Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) IOP(1/8=4) nosymm 154.8981 0 2 AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.8565,-1.5515,-.3705;-.7805,-1.5416,.543;-4.724,-.4218,-.938;-1.9355,.2495,.6416;-1.0629,1.1729,1.2963;-1.4524,2.3109,1.4108;-.1022,.7154,1.8511;.3311,1.5501,-.9071;-.245,.6608,-1.1703;-.1107,2.5283,-1.1062;1.6029,1.4275,-.4991;2.2402,2.2905,-.2963;-2.9922,-2.5548,-.7647;-3.6029,1.4228,.4558;-1.7361,-1.0779,.3155;2.1729,.0908,-.2366;4.1261,-1.0692,.3274;4.0594,-1.7595,-.5263;5.1744,-.8269,.5353;3.6692,-1.5559,1.2017;3.4831,.1582,.0383;1.5589,-.9513,-.2462;-3.1411,.6044,.0832;-3.7435,-.4973,-.4777; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=NN_COOMe_TS.log chk=NN_COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) IOP(1/8=4 1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=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=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=4,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 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 7/30=1/1,2,3,16 1/5=1,8=4,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 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 12 1 1 14 11 1 1 12 1 1 12 1 1 1 12 12 12 1 1 1 16 16 14 12 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 0 1 1 2 3 1 1 0 1 1 0 1 1 1 0 0 0 1 1 1 0 0 2 0 -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/Quicomp/gaussian/g16_C02/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 1 1 1 2 2 3 4 4 4 4 5 5 5 5 8 8 8 11 11 14 16 16 17 17 17 17 23 13 15 24 15 22 24 5 9 15 23 6 7 8 9 9 10 11 12 16 23 21 22 18 19 20 21 24 1.0865 1.3965 1.3819 1.0862 2.5385 1.0858 1.4292 2.512 1.3814 1.3752 1.2083 1.2 2.6345 2.6487 1.0918 1.0917 1.3412 1.0918 1.4767 1.011 1.3404 1.2095 1.1 1.0958 1.1 1.4155 1.3752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 15 15 5 5 9 9 15 4 4 4 6 6 6 7 7 5 5 9 9 10 4 8 8 12 1 1 2 11 11 21 18 18 18 19 19 20 16 2 4 4 14 1 1 3 1 1 1 2 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 21 22 23 23 23 24 24 24 15 24 24 22 15 23 15 23 23 6 7 8 7 8 9 8 9 10 11 10 11 11 8 12 16 16 2 4 4 21 22 22 19 20 21 20 21 21 17 16 14 24 24 3 23 23 126.2704 126.5968 107.1188 130.2641 129.8535 123.6792 83.6786 104.763 106.1807 117.0727 117.0162 91.8575 124.9832 96.6006 111.7067 91.0117 96.2941 93.8232 103.5469 118.1886 119.9519 121.4039 108.3354 122.5337 120.1864 117.2014 131.6008 109.0266 119.1941 111.6049 125.6234 122.7671 110.1192 108.2987 110.9864 110.145 106.3577 110.9381 116.248 131.7367 117.3697 110.0549 126.7829 131.7242 107.3591 120.8477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 24 24 13 13 15 15 22 22 15 15 15 15 23 23 23 15 23 5 5 9 9 23 23 5 5 9 9 15 15 4 4 6 6 7 7 10 11 5 5 9 9 10 10 8 8 12 12 11 22 11 21 18 19 20 4 4 14 14 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 17 17 17 23 23 23 23 15 15 15 15 24 24 24 24 15 15 22 5 5 5 5 5 5 9 9 15 15 15 15 15 15 23 23 23 23 23 23 8 8 8 8 8 8 9 9 11 11 11 11 11 11 16 16 16 16 21 21 22 22 21 21 21 24 24 24 24 2 4 2 4 3 23 3 23 1 4 16 6 7 8 6 7 8 8 8 