01 [X(C8H14B1N4O1)] -1.4292121 -0.5677865 0.4085955 0.000007057 -0.000004448 -0.000026909 0.000001921 0.000004564 0.000019435 -0.000006009 -0.000001753 0.000005738 0.000004101 -0.000004097 0.000005592 -0.000051307 -0.000017728 0.000005037 -0.000000418 0.000003164 0.000000542 -0.000001057 0.000002274 0.000001163 -0.000003410 0.000003259 -0.000003192 0.000032787 0.000008220 -0.000009027 0.000000158 0.000002517 -0.000012524 0.000009291 -0.000009170 0.000004836 -0.000002927 -0.000000435 -0.000005456 0.000035604 -0.000017114 0.000012538 0.000001797 0.000004570 0.000000289 -0.000028214 0.000012194 0.000003775 0.000004218 -0.000001797 0.000001468 0.000003831 -0.000007901 0.000000173 -0.000000587 -0.000000298 -0.000000611 -0.000000030 -0.000002419 -0.000001162 -0.000028006 0.000040814 0.000001646 -0.000007363 0.000001756 0.000005892 0.000005630 0.000002890 -0.000005459 0.000015502 -0.000012969 0.000000118 -0.000005449 0.000002484 0.000000222 0.000012685 -0.000002632 -0.000002326 -0.000002625 -0.000003113 -0.000002350 0.000000824 -0.000000954 0.000000290 0.000001996 -0.000001879 0.000000262 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.478,.1581,-.0839;-2.6012,.2867,.6771;-3.5318,-.6855,.3569;-2.9855,-1.4367,-.6301;-1.7431,-.8901,-.9127;-2.7238,1.0517,1.3264;-4.5009,-.7536,.8408;-3.3832,-2.2938,-1.164;-.9925,-1.3465,-1.4238;.8048,-.8609,.8592;1.5907,-.2305,1.2947;.1398,-1.2968,1.614;1.1573,-1.7322,-.1815;.6012,-2.6436,-.4191;2.1358,-1.481,-1.1037;3.2973,-.8373,-.6457;3.1109,.2077,-.3435;3.7352,-1.3752,.2144;4.0168,-.8432,-1.4759;-.1087,.8626,.162;1.1037,2.7127,.8724;1.534,2.4078,-.371;.0029,1.9079,1.215;-.1377,1.7188,2.1989;.76,1.3825,-.9176;1.1226,.8416,-1.69;2.3093,2.9141,-.9451;1.4572,3.514,1.5195; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 78 C1[X(C8H14BN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.478,.1581,-.0839;-2.6012,.2867,.6771;-3.5318,-.6855,.3569;-2.9855,-1.4367,-.6301;-1.7431,-.8901,-.9127;-2.7238,1.0517,1.3264;-4.5009,-.7536,.8408;-3.3832,-2.2938,-1.164;-.9925,-1.3465,-1.4238;.8048,-.8609,.8592;1.5907,-.2305,1.2947;.1398,-1.2968,1.614;1.1573,-1.7322,-.1815;.6012,-2.6436,-.4191;2.1358,-1.481,-1.1037;3.2973,-.8373,-.6457;3.1109,.2077,-.3435;3.7352,-1.3752,.2144;4.0168,-.8432,-1.4759;-.1087,.8626,.162;1.1037,2.7127,.8724;1.534,2.4078,-.371;.0029,1.9079,1.215;-.1377,1.7188,2.1989;.76,1.3825,-.9176;1.1226,.8416,-1.69;2.3093,2.9141,-.9451;1.4572,3.514,1.5195; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_OMe_TS_2.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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 23 25 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 23 25 22 23 28 25 27 24 26 1.3628 1.3624 1.5594 1.3834 1.0109 1.3554 1.0853 1.3865 1.0853 1.0164 1.0976 1.0963 1.4023 2.0715 1.0938 1.3678 1.4048 1.1037 1.105 1.0986 1.488 1.48 1.3505 1.406 1.089 1.3961 1.0895 1.0117 1.0103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 23 22 22 23 21 21 25 20 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 23 25 23 25 25 23 28 28 25 27 27 21 24 24 22 26 26 104.5941 126.3758 127.9036 111.0305 122.0054 126.7975 106.6764 122.7879 130.5273 106.9232 130.4114 122.6492 110.7131 120.5192 125.9609 112.9254 118.1195 88.3614 114.6062 107.162 112.2101 123.4432 124.4759 111.7349 117.1228 112.5472 110.9991 107.0233 108.3462 108.8246 109.0285 93.6932 119.6576 123.9953 108.2519 106.1972 103.0271 110.1594 127.5732 122.0381 110.4625 127.3728 121.9656 106.7597 123.1279 116.9243 107.3246 125.4703 119.5751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 10 10 25 25 1 1 10 10 23 23 23 23 28 28 22 22 28 28 21 21 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 25 3 6 3 6 4 9 4 9 10 23 25 10 23 25 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 23 25 1 23 25 1 23 25 16 16 17 18 19 21 24 21 24 21 24 22 26 22 26 22 26 25 27 25 27 20 24 20 24 20 26 20 26 1.7359 -173.8711 -166.856 17.5371 -2.5304 -164.6475 165.8254 3.7084 105.5819 -7.8659 -142.0423 -60.3786 -173.8264 51.9971 -0.3077 -179.3563 175.0396 -4.0091 -1.2461 -179.7804 177.7017 -0.8326 2.4186 163.3429 -178.9068 -17.9825 155.382 -31.9355 18.4529 -168.8646 -104.0635 68.619 -162.7421 -39.8266 70.2306 -49.2253 73.6902 -176.2526 77.4157 -159.6688 -49.6116 38.1661 -148.4037 -68.1148 53.5142 172.3799 -156.8287 63.5997 97.7547 -41.8169 -14.4417 -154.0133 154.4053 -56.6031 -99.5257 49.466 14.1752 163.1669 -0.5918 174.3108 -175.1217 -0.2191 9.8647 152.3395 -175.2488 -32.774 -9.0109 -160.168 175.7632 24.6062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03293 0.00207 0.00348 0.00376 0.00495 0.00550 0.00579 0.00616 0.00796 0.00929 0.01059 0.01223 0.01238 0.01287 0.01649 0.01871 0.02351 0.03011 0.03497 0.03914 0.03956 0.04194 0.05135 0.05268 0.05775 0.07098 0.07416 0.08115 0.08534 0.08599 0.08874 0.09683 0.09835 0.10241 0.10491 0.10664 0.10990 0.11057 0.12271 0.13097 0.13466 0.17104 0.18755 0.18990 0.19609 0.20483 0.22964 0.23348 0.24545 0.26872 0.27448 0.28682 0.29426 0.33014 0.33564 0.34186 0.34726 0.34878 0.35255 0.36095 0.36599 0.37157 0.37281 0.37594 0.38456 0.38480 0.39283 0.42353 0.43006 0.44953 0.45379 0.46740 0.47824 0.48540 0.48863 0.51714 0.53836 0.57640 R14 D28 D48 D54 D27 1 0.70584 0.20241 -0.19335 0.19318 0.19081 D11 A18 D14 R13 D53 Angle between quadratic step and forces= 68.68 degrees. 1 2 0.00064296 0.00000034 0.00000021 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.57533 2.57449 2.94678 2.61418 1.91028 2.56127 2.05095 2.62009 2.05086 1.92063 2.07423 2.07172 2.64999 3.91457 2.06689 2.58479 2.65463 2.08564 2.08809 2.07599 2.81187 2.79685 2.55212 2.65694 2.05784 2.63833 2.05878 1.91175 1.90913 1.82551 2.20567 2.23234 1.93785 2.12940 2.21303 1.86185 2.14305 2.27813 1.86616 2.27611 2.14063 1.93231 2.10346 2.19843 1.97092 2.06157 1.54220 2.00026 1.87033 1.95844 2.15449 2.17251 1.95014 2.04418 1.96432 1.93730 1.86791 1.89100 1.89935 1.90291 1.63525 2.08842 2.16413 1.88935 1.85349 1.79816 1.92264 2.22657 2.12997 1.92793 2.22307 2.12870 1.86331 2.14899 2.04071 1.87317 2.18987 2.08698 0.03030 -3.03462 -2.91219 0.30608 -0.04416 -2.87364 2.89420 0.06472 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0.00008 -0.00012 0.00002 0.00006 -0.00009 -0.00005 0.00001 0.00018 -0.00004 0.00013 -0.00003 0.00057 -0.00019 0.00041 0.00029 -0.00115 0.00081 -0.00062 0.00070 -0.00073 0.00050 0.00032 0.00031 0.00053 0.00035 0.00034 0.00050 0.00031 0.00030 0.00168 0.00040 -0.00034 -0.00035 -0.00034 -0.00028 -0.00044 -0.00008 -0.00024 -0.00002 -0.00018 0.00015 -0.00048 0.00010 -0.00052 0.00005 -0.00057 0.00007 0.00006 0.00001 -0.00000 -0.00003 0.00014 0.00003 0.00020 -0.00007 0.00055 -0.00006 0.00056 2.57535 2.57448 2.94692 2.61420 1.91029 2.56129 2.05095 2.62007 2.05086 1.92064 2.07426 2.07174 2.65007 3.91423 2.06689 2.58478 2.65465 2.08564 2.08808 2.07599 2.81185 2.79689 2.55213 2.65692 2.05784 2.63836 2.05878 1.91175 1.90914 1.82549 2.20537 2.23256 1.93786 2.12938 2.21303 1.86185 2.14306 2.27813 1.86614 2.27611 2.14064 1.93235 2.10339 2.19865 1.97084 2.06142 1.54253 2.00011 1.87042 1.95856 2.15446 2.17239 1.95016 2.04411 1.96431 1.93729 1.86793 1.89100 1.89934 1.90291 1.63516 2.08830 2.16435 1.88931 1.85345 1.79819 1.92265 2.22658 2.12997 1.92795 2.22306 2.12870 1.86331 2.14906 2.04076 1.87312 2.18967 2.08690 0.03026 -3.03456 -2.91175 0.30662 -0.04412 -2.87422 2.89368 0.06358 1.84205 -0.13784 -2.47986 -1.05387 -3.03376 0.90740 -0.00535 -3.13030 3.05493 -0.07002 -0.02174 -3.13758 3.10144 -0.01440 0.04218 2.85144 -3.12270 -0.31344 2.71221 -0.55852 0.32287 -2.94787 -1.81555 1.19690 -2.83988 -0.69479 1.22607 -0.85861 1.28648 -3.07585 1.35165 -2.78644 -0.86558 0.66781 -2.58974 -1.18916 0.93365 3.00826 -2.73746 1.10958 1.70607 -0.73008 -0.25208 -2.68822 2.69503 -0.98839 -1.73695 0.86282 0.24746 2.84722 -0.01026 3.04235 -3.05644 -0.00383 0.17214 2.65897 -3.05864 -0.57182 -0.15734 -2.79490 3.06758 0.43002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002554 0.000643 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.307703e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 266 A 266 448 280 52 51 902.4157284182 28 28 28 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 -0.0220286713 0.000000 1.362808 0.000000 2.263639 1.383367 0.000000 2.261539 2.197004 1.355367 0.000000 1.362360 2.156131 2.203047 1.386493 0.000000 2.083124 1.010877 2.147288 3.176330 3.121906 0.000000 3.289986 2.172030 1.085316 2.219611 3.270944 2.579359 0.000000 3.287650 3.265032 2.218550 1.085270 2.173418 4.222545 2.764192 0.000000 2.072516 3.109608 3.171162 2.147176 1.016355 4.038953 4.217726 2.584689 0.000000 2.671871 3.598769 4.369060 4.112870 3.103515 4.040678 5.306750 4.866802 2.945839 0.000000 3.386495 4.268634 5.227451 5.108960 4.052342 4.501073 6.130809 5.919660 3.912607 1.097634 0.000000 2.759871 3.301318 3.928658 3.850062 3.177204 3.714614 4.735888 4.595958 3.242324 1.096309 1.828710 0.000000 3.244634 4.351985 4.834540 4.177456 3.107352 5.008664 5.832450 4.679404 2.512641 1.402312 2.149928 2.109177 0.000000 3.505065 4.477096 4.638769 3.790225 2.968873 5.268584 5.584885 4.068568 2.287320 2.203029 3.120761 2.481924 1.093751 0.000000 4.097083 5.360520 5.906542 5.143301 3.928202 5.994596 