1 2 1 2 1 2 14 24 14 24 14 24 10 11 10 11 10 11 4 4 12 16 12 16 12 16 21 22 21 22 17 17 2 2 16 16 16 1 3 1 3 4.4086 179.3828 -174.2989 0.6753 0.7199 -176.192 179.4219 2.51 114.4765 -60.0797 52.1072 176.5704 -13.8937 78.1904 3.5978 173.1338 -94.7821 -147.7677 107.1176 -177.4836 -1.7872 -107.1494 68.5469 -3.5689 172.1275 -25.3361 179.6013 -112.1365 92.8009 160.2762 5.2136 104.2912 -132.1166 -13.2347 110.3574 -138.6358 -15.0436 -80.1808 107.4541 -99.8827 76.804 175.3787 -7.9347 3.2645 179.9511 174.1502 -6.6097 -8.9904 170.2497 179.021 -0.2445 -38.0457 141.114 60.8102 -179.4182 -59.6424 -4.8628 177.8214 -156.9904 25.6939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 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. Berny optimization. saddle point Step number 22 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01042 0.00109 0.00201 0.00235 0.00322 0.00343 0.00373 0.00511 0.00636 0.00756 0.00899 0.01042 0.01386 0.01562 0.01595 0.01830 0.01987 0.02211 0.02219 0.02309 0.02815 0.03341 0.04344 0.04702 0.04844 0.05773 0.06386 0.08214 0.08452 0.08665 0.08714 0.09756 0.10284 0.10853 0.11665 0.13337 0.18327 0.18961 0.19115 0.21864 0.22275 0.23921 0.24873 0.25647 0.26220 0.27926 0.31455 0.33482 0.34359 0.34451 0.35496 0.35772 0.36629 0.36817 0.37120 0.37752 0.38162 0.38340 0.39720 0.40642 0.45546 0.48624 0.48988 0.50383 0.58676 0.86218 2.798138963e-09 -5.82690597e-08 Linear search 1 2 0.00045788 0.00000016 0.00000018 0.00000011 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 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 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 2.05220 2.64466 2.61279 2.05500 4.42276 2.05209 2.75921 4.73068 2.57684 2.56445 2.28628 2.26688 4.73269 4.89713 2.06392 2.06345 2.56498 2.06286 2.76584 1.90957 2.54159 2.29591 2.07937 2.07155 2.07951 2.67028 2.57008 2.21028 2.21410 1.85864 2.35111 2.27169 2.14835 1.45591 1.88791 1.85740 2.00959 2.02670 1.64832 2.17916 1.76504 1.99659 1.63888 1.76155 1.67182 1.84318 2.05672 2.08383 2.10782 1.85072 2.13316 2.10021 2.04705 2.29677 1.90405 2.07812 1.95601 2.19595 2.13111 1.92011 1.88769 1.93984 1.92039 1.85706 1.93902 2.02830 2.32779 2.07578 1.93627 2.26714 2.30121 1.86816 2.11377 0.09305 3.13223 -3.02993 0.00926 0.01308 -3.11869 3.13600 0.00423 1.98735 -1.04349 0.88797 3.10057 -0.40837 1.27677 0.09026 2.86451 -1.73354 -2.49971 1.94796 -3.04601 0.00800 -1.88741 1.16660 -0.01900 3.03501 -0.16892 3.05926 -1.66428 1.56390 3.07717 0.02216 1.89601 -2.21934 -0.14108 2.02675 -2.35194 -0.18410 -1.52078 1.89892 -1.74129 1.31826 2.97699 -0.24664 0.12182 -3.10181 3.04171 -0.11538 -0.17797 2.94812 3.11997 -0.00678 -0.61326 2.51137 1.06124 -3.13174 -1.04165 -0.01654 3.13360 -3.05933 0.09081 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 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00147 0.00000 0.00002 0.00034 0.00001 -0.00000 0.00000 0.00000 0.00006 0.00039 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00005 -0.00017 0.00003 0.00025 -0.00003 -0.00014 -0.00004 0.00006 -0.00002 -0.00014 -0.00003 0.00005 -0.00002 -0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00013 0.00010 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00022 -0.00000 0.00015 -0.00007 0.00002 -0.00027 0.00009 -0.00021 -0.00083 -0.00059 0.00115 -0.00013 -0.00023 -0.00019 -0.00012 -0.00022 -0.00018 0.00059 0.00060 0.00033 0.00013 0.00039 0.00020 0.00032 0.00012 0.00147 -0.00047 0.00147 -0.00046 0.00148 -0.00046 0.00052 0.00044 0.00054 0.00046 0.00055 0.00047 -0.00040 -0.00041 0.00015 0.00012 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00071 -0.00072 0.00005 0.00005 0.00005 0.00042 0.00016 -0.00179 -0.00205 0.00000 0.00002 0.00000 -0.00000 -0.00147 0.00000 0.00002 0.00034 0.00001 -0.00000 0.00000 0.00000 0.00006 0.00039 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00005 -0.00017 0.00003 0.00025 -0.00003 -0.00014 -0.00004 0.00006 -0.00002 -0.00014 -0.00003 0.00005 -0.00002 -0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00013 0.00010 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00022 -0.00000 0.00015 -0.00007 0.00002 -0.00027 0.00009 -0.00021 -0.00083 -0.00059 0.00115 -0.00013 -0.00023 -0.00019 -0.00012 -0.00022 -0.00018 0.00059 0.00060 0.00033 0.00013 0.00039 0.00020 0.00032 0.00012 0.00147 -0.00047 0.00147 -0.00046 0.00148 -0.00046 0.00052 0.00044 0.00054 0.00046 0.00055 0.00047 -0.00040 -0.00041 0.00015 0.00012 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00071 -0.00072 0.00005 0.00005 0.00005 0.00042 0.00016 -0.00179 -0.00205 2.05220 2.64467 2.61279 2.05500 4.42129 2.05209 2.75923 4.73102 2.57686 2.56445 2.28628 2.26688 4.73275 4.89752 2.06393 2.06345 2.56497 2.06286 2.76584 1.90958 2.54159 2.29590 2.07937 2.07155 2.07951 2.67028 2.57007 2.21027 2.21410 1.85865 2.35110 2.27171 2.14834 1.45593 1.88784 1.85739 2.00956 2.02673 1.64833 2.17913 1.76509 1.99642 1.63891 1.76180 1.67179 1.84303 2.05668 2.08389 2.10780 1.85058 2.13313 2.10026 2.04703 2.29673 1.90405 2.07815 1.95600 2.19596 2.13112 1.92011 1.88769 1.93984 1.92039 1.85706 1.93902 2.02830 2.32766 2.07588 1.93630 2.26718 2.30123 1.86814 2.11378 0.09326 3.13223 -3.02977 0.00919 0.01310 -3.11896 3.13609 0.00403 1.98652 -1.04408 0.88912 3.10044 -0.40860 1.27658 0.09014 2.86428 -1.73372 -2.49911 1.94857 -3.04568 0.00814 -1.88702 1.16680 -0.01868 3.03514 -0.16745 3.05879 -1.66281 1.56343 3.07864 0.02170 1.89653 -2.21890 -0.14054 2.02722 -2.35139 -0.18363 -1.52118 1.89850 -1.74114 1.31838 2.97701 -0.24666 0.12183 -3.10183 3.04174 -0.11536 -0.17797 2.94811 3.11996 -0.00678 -0.61397 2.51065 1.06129 -3.13169 -1.04160 -0.01612 3.13376 -3.06112 0.08876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001744 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.773481e-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 1 1 1 2 2 3 4 4 4 4 5 5 5 5 8 8 8 11 11 14 16 16 17 17 17 17 23 13 15 24 15 22 24 5 9 15 23 6 7 8 9 9 10 11 12 16 23 21 22 18 19 20 21 24 1.086 1.3995 1.3826 1.0875 2.3404 1.0859 1.4601 2.5034 1.3636 1.357 1.2098 1.1996 2.5044 2.5914 1.0922 1.0919 1.3573 1.0916 1.4636 1.0105 1.345 1.2149 1.1004 1.0962 1.1004 1.4131 1.