6.953779 5.578844 3.147423 2.451307 2.759165 3.376898 1.367812 2.043333 0.000000 4.910237 6.148693 6.904005 6.311395 5.047729 6.611463 7.939073 6.857120 4.389431 2.911747 2.654423 3.909929 2.365646 3.253204 1.404772 0.000000 4.596483 5.803104 6.738942 6.320771 5.008964 6.127321 7.763075 7.007437 4.518858 2.811870 2.277404 3.862990 2.757913 3.799234 2.092960 1.103675 0.000000 5.442242 6.567117 7.301065 6.773867 5.614022 6.988944 8.283248 7.308644 5.003558 3.044323 2.660158 3.859033 2.632501 3.439779 2.075292 1.104970 1.790746 0.000000 5.756186 7.050598 7.769544 7.078171 5.787549 7.541845 8.827600 7.547362 5.034795 3.971179 3.733290 4.978395 3.262336 4.003114 2.020849 1.098566 1.790922 1.794255 0.000000 1.559370 2.609523 3.761918 3.766987 2.626381 2.868846 4.729049 4.737457 2.859370 2.071502 2.316438 2.614047 2.907528 3.624253 3.483096 3.891415 3.324171 4.448204 4.755249 0.000000 3.755702 4.432827 5.770721 6.016371 4.926507 4.196977 6.589948 7.024552 5.113080 3.586101 3.012908 4.189898 4.568415 5.532640 4.749382 4.440553 3.432448 4.905968 5.161820 2.323239 0.000000 3.770391 4.764219 5.980050 5.939188 4.680708 4.780061 6.919749 6.849358 4.646175 3.567899 3.120621 4.428138 4.161462 5.137090 4.002748 3.703438 2.706976 4.415820 4.237250 2.317403 1.350524 0.000000 2.634761 3.114356 4.467252 4.849935 3.924856 2.860129 5.244788 5.897480 4.306476 2.904471 2.664585 3.232367 4.066107 4.872839 4.627092 4.674552 3.870259 5.070519 5.560646 1.487978 1.405993 2.260427 0.000000 3.072952 3.230447 4.549012 5.105947 4.366400 2.809637 5.195634 6.159841 4.821910 3.055784 2.757611 3.084326 4.387762 5.141021 5.129701 5.140453 4.393160 5.339496 6.109591 2.209723 2.070849 3.142173 1.011657 0.000000 2.683831 3.878377 4.931604 4.696773 3.380840 4.157162 5.944067 5.544588 3.282543 2.862173 2.861117 3.737977 3.225067 4.059990 3.182282 3.382202 2.690025 4.211696 3.983994 1.480030 2.256429 1.396144 2.323230 3.260573 0.000000 3.132111 4.447271 5.309015 4.815703 3.437314 4.892640 6.369735 5.514552 3.054904 3.081890 3.205737 4.056495 2.983489 3.746204 2.600899 2.939123 2.483535 3.920039 3.355711 2.224057 3.172838 2.088583 3.290884 4.181032 1.010267 0.000000 4.762388 5.800640 6.983567 6.860275 5.558243 5.827498 7.938468 7.718452 5.411414 4.446303 3.926975 5.383975 4.847476 5.837992 4.401350 3.890810 2.885967 4.666452 4.161058 3.358690 2.190214 1.089459 3.316281 4.159397 2.178680 2.501621 0.000000 4.737918 5.253151 6.623990 6.990565 5.962642 4.855971 7.360119 8.022553 6.187778 4.472289 3.753563 4.988814 5.523202 6.512037 5.682534 5.196873 4.139644 5.549484 5.874404 3.365238 1.088962 2.191645 2.187938 2.495543 3.311917 4.189798 2.675849 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.4064,.2794,-.2364;-2.5355,.8206,.3017;-3.6073,-.0457,.1811;-3.1445,-1.1513,-.4517;-1.8052,-.9259,-.7305;-2.5571,1.7638,.6646;-4.603,.1982,.5373;-3.6579,-2.0622,-.7426;-1.1199,-1.6342,-.979;.5744,-.7215,1.2514;1.4325,-.1144,1.5674;-.2109,-.7805,2.014;.8285,-1.9264,.5804;.1294,-2.7673,.5661;1.8981,-2.1427,-.2443;3.1252,-1.5744,.1359;3.1174,-.4723,.0775;3.3941,-1.8661,1.1672;3.8865,-1.9606,-.5556;.0503,.8034,-.0491;1.5358,2.5714,.206;1.9862,1.8175,-.82;.2828,2.1025,.6382;.0416,2.2664,1.607;1.0735,.804,-1.1184;1.3809,-.0073,-1.6361;2.8804,1.9834,-1.4199;1.9876,3.4738,.6153; 0.9658555 0.5638938 0.4054800 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -631.649339271446 -631.649339271 1 0.7758 6.250505687332e+02 -3.273928956480e+03 1.114835348729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145564090 LenY= 3145485249 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. 0.7758 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2545012168. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 1.93D+02 8.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 1.73D+01 8.57D-01. 84 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 5.46D-01 1.25D-01. 84 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 1.08D-02 2.53D-02. 84 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 1.27D-04 1.42D-03. 84 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 1.28D-06 9.85D-05. 84 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 1.16D-08 7.71D-06. 59 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 9.02D-11 7.45D-07. 11 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 7.28D-13 8.45D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.15D-09 XBig12= 6.81D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.03D-15 Solved reduced A of dimension 661 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.60 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -631.6493393 0.775828 0. 0.750151 1.756E-9 1.198E-5 0.2299177 0.2440169 -631.4053224 -631.4043782 -631.4609572 7.2634152,-6.9961429,-0.2672723,4.8768,-3.4590563,3.8281212 C01 [X(C8H14B1N4O1)] -1.4292124 -0.5677863 0.4085958 2.3932399 -0.2139379 0.2298212 1.4148598 -0.2816111 0.2643967 0.1101931 0.1670431 0.2489029 -1.5054908 -0.037124 -0.2379025 0.3361132 -0.3927086 -0.1754452 1.3917768 -0.2268498 -0.209515 0.0134746 0.197184 0.1085883 -0.087049 0.2142934 0.2087216 -0.0531981 0.1789233 0.0272722 -0.0588591 0.0844176 -0.2528021 -0.0288779 -0.0764063 -0.0480651 0.0707165 0.035743 0.0572562 -0.2812403 -0.0390504 0.117654 -1.1765573 -0.0622104 -0.0964089 -1.3828918 -0.0734847 -0.6537918 0.1665225 -0.0386726 -0.0320912 -0.1200185 0.2551352 -0.0312395 -0.1496902 0.0420327 0.2690261 0.0383353 -0.030516 0.0352019 -0.0357289 0.1307524 -0.0331664 0.031739 -0.0302756 0.1229441 0.0640431 -0.0318894 0.0072391 -0.0473658 0.093379 -0.0411439 0.0153048 -0.0575294 0.1123058 0.0765848 0.0906496 0.0860485 -0.1189444 0.1517524 -0.0607414 0.1275065 0.0523237 0.3467534 0.9394266 0.0435187 0.1662029 -2.1670855 -0.3066822 -0.4700207 -0.347833 0.0358766 -0.2032618 -0.2128002 -0.0742577 -0.0758516 0.160161 0.0949224 -0.0075399 -0.2842241 -0.0316345 -0.0278523 -0.0883354 -0.0529525 0.0689043 0.0678687 0.0154942 0.0676924 -0.0918121 0.0537215 -0.0679476 0.6118821 -0.0564898 -0.5151484 1.6745995 -0.1319819 0.3488317 -0.1199763 0.3533128 0.4500528 -0.0778714 -0.0927026 0.0311434 -0.0027402 -0.0496561 -0.0484416 0.0069717 -0.0511352 0.0620262 -1.8232007 0.2259784 0.2675488 -0.8699091 -0.1562885 0.0095348 1.003025 -0.3970759 -0.5847544 1.042832 -0.0793134 -0.0102419 0.5152095 0.1467492 -0.0236105 0.2534954 -0.0451629 0.2905612 -0.0100642 0.0341322 0.0060965 -0.0849264 -0.0443435 -0.0066924 -0.0885517 -0.0128208 0.0147637 -0.0983087 0.0189489 -0.0106484 0.0462671 -0.0276457 0.0733607 -0.2185109 0.1120563 -0.048551 -0.1138623 0.0066071 0.0759653 -0.0239767 0.0781707 -0.0057349 0.1529532 -0.01646 -0.0524224 -1.0172653 0.4095095 -0.2265248 1.0987459 1.4046707 0.1967994 -0.6807326 -0.1472175 0.2593811 0.2163179 0.0722564 -0.4284269 0.2986788 -0.0060066 -0.0948765 -0.212255 -0.0052372 -0.0202198 -0.0547894 0.2483047 0.2771941 0.2274813 0.2077058 0.3182252 0.0372987 0.17003 0.2171371 -0.3909301 0.1388185 0.5738195 -0.4992567 -0.8813756 -0.0814087 -0.0214265 -0.3694116 -0.4029381 0.124631 -0.1447809 -0.0924879 -0.0371976 0.2649657 0.1330067 0.0311148 0.0245002 0.1051204 -0.1902645 -0.4088535 -0.331081 -0.3805698 -0.8280944 -0.187603 0.4150919 0.3944081 -0.6623322 0.1190293 -0.0849199 0.0914366 0.0343464 0.1791939 -0.1271536 -0.0683382 -0.1050324 0.2485016 0.041811 -0.1125499 0.0441628 -0.1050105 0.0431782 0.0282545 0.0858983 0.0220976 0.0412014 0.0751522 -0.0723149 0.0261795 -0.0891173 -0.0353522 -0.1095315 -0.0136454 -0.0727415 0.0603804 221.2212054|-0.288481|137.4191008|-4.1822507|17.7880151|108.1642665 0.000007058 -0.000004462 -0.000026913 0.000001925 0.000004564 0.000019434 -0.000006005 -0.000001755 0.000005732 0.000004114 -0.000004085 0.000005595 -0.000051316 -0.000017726 0.000005050 -0.000000417 0.000003157 0.000000534 -0.000001054 0.000002274 0.000001162 -0.000003410 0.000003260 -0.000003192 0.000032777 0.000008225 -0.000009027 0.000000157 0.000002517 -0.000012516 0.000009287 -0.000009173 0.000004833 -0.000002924 -0.000000434 -0.000005460 0.000035599 -0.000017111 0.000012562 0.000001791 0.000004555 0.000000285 -0.000028203 0.000012193 0.000003754 0.000004229 -0.000001790 0.000001475 0.000003829 -0.000007903 0.000000172 -0.000000589 -0.000000299 -0.000000612 -0.000000030 -0.000002420 -0.000001164 -0.000028009 0.000040859 0.000001658 -0.000007400 0.000001742 0.000005914 0.000005617 0.000002873 -0.000005468 0.000015532 -0.000012978 0.000000113 -0.000005443 0.000002490 0.000000195 0.000012688 -0.000002638 -0.000002315 -0.000002627 -0.000003105 -0.000002344 0.000000831 -0.000000948 0.000000285 0.000001996 -0.000001883 0.000000257 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.478,.1581,-.0839;-2.6012,.2867,.6771;-3.5318,-.6855,.3569;-2.9855,-1.4367,-.6301;-1.7431,-.8901,-.9127;-2.7238,1.0517,1.3264;-4.5009,-.7536,.8408;-3.3832,-2.2938,-1.164;-.9925,-1.3465,-1.4238;.8048,-.8609,.8592;1.5907,-.2305,1.2947;.1398,-1.2968,1.614;1.1573,-1.7322,-.1815;.6012,-2.6436,-.4191;2.1358,-1.481,-1.1037;3.2973,-.8373,-.6457;3.1109,.2077,-.3435;3.7352,-1.3752,.2144;4.0168,-.8432,-1.4759;-.1087,.8626,.162;1.1037,2.7127,.8724;1.534,2.4078,-.371;.0029,1.9079,1.215;-.1377,1.7188,2.1989;.76,1.3825,-.9176;1.1226,.8416,-1.69;2.3093,2.9141,-.9451;1.4572,3.514,1.5195; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C8H14BN4O)] 