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 5 5 9 9 15 4 4 4 6 6 6 7 7 5 5 9 9 10 4 8 8 12 1 1 2 11 11 21 18 18 18 19 19 20 16 2 4 4 14 1 1 3 1 1 1 2 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 21 22 23 23 23 24 24 24 15 24 24 22 15 23 15 23 23 6 7 8 7 8 9 8 9 10 11 10 11 11 8 12 16 16 2 4 4 21 22 22 19 20 21 20 21 21 17 16 14 24 24 3 23 23 126.6395 126.8585 106.4925 134.7088 130.1582 123.0911 83.4177 108.1696 106.4212 115.1412 116.1215 94.4416 124.8565 101.1292 114.3965 93.901 100.9294 95.7882 105.6063 117.8414 119.3947 120.769 106.0382 122.2211 120.3331 117.2874 131.5954 109.0939 119.0677 112.0711 125.8189 122.1039 110.014 108.1568 111.1446 110.0303 106.4018 111.0977 116.2129 133.3723 118.9336 110.94 129.8973 131.8498 107.0376 121.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 24 24 13 13 15 15 22 22 15 15 15 15 23 23 23 15 23 5 5 9 9 23 23 5 5 9 9 15 15 4 4 6 6 7 7 10 11 5 5 9 9 10 10 8 8 12 12 11 22 11 21 18 19 20 4 4 14 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 17 17 17 23 23 23 15 15 15 15 24 24 24 24 15 15 22 5 5 5 5 5 5 9 9 15 15 15 15 15 15 23 23 23 23 23 23 8 8 8 8 8 8 9 9 11 11 11 11 11 11 16 16 16 16 21 21 22 22 21 21 21 24 24 24 2 4 2 4 3 23 3 23 1 4 16 6 7 8 6 7 8 8 8 1 2 1 2 1 2 14 24 14 24 14 24 10 11 10 11 10 11 4 4 12 16 12 16 12 16 21 22 21 22 17 17 2 2 16 16 16 1 3 1 5.3312 179.4636 -173.602 0.5304 0.7495 -178.6877 179.6796 0.2425 113.8667 -59.7876 50.877 177.6498 -23.3977 73.1534 5.1716 164.1241 -99.3248 -143.2227 111.6102 -174.5233 0.4586 -108.1406 66.8413 -1.0885 173.8934 -9.6782 175.2826 -95.3561 89.6047 176.3086 1.2694 108.6333 -127.1589 -8.0833 116.1245 -134.7561 -10.5483 -87.1344 108.7998 -99.7686 75.5308 170.569 -14.1316 6.9799 -177.7207 174.2772 -6.611 -10.197 168.9149 178.7611 -0.3887 -35.1373 143.8911 60.8048 -179.4353 -59.682 -0.9478 179.5419 -175.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0140812197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.8981 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AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.7744,-1.5781,-.3769;-.6751,-1.464,.4844;-4.7041,-.5197,-.8773;-1.9175,.2443,.6286;-1.0472,1.2481,1.2345;-1.5456,2.3411,1.3784;-.1191,.8289,1.8684;.3103,1.605,-.8396;-.2613,.7397,-1.182;-.086,2.5981,-1.061;1.6038,1.4419,-.4619;2.2615,2.2887,-.257;-2.8742,-2.5825,-.7777;-3.5617,1.4321,.354;-1.6627,-1.052,.2909;2.1386,.1019,-.2156;4.0643,-1.125,.3048;3.9527,-1.8169,-.5436;5.1261,-.922,.4862;3.6134,-1.5947,1.1919;3.4611,.1225,.0278;1.4962,-.9293,-.2061;-3.158,.5271,.1564;-3.7082,-.5608,-.4464; 0.000000 2.271963 0.000000 2.257062 4.356464 0.000000 2.250892 2.117280 3.258339 0.000000 3.683300 2.838403 4.577939 1.460109 0.000000 4.466592 4.004450 4.821644 2.257575 1.209845 0.000000 4.229170 2.735400 5.511849 2.261241 1.199580 2.135796 0.000000 4.456675 3.484709 5.446153 2.995073 2.504429 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4.939498 5.740349 3.637417 3.901143 7.172065 8.043431 5.727491 2.341908 0.000000 6.733435 4.753755 8.759838 6.331067 6.128204 7.156395 5.421956 5.006403 4.970108 