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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.478,.1581,-.0839;-2.6012,.2867,.6771;-3.5318,-.6855,.3569;-2.9855,-1.4367,-.6301;-1.7431,-.8901,-.9127;-2.7238,1.0517,1.3264;-4.5009,-.7536,.8408;-3.3832,-2.2938,-1.164;-.9925,-1.3465,-1.4238;.8048,-.8609,.8592;1.5907,-.2305,1.2947;.1398,-1.2968,1.614;1.1573,-1.7322,-.1815;.6012,-2.6436,-.4191;2.1358,-1.481,-1.1037;3.2973,-.8373,-.6457;3.1109,.2077,-.3435;3.7352,-1.3752,.2144;4.0168,-.8432,-1.4759;-.1087,.8626,.162;1.1037,2.7127,.8724;1.534,2.4078,-.371;.0029,1.9079,1.215;-.1377,1.7188,2.1989;.76,1.3825,-.9176;1.1226,.8416,-1.69;2.3093,2.9141,-.9451;1.4572,3.514,1.5195; chk=86_OMe_TS_2.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_OMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 714 A 630 A 630 952 714 52 51 902.4157284182 28 28 28 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 -0.0220286713 0.000000 1.362808 0.000000 2.263639 1.383367 0.000000 2.261539 2.197004 1.355367 0.000000 1.362360 2.156131 2.203047 1.386493 0.000000 2.083124 1.010877 2.147288 3.176330 3.121906 0.000000 3.289986 2.172030 1.085316 2.219611 3.270944 2.579359 0.000000 3.287650 3.265032 2.218550 1.085270 2.173418 4.222545 2.764192 0.000000 2.072516 3.109608 3.171162 2.147176 1.016355 4.038953 4.217726 2.584689 0.000000 2.671871 3.598769 4.369060 4.112870 3.103515 4.040678 5.306750 4.866802 2.945839 0.000000 3.386495 4.268634 5.227451 5.108960 4.052342 4.501073 6.130809 5.919660 3.912607 1.097634 0.000000 2.759871 3.301318 3.928658 3.850062 3.177204 3.714614 4.735888 4.595958 3.242324 1.096309 1.828710 0.000000 3.244634 4.351985 4.834540 4.177456 3.107352 5.008664 5.832450 4.679404 2.512641 1.402312 2.149928 2.109177 0.000000 3.505065 4.477096 4.638769 3.790225 2.968873 5.268584 5.584885 4.068568 2.287320 2.203029 3.120761 2.481924 1.093751 0.000000 4.097083 5.360520 5.906542 5.143301 3.928202 5.994596 6.953779 5.578844 3.147423 2.451307 2.759165 3.376898 1.367812 2.043333 0.000000 4.910237 6.148693 6.904005 6.311395 5.047729 6.611463 7.939073 6.857120 4.389431 2.911747 2.654423 3.909929 2.365646 3.253204 1.404772 0.000000 4.596483 5.803104 6.738942 6.320771 5.008964 6.127321 7.763075 7.007437 4.518858 2.811870 2.277404 3.862990 2.757913 3.799234 2.092960 1.103675 0.000000 5.442242 6.567117 7.301065 6.773867 5.614022 6.988944 8.283248 7.308644 5.003558 3.044323 2.660158 3.859033 2.632501 3.439779 2.075292 1.104970 1.790746 0.000000 5.756186 7.050598 7.769544 7.078171 5.787549 7.541845 8.827600 7.547362 5.034795 3.971179 3.733290 4.978395 3.262336 4.003114 2.020849 1.098566 1.790922 1.794255 0.000000 1.559370 2.609523 3.761918 3.766987 2.626381 2.868846 4.729049 4.737457 2.859370 2.071502 2.316438 2.614047 2.907528 3.624253 3.483096 3.891415 3.324171 4.448204 4.755249 0.000000 3.755702 4.432827 5.770721 6.016371 4.926507 4.196977 6.589948 7.024552 5.113080 3.586101 3.012908 4.189898 4.568415 5.532640 4.749382 4.440553 3.432448 4.905968 5.161820 2.323239 0.000000 3.770391 4.764219 5.980050 5.939188 4.680708 4.780061 6.919749 6.849358 4.646175 3.567899 3.120621 4.428138 4.161462 5.137090 4.002748 3.703438 2.706976 4.415820 4.237250 2.317403 1.350524 0.000000 2.634761 3.114356 4.467252 4.849935 3.924856 2.860129 5.244788 5.897480 4.306476 2.904471 2.664585 3.232367 4.066107 4.872839 4.627092 4.674552 3.870259 5.070519 5.560646 1.487978 1.405993 2.260427 0.000000 3.072952 3.230447 4.549012 5.105947 4.366400 2.809637 5.195634 6.159841 4.821910 3.055784 2.757611 3.084326 4.387762 5.141021 5.129701 5.140453 4.393160 5.339496 6.109591 2.209723 2.070849 3.142173 1.011657 0.000000 2.683831 3.878377 4.931604 4.696773 3.380840 4.157162 5.944067 5.544588 3.282543 2.862173 2.861117 3.737977 3.225067 4.059990 3.182282 3.382202 2.690025 4.211696 3.983994 1.480030 2.256429 1.396144 2.323230 3.260573 0.000000 3.132111 4.447271 5.309015 4.815703 3.437314 4.892640 6.369735 5.514552 3.054904 3.081890 3.205737 4.056495 2.983489 3.746204 2.600899 2.939123 2.483535 3.920039 3.355711 2.224057 3.172838 2.088583 3.290884 4.181032 1.010267 0.000000 4.762388 5.800640 6.983567 6.860275 5.558243 5.827498 7.938468 7.718452 5.411414 4.446303 3.926975 5.383975 4.847476 5.837992 4.401350 3.890810 2.885967 4.666452 4.161058 3.358690 2.190214 1.089459 3.316281 4.159397 2.178680 2.501621 0.000000 4.737918 5.253151 6.623990 6.990565 5.962642 4.855971 7.360119 8.022553 6.187778 4.472289 3.753563 4.988814 