6.005906 4.017924 4.449495 6.873715 8.235769 5.728411 2.660934 1.100354 0.000000 7.974596 5.826541 9.932518 7.140999 6.586327 7.480367 5.699892 5.597811 5.879541 6.476959 4.346685 4.366553 8.268025 9.002097 6.792925 3.235194 1.096216 1.799480 0.000000 6.577671 4.348476 8.638210 5.855827 5.459386 6.491590 4.501484 5.027499 5.108700 6.028353 3.999354 4.359802 6.851589 7.832373 5.379966 2.652332 1.100431 1.782240 1.799723 0.000000 6.475959 4.453576 8.240345 5.413503 4.800894 5.640378 4.087176 3.588594 3.962523 4.460535 2.330329 2.492528 6.935589 7.151354 5.263345 1.344953 1.413052 2.080682 2.018216 2.080171 0.000000 4.323029 2.340424 6.250009 3.705121 3.644910 4.739045 3.162949 2.868865 2.612850 3.959392 2.387381 3.308119 4.707495 5.610037 3.200181 1.214944 2.625670 2.633632 3.695340 2.622922 2.240944 0.000000 2.205277 3.199458 2.134261 1.357049 2.477321 2.717209 3.500959 3.766034 3.197988 3.899812 4.888130 5.713584 3.259179 1.010503 2.178819 5.326566 7.410270 7.519697 8.416343 7.171173 6.632711 4.890187 0.000000 1.382629 3.298753 1.085921 2.238407 3.630161 4.053057 4.491273 4.581898 3.756752 4.845297 5.677014 6.617627 2.211863 2.152623 2.229099 5.888722 7.829042 7.763806 8.890762 7.573578 7.217426 5.222985 1.360025 0.000000 2.0751310 0.4333919 0.3875014 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 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. 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 1 0.7799 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958207. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 2.18D-14 1.33D-09 XBig12= 2.01D-01 9.94D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.18D-14 1.33D-09 XBig12= 2.52D-02 8.59D-02. 69 vectors produced by pass 2 Test12= 2.18D-14 1.33D-09 XBig12= 1.68D-03 9.50D-03. 69 vectors produced by pass 3 Test12= 2.18D-14 1.33D-09 XBig12= 1.56D-05 1.00D-03. 69 vectors produced by pass 4 Test12= 2.18D-14 1.33D-09 XBig12= 1.52D-07 5.56D-05. 69 vectors produced by pass 5 Test12= 2.18D-14 1.33D-09 XBig12= 2.00D-09 4.67D-06. 69 vectors produced by pass 6 Test12= 2.18D-14 1.33D-09 XBig12= 1.73D-11 7.03D-07. 46 vectors produced by pass 7 Test12= 2.18D-14 1.33D-09 XBig12= 1.42D-13 3.23D-08. 6 vectors produced by pass 8 Test12= 2.18D-14 1.33D-09 XBig12= 1.19D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 535 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 169.179 12.318 129.914 18.339 7.918 89.866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H N B H H C H H C H H H C C C H H H O O N C 13 1 1 14 11 1 1 13 1 1 13 1 1 1 13 13 13 1 1 1 17 17 14 13 -0.04426 -0.00611 -0.00504 -0.06249 0.05243 -0.00541 -0.00557 -0.01241 0.00222 0.00164 0.02179 -0.00174 0.00163 -0.00036 0.07428 -0.00552 -0.00038 0.00021 0.00000 0.00019 0.00161 0.00729 0.04549 0.05637 -49.75740 -27.31600 -22.54084 -20.19202 75.21085 -24.17078 -24.88444 -13.95468 9.91510 7.33053 24.49172 -7.77252 7.29980 -1.59469 83.50121 -6.20142 -0.42180 0.92762 0.00154 0.86733 -0.97351 -4.42102 14.69891 63.37250 -17.75468 -9.74703 -8.04313 -7.20502 26.83710 -8.62474 -8.87939 -4.97938 