5.523202 6.512037 5.682534 5.196873 4.139644 5.549484 5.874404 3.365238 1.088962 2.191645 2.187938 2.495543 3.311917 4.189798 2.675849 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,23,25;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.4064,.2794,-.2364;-2.5355,.8206,.3017;-3.6073,-.0457,.1811;-3.1445,-1.1513,-.4517;-1.8052,-.9259,-.7305;-2.5571,1.7638,.6646;-4.603,.1982,.5373;-3.6579,-2.0622,-.7426;-1.1199,-1.6342,-.979;.5744,-.7215,1.2514;1.4325,-.1144,1.5674;-.2109,-.7805,2.014;.8285,-1.9264,.5804;.1294,-2.7673,.5661;1.8981,-2.1427,-.2443;3.1252,-1.5744,.1359;3.1174,-.4723,.0775;3.3941,-1.8661,1.1672;3.8865,-1.9606,-.5556;.0503,.8034,-.0491;1.5358,2.5714,.206;1.9862,1.8175,-.82;.2828,2.1025,.6382;.0416,2.2664,1.607;1.0735,.804,-1.1184;1.3809,-.0073,-1.6361;2.8804,1.9834,-1.4199;1.9876,3.4738,.6153; 0.9658555 0.5638938 0.4054800 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= 709 709 709 709 709 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -632.009532961481 -632.172775024307 -0.163242062826 -632.342533257381 -0.169758233073 -632.342841553020 -0.000308295639 -632.342902015744 -0.000060462724 -632.342909999019 -0.000007983275 -632.342911073968 -0.000001074950 -632.342911258352 -0.000000184384 -632.342911321061 -0.000000062709 -632.342911338050 -0.000000016988 -632.342911341446 -0.000000003396 -632.342911342710 -0.000000001264 -632.342911343060 -0.000000000350 -632.342911343211 -0.000000000151 -632.342911343263 -0.000000000052 -632.342911343281 -0.000000000019 -632.342911343 16 0.7754 6.290320682104e+02 -3.278950331701e+03 1.115181652400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144693010 LenY= 3144182500 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. 0.7754 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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 0.02107 0.01114 -0.00381 0.00299 0.04019 -0.00136 0.00002 -0.00050 -0.00139 -0.04890 0.00696 0.00533 0.03344 -0.00778 0.02569 0.00850 0.00064 0.00116 -0.00028 0.01551 -0.00053 -0.00203 0.00487 0.00113 0.01623 0.00037 -0.00018 0.00006 23.69107 3.60048 -4.28792 3.35688 12.98405 -6.08512 0.06792 -2.22082 -6.19305 -54.97523 31.09132 23.83540 37.59309 -34.75357 -15.57402 9.55258 2.86498 5.20698 -1.24437 22.25179 -0.59910 -2.28750 1.57250 5.05300 5.24416 1.65546 -0.79254 0.26053 8.45356 1.28474 -1.53004 1.19782 4.63303 -2.17132 0.02423 -0.79245 -2.20983 -19.61653 11.09415 8.50506 13.41415 -12.40094 -5.55720 3.40860 1.02229 1.85798 -0.44402 7.93999 -0.21377 -0.81624 0.56111 1.80303 1.87125 0.59071 -0.28280 0.09296 7.90249 1.20099 -1.43030 1.11973 4.33101 -2.02978 0.02265 -0.74079 -2.06578 -18.33776 10.37095 7.95063 12.53970 -11.59254 -5.19493 3.18640 0.95565 1.73686 -0.41508 7.42240 -0.19984 -0.76303 0.52453 1.68550 1.74926 0.55220 -0.26436 0.08690 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 -0.136236 -0.102149 0.007709 -0.010403 -0.095895 -0.008371 0.002590 0.000790 0.005380 0.002848 -0.004246 -0.003114 -0.116394 0.005841 -0.165083 0.013577 0.003421 0.007181 0.005867 -0.038863 -0.002679 0.003892 -0.019574 -0.004415 0.012537 -0.003382 0.000891 -0.000517 -0.003891 -0.083430 0.006659 -0.006150 -0.088893 0.008555 -0.000516 0.001075 -0.000074 0.017231 0.002728 0.002444 -0.134698 0.007162 0.031760 -0.002578 0.000355 -0.004474 -0.003329 0.027236 0.001765 -0.004859 0.059176 0.000033 -0.019495 0.002106 -0.000246 0.001598 0.140127 0.185579 -0.014368 0.016553 0.184788 -0.000183 -0.002074 -0.001865 -0.005307 -0.020079 0.001518 0.000670 0.251091 -0.013003 0.133323 -0.010999 -0.003776 -0.002707 -0.002538 0.011627 0.000915 0.000967 -0.039602 0.004383 0.006958 0.001276 -0.000645 -0.001081 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 0.016711 -0.012019 0.003233 0.005061 0.000592 -0.003497 0.000099 0.003424 -0.014898 0.029358 -0.002204 -0.004001 -0.176802 0.028921 -0.074691 0.012115 0.003901 0.001284 0.000027 -0.015037 -0.002692 0.003600 -0.067061 -0.002291 -0.053151 -0.002760 0.001573 0.002026 -0.045311 0.034743 -0.006997 -0.004146 -0.003604 -0.000565 -0.000988 0.000851 0.011496 -0.042031 -0.000650 0.002451 0.332493 0.022607 0.112339 -0.001407 -0.000164 0.003231 -0.002452 0.015555 0.006265 0.002436 0.030720 -0.001826 0.074884 -0.002662 -0.001180 0.000895 -0.169188 -0.085078 0.002977 -0.018157 -0.042001 0.006504 0.000160 0.000361 -0.003178 0.052705 0.002809 0.004461 -0.314022 -0.012060 -0.280426 0.001084 -0.000509 0.000036 -0.000276 -0.065897 -0.008416 0.001581 -0.050133 0.004970 -0.052377 0.000711 -0.000655 0.000772 0.933 0.225 0.2809 -0.3398 0.8079 0.4815 -0.1186 -0.5447 0.8302 -0.1459 -0.1118 0.2576 -19.572 -14.997 34.569 -6.984 -5.351 12.335 -6.528 -5.002 11.531 1 C 13 0.5399 0.8235 0.174 0.8338 -0.495 -0.2445 0.1152 -0.2771 0.9539 -0.1093 -0.1052 0.2145 -4.215 -4.057 8.272 -1.504 -1.448 2.952 -1.406 -1.353 2.759 2 N 14 0.2881 -0.1582 0.9444 -0.4477 0.8496 0.2789 0.8465 0.5032 -0.1739 -0.017 0.0059 0.0111 -2.281 0.796 1.485 -0.814 0.284 0.53 -0.761 0.266 0.495 3 C 13 -0.376 0.8345 0.4028 0.913 0.2592 0.3151 -0.1585 -0.4862 0.8593 -0.0172 -0.0104 0.0276 -2.307 -1.395 3.703 -0.823 -0.498 1.321 -0.77 -0.465 1.235 4 C 13 0.9976 -0.0685 0.0026 0.0674 0.9866 0.1489 -0.0127 -0.1483 0.9889 -0.0959 -0.0952 0.1911 -3.7 -3.671 7.372 -1.32 -1.31 2.63 -1.234 -1.225 2.459 5 N 14 0.9674 0.2301 -0.106 0.1975 -0.4228 0.8844 -0.1587 0.8765 0.4544 -0.0091 -0.0034 0.0126 -4.877 -1.824 6.701 -1.74 -0.651 2.391 -1.627 -0.608 2.235 6 H 1 0.1993 -0.0989 0.9749 5.0E-4 0.9949 0.1008 0.9799 0.0196 -0.1983 -0.0023 -5.0E-4 0.0028 -1.223 -0.267 1.49 -0.436 -0.095 0.532 -0.408 -0.089 0.497 7 H 1 0.6797 -0.576 -0.4541 0.2458 -0.4044 0.8809 0.691 0.7104 0.1333 -0.0027 -0.0018 0.0045 -1.43 -0.957 2.387 -0.51 -0.341 0.852 -0.477 -0.319 0.796 8 H 1 0.6563 0.5051 -0.5605 0.1198 0.6637 0.7384 0.7449 -0.5517 0.3751 -0.0159 -0.0063 0.0222 -8.486 -3.361 11.846 -3.028 -1.199 4.227 -2.83 -1.121 3.951 9 H 1 0.4969 -0.5001 0.7092 0.8677 0.2959 -0.3993 -0.0102 0.8139 0.581 -0.0867 0.0322 0.0545 -11.633 4.321 7.312 -4.151 1.542 2.609 -3.88 1.441 2.439 10 C 13 0.9573 0.2878 -0.0291 0.1923 -0.5578 0.8074 -0.2161 0.7785 0.5893 -0.0049 -6.0E-4 0.0055 -2.608 -0.308 2.917 -0.931 -0.11 1.041 -0.87 -0.103 0.973 11 H 1 0.7165 0.5019 -0.4845 0.6679 -0.2931 0.684 -0.2013 0.8137 0.5453 -0.0076 0.0012 0.0064 -4.041 0.615 3.427 -1.442 0.219 1.223 -1.348 0.205 1.143 12 H 1 -0.6013 0.4962 0.6263 0.6565 0.7536 0.0332 0.4555 -0.4311 0.7788 -0.3169 -0.3025 0.6194 -42.519 -40.598 83.117 -15.172 -14.487 29.658 -14.183 -13.542 27.725 13 C 13 -0.5883 0.493 0.641 0.3287 -0.5784 0.7466 0.7388 0.6499 0.1783 -0.043 0.0063 0.0367 -22.958 3.358 19.6 -8.192 1.198 6.994 -7.658 1.12 6.538 14 H 1 0.6202 -0.5003 -0.6041 0.7495 0.6051 0.2684 0.2313 -0.6193 0.7503 -0.2143 -0.1852 0.3994 15.503 13.397 -28.901 5.532 4.781 -10.313 5.171 4.469 -9.64 15 O 17 0.2494 -0.424 0.8706 -0.3997 0.7738 0.4914 0.8821 0.4706 -0.0235 -0.0119 -0.0081 0.0201 -1.601 -1.093 2.694 -0.571 -0.39 0.961 -0.534 -0.365 0.899 16 C 13 -0.0817 0.1936 0.9777 -0.5597 0.8028 -0.2057 0.8247 0.564 -0.0428 -0.0039 -0.0022 0.0061 -2.061 -1.192 3.253 -0.735 -0.425 1.161 -0.687 -0.398 1.085 17 H 1 -0.1749 0.9478 0.2666 -0.2409 -0.3037 0.9218 0.9547 0.097 0.2815 -0.0047 -0.0036 0.0083 -2.508 -1.901 4.41 -0.895 -0.678 1.573 -0.837 -0.634 1.471 18 H 1 0.1534 0.7879 0.5964 0.2118 -0.6158 0.7589 0.9652 0.0099 -0.2613 -0.0035 -0.003 0.0065 -1.885 -1.599 3.485 -0.673 -0.571 1.243 -0.629 -0.534 1.162 19 H 1 -0.3058 0.5945 0.7436 0.9375 0.3241 0.1264 -0.1659 0.7359 -0.6565 -0.0475 -0.042 0.0894 -8.125 -7.185 15.31 -2.899 -2.564 5.463 -2.71 -2.397 5.107 20 B 11 -0.5415 0.4335 0.7204 0.7444 0.6454 0.1712 0.3907 -0.6289 0.6721 -0.0089 -0.0036 0.0124 -1.189 -0.479 1.668 -0.424 -0.171 0.595 -0.397 -0.16 0.556 21 C 13 -0.3117 0.9447 -0.1022 -0.4582 -0.0553 0.8871 0.8324 0.3234 0.4501 -0.0062 -4.0E-4 0.0066 -0.834 -0.052 0.887 -0.298 -0.019 0.316 -0.278 -0.017 0.296 22 C 13 -0.4861 0.0906 0.8692 0.7374 0.5762 0.3524 -0.4689 0.8122 -0.3469 -0.062 -0.0573 0.1193 -2.391 -2.21 4.601 -0.853 -0.789 1.642 -0.798 -0.737 1.535 23 N 14 0.9042 0.4246 -0.047 -0.3687 0.7201 -0.5878 -0.2157 0.5488 0.8076 -0.0054 -0.0029 0.0082 -2.879 -1.521 4.4 -1.027 -0.543 1.57 -0.96 -0.507 1.468 24 H 1 -0.6551 0.0967 0.7493 0.4061 0.8814 0.2413 0.6371 -0.4624 0.6167 -0.0653 -0.0583 0.1236 -2.517 -2.249 4.767 -0.898 -0.803 1.701 -0.84 -0.75 1.59 25 N 14 0.8945 0.3019 0.3297 -0.0703 -0.6333 0.7707 -0.4415 0.7126 0.5453 -0.0053 9.0E-4 0.0044 -2.825 0.498 2.327 -1.008 0.178 0.83 -0.942 0.166 0.776 26 H 1 0.6465 -0.5972 0.4748 -0.0149 0.6124 0.7904 0.7628 0.5181 -0.387 -0.0014 -0.0011 0.0026 -0.762 -0.603 1.365 -0.272 -0.215 0.487 -0.254 -0.201 0.455 27 H 1 PT9580.900S 2024-09-25T11:44:55.000 -19.25802 -14.49912 -14.49345 -14.39755 -14.39273 -10.34339 -10.33911 -10.33746 -10.31385 -10.30515 -10.27400 -10.27139 -10.25157 -6.82234 -1.14635 -1.14493 -1.01564 -1.01237 -0.92418 -0.87844 -0.83465 -0.78055 -0.76903 -0.75953 -0.72446 -0.67547 -0.64900 -0.63202 -0.62986 -0.59219 -0.57564 -0.56159 -0.54948 -0.54594 -0.54082 -0.53650 -0.53344 -0.49913 -0.48299 -0.47621 -0.45609 -0.44427 -0.43735 -0.43141 -0.41891 -0.41414 -0.37917 -0.35692 -0.34031 -0.31136 -0.23864 -0.15648 0.06625 0.08239 0.09599 0.11790 0.12870 0.13744 0.14163 0.14852 0.15292 0.16138 0.16966 0.17230 0.17613 0.19245 0.19491 0.20402 0.20831 0.21485 0.21890 0.23133 0.23326 0.24545 0.24863 0.25969 0.26551 0.27149 0.28343 0.29194 0.29841 0.30574 0.30940 0.31969 0.32510 0.33876 0.34053 0.34992 0.35761 0.36790 0.38144 0.38831 0.40012 0.40226 0.41025 0.41569 0.41854 0.42947 0.43564 0.44849 0.44976 0.45743 0.46002 0.46587 0.46784 0.47761 0.48299 0.48559 0.49036 0.49222 0.49417 0.50722 0.50947 0.51639 0.51691 0.52462 0.53506 0.53933 0.54637 0.55391 0.55645 0.56379 0.57444 0.57819 0.58127 0.58617 0.59521 0.60210 0.60534 0.61802 0.62178 0.62430 0.64063 0.64394 0.66362 0.66788 0.67377 0.68361 0.70034 0.70560 0.71095 0.72321 0.73335 0.73959 0.74465 0.74903 0.75868 0.76574 0.77014 0.78286 0.79400 0.80787 0.81573 0.82550 0.83680 0.84222 0.86547 0.87131 0.87832 0.89832 0.90400 0.91379 0.93579 0.94855 0.96074 0.96850 0.97206 0.98151 0.99568 0.99934 1.00696 1.01735 1.02054 1.02729 1.05044 1.05751 1.06073 1.07107 1.07504 1.08062 1.08723 1.09651 1.09798 1.10691 1.12098 1.12620 1.14689 1.15420 1.15972 1.16541 1.16661 1.17518 1.18239 1.18590 1.19584 1.21110 1.22696 1.23436 1.24724 1.25055 1.25618 1.27132 1.27819 1.29233 1.29726 1.31117 1.31668 1.33333 1.33548 1.35391 1.35690 1.35923 1.37114 1.38419 1.38948 1.39409 1.40987 1.41048 1.42944 1.43662 1.44806 1.45419 1.45958 1.47203 1.47340 1.48851 1.49777 1.49961 1.51116 1.52466 1.53904 1.54431 1.54591 1.55236 1.56521 1.57792 1.58522 1.58721 1.59664 1.61453 1.62364 1.63228 1.63769 1.64136 1.65640 1.66910 1.67715 1.68680 1.70139 1.71067 1.72211 1.73481 1.75467 1.76203 1.76758 1.78754 1.79184 1.81181 1.82910 1.84285 1.84912 1.85845 1.86330 1.87397 1.90326 1.90582 1.91772 1.92855 1.94658 1.95166 1.95437 1.96577 1.97992 1.98624 2.01559 2.02240 2.02500 2.04257 2.05541 2.06749 2.08696 2.09636 2.11498 2.14262 2.15670 2.17912 2.19325 2.20492 2.22828 2.24082 2.26216 2.26640 2.29064 2.29623 2.30163 2.32583 2.33459 2.34826 2.36041 2.38212 2.39747 2.41370 2.41652 2.42163 2.45953 2.47128 2.48579 2.50570 2.53045 2.53428 2.57281 2.58557 2.61264 2.62657 2.64160 2.64660 2.66240 2.67755 2.69034 2.69945 2.70846 2.72084 2.73521 2.75830 2.76856 2.77912 2.78695 2.80578 2.82571 2.83544 2.84240 2.85404 2.86025 2.87069 2.87467 2.89373 2.91269 2.91586 2.92279 2.93108 2.94352 2.94938 2.96514 2.97377 2.98551 2.98977 3.01082 3.01525 3.02238 3.03091 3.04264 3.04756 3.05461 3.07223 3.07556 3.07919 3.09429 3.09944 3.10767 3.11864 3.13169 3.14635 3.15099 3.16815 3.17547 3.18247 3.20060 3.20571 3.21672 3.22324 3.22651 3.23471 3.23731 3.24456 3.25570 3.26541 3.27383 3.28766 3.30089 3.30574 3.31779 3.32715 3.33002 3.33978 3.34914 3.35764 3.36361 3.37403 3.38369 3.40447 3.40988 3.41228 3.42719 3.43773 3.44569 3.45597 3.45960 3.46809 3.47708 3.48513 3.50198 3.51027 3.52488 3.53022 3.53562 3.54782 3.55689 3.56095 3.58193 3.58718 3.58959 3.60706 3.62249 3.62953 3.63513 3.63899 3.64766 3.65553 3.66293 3.67201 3.68121 3.69379 3.71264 3.71821 3.74155 3.75229 3.75634 3.77001 3.78065 3.78264 3.79118 3.80682 3.81953 3.82741 3.83711 3.84349 3.85967 3.86503 3.87161 3.89019 3.89435 3.90529 3.91795 3.92334 3.93942 3.94742 3.95371 3.96581 3.97276 3.98052 3.99424 4.00928 4.01341 4.01897 4.03295 4.03732 4.04885 4.06244 4.07325 4.07974 4.09215 4.09570 4.10814 4.12381 4.13193 4.14739 4.17380 4.19746 4.20075 4.21021 4.21894 4.23302 4.23984 4.24925 4.26509 4.27891 4.28511 4.30325 4.31591 4.31999 4.32631 4.33957 4.34463 4.36518 4.37079 4.37912 4.39531 4.39880 4.42142 4.43126 4.43641 4.44490 4.45550 4.46780 4.47123 4.47873 4.50241 4.51207 4.51701 4.54225 4.56126 4.57364 4.62366 4.63620 4.65940 4.67525 4.69251 4.69368 4.70415 4.74306 4.74982 4.75664 4.77313 4.78197 4.80208 4.81156 4.81838 4.82247 4.83576 4.84625 4.86167 4.87108 4.87838 4.89136 4.90991 4.91920 4.93722 4.94473 4.95289 4.97129 4.97841 4.99563 5.00200 5.03654 5.03861 5.06912 5.08588 5.09349 5.10235 5.12880 5.13988 5.15885 5.16720 5.17038 5.19068 5.19339 5.20770 5.21234 5.23472 5.24138 5.24767 5.27029 5.30062 5.31501 5.31883 5.33439 5.36046 5.38525 5.39777 5.40510 5.41110 5.43795 5.46351 5.46706 5.48037 5.48778 5.49708 5.51072 5.53007 5.54512 5.55342 5.56255 5.56764 5.58945 5.59611 5.63781 5.64550 5.66807 5.67490 5.69303 5.73308 5.75530 5.76147 5.76799 5.78586 5.80472 5.81471 5.82178 5.86416 5.86895 5.92440 5.98884 6.00920 6.09393 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-BERON211 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-632.3429113 S2=0.775407 S2-1=0. 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