3.53796 2.61571 8.73925 -2.77343 2.60475 -0.56903 29.79531 -2.21282 -0.15051 0.33100 0.00055 0.30948 -0.34737 -1.57753 5.24494 22.61288 -16.59728 -9.11164 -7.51882 -6.73533 25.08764 -8.06250 -8.30056 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0.8894 0.9217 -0.0576 0.3836 -0.0263 -0.0012 0.0274 -14.023 -0.621 14.644 -5.004 -0.222 5.225 -4.678 -0.207 4.885 3 H 1 -0.5547 -0.278 0.7842 -0.2955 0.9469 0.1267 0.7778 0.1615 0.6075 -0.1048 0.0479 0.0569 -4.042 1.846 2.196 -1.442 0.659 0.783 -1.348 0.616 0.732 4 N 14 0.7794 -0.5166 0.3544 0.3769 0.8385 0.3935 -0.5004 -0.1731 0.8483 -0.0999 -0.0983 0.1981 -17.099 -16.824 33.923 -6.101 -6.003 12.105 -5.704 -5.612 11.315 5 B 11 0.8322 0.114 0.5427 -0.485 -0.3247 0.812 -0.2688 0.9389 0.215 -0.0173 -7.0E-4 0.0179 -9.218 -0.359 9.577 -3.289 -0.128 3.417 -3.075 -0.12 3.194 6 H 1 0.1406 0.9469 0.2893 -0.6495 -0.1323 0.7488 0.7473 -0.2931 0.5964 -0.0166 -0.0012 0.0178 -8.838 -0.655 9.493 -3.154 -0.234 3.387 -2.948 -0.218 3.167 7 H 1 -0.3498 0.0204 0.9366 -0.0695 0.9964 -0.0476 0.9342 0.0818 0.3471 -0.0645 0.0288 0.0357 -8.654 3.865 4.789 -3.088 1.379 1.709 -2.887 1.289 1.597 8 C 13 0.3399 0.8686 0.3607 0.7355 -0.4845 0.4736 -0.5861 -0.1043 0.8035 -0.0054 -0.0019 0.0072 -2.879 -0.988 3.867 -1.027 -0.353 1.38 -0.96 -0.33 1.29 9 H 1 -0.4736 0.8701 0.1366 0.5061 0.142 0.8507 0.7208 0.472 -0.5076 -0.0053 -1.0E-4 0.0054 -2.842 -0.056 2.898 -1.014 -0.02 1.034 -0.948 -0.019 0.967 10 H 1 0.8216 -0.4698 0.3228 0.4422 0.8827 0.1591 -0.3597 0.012 0.933 -0.069 -0.0649 0.1339 -9.265 -8.708 17.972 -3.306 -3.107 6.413 -3.09 -2.905 5.995 11 C 13 0.7366 -0.5669 0.3689 -0.3263 0.18 0.928 0.5925 0.8039 0.0524 -0.0095 -4.0E-4 0.0099 -5.07 -0.211 5.281 -1.809 -0.075 1.884 -1.691 -0.07 1.761 12 H 1 -0.4071 -0.2551 0.877 0.2022 0.9112 0.3589 0.8907 -0.3234 0.3194 -0.0053 -0.0016 0.0069 -2.839 -0.853 3.692 -1.013 -0.305 1.317 -0.947 -0.285 1.232 13 H 1 0.8495 0.2892 0.4413 -0.3165 -0.3899 0.8648 -0.4221 0.8743 0.2397 -0.0142 -0.0088 0.023 -7.583 -4.715 12.298 -2.706 -1.682 4.388 -2.529 -1.573 4.102 14 H 1 0.2671 0.8599 0.435 0.8786 -0.4028 0.2566 -0.3959 -0.3137 0.8631 -0.2264 -0.2162 0.4426 -30.387 -29.007 59.394 -10.843 -10.35 21.193 -10.136 -9.676 19.812 15 C 13 0.8365 -0.1163 0.5355 0.243 0.9546 -0.1723 -0.4911 0.2742 0.8268 -0.0041 -0.0023 0.0064 -0.553 -0.308 0.861 -0.197 -0.11 0.307 -0.185 -0.103 0.287 16 C 13 0.1799 0.5746 0.7984 0.3588 0.7174 -0.5971 0.9159 -0.3939 0.0771 -8.0E-4 -7.0E-4 0.0015 -0.108 -0.088 0.196 -0.038 -0.031 0.07 -0.036 -0.029 0.065 17 C 13 0.0818 -0.1288 0.9883 0.5045 0.8606 0.0703 0.8595 -0.4928 -0.1354 -8.0E-4 -5.0E-4 0.0014 -0.449 -0.289 0.738 -0.16 -0.103 0.263 -0.15 -0.097 0.246 18 H 1 0.0802 0.5586 0.8255 0.3102 0.7731 -0.5533 0.9473 -0.3004 0.1112 -6.0E-4 -5.0E-4 0.0011 -0.325 -0.283 0.608 -0.116 -0.101 0.217 -0.108 -0.094 0.203 19 H 1 0.0046 0.5033 0.8641 0.5114 0.7414 -0.4345 0.8593 -0.4439 0.254 -9.0E-4 -6.0E-4 0.0015 -0.492 -0.315 0.807 -0.175 -0.112 0.288 -0.164 -0.105 0.269 20 H 1 0.4625 0.8759 0.1373 0.8293 -0.4822 0.2824 -0.3136 0.0167 0.9494 -0.0164 -0.0123 0.0287 1.185 0.893 -2.078 0.423 0.319 -0.742 0.395 0.298 -0.693 21 O 17 -0.1701 0.9337 -0.3152 0.891 0.2824 0.3556 -0.421 0.2203 0.8799 -0.0378 -0.0346 0.0724 2.736 2.505 -5.241 0.976 0.894 -1.87 0.913 0.835 -1.748 22 O 17 -0.1224 0.9187 0.3755 0.9337 -0.0217 0.3573 -0.3364 -0.3944 0.8552 -0.1761 -0.1711 0.3472 -6.793 -6.6 13.392 -2.424 -2.355 4.779 -2.266 -2.201 4.467 23 N 14 -7.12553874e-01 1.21900584e-01 -3.05760231e-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 6 1 1 7 5 1 1 6 1 1 6 1 1 1 6 6 6 1 1 1 8 8 7 6 0.000014461 0.000005482 0.000007535 -0.000001318 -0.000002164 -0.000000604 0.000030377 -0.000000162 0.000004778 -0.000037328 -0.000018317 -0.000019765 -0.003405052 -0.000919587 0.005414248 0.000000087 0.000002150 -0.000002926 -0.000000488 -0.000001348 -0.000000681 0.003410732 0.000930551 -0.005398787 -0.000002445 0.000000018 -0.000000416 0.000000791 0.000000594 -0.000003138 0.000007454 -0.000005194 0.000013068 0.000004164 -0.000002511 0.000002684 0.000002386 -0.000003519 0.000002081 0.000002797 0.000000394 -0.000000390 -0.000009485 0.000005516 -0.000019573 -0.000024075 0.000011699 -0.000034986 0.000000733 -0.000003915 0.000001584 -0.000001223 -0.000000272 -0.000000428 -0.000001218 -0.000001520 0.000000942 -0.000000399 -0.000001560 0.000000617 0.000011744 0.000002202 0.000012859 0.000008934 -0.000012515 0.000011653 0.000003992 0.000003941 0.000005715 -0.000015619 0.000010037 0.000003933 0.005414248 0.001076306 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7799 0.7799 0.7799 0.7799 0.7799 0.7801 0.7803 0.7799 0.7803 0.7808 0.7813 0.7818 0.7823 0.7828 0.7831 0.7833 0.7834 0.7835 0.7836 0.7836 open 1 1 1 -558.103424641642 -558.103426542493 -0.000001900851 -558.103426650797 -0.000000108304 -558.103426657611 -0.000000006813 -558.103426661034 -0.000000003423 -558.103426661381 -0.000000000347 -558.103426661531 -0.000000000150 -558.103426661580 -0.000000000049 -558.103426661615 -0.000000000035 -558.103426661636 -0.000000000021 -558.103426661642 -0.000000000005 -558.103426661641 0.000000000001 -558.103426662 12 0.7836 5.525963860853e+02 -2.636117293907e+03 8.569148153840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572743210 LenY= 1572685169 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. 0.7836 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 C H H N B H H C H H C H H H C C C H H H O O N C 13 1 1 14 11 1 1 13 1 1 13 1 1 1 13 13 13 1 1 1 17 17 14 13 -0.03027 -0.00436 -0.00350 -0.06085 0.07263 -0.00558 -0.00665 -0.03019 0.00429 0.00273 0.04237 -0.00362 0.00109 -0.00172 0.05375 -0.01077 -0.00090 0.00050 -0.00000 0.00048 0.00479 0.01636 0.03076 0.03805 -34.02737 -19.46960 -15.65654 -19.65933 104.17191 -24.93399 -29.74675 -33.94056 19.18155 12.20267 47.62864 -16.19124 4.85101 -7.68940 60.42464 -12.10437 -1.01478 2.23322 -0.01222 2.16024 -2.90232 -9.91548 9.93948 42.77964 -12.14181 -6.94724 -5.58664 -7.01494 37.17113 -8.89707 -10.61438 -12.11084 6.84445 4.35422 16.99508 -5.77744 1.73096 -2.74377 21.56102 -4.31914 -0.36210 0.79687 -0.00436 0.77083 -1.03562 -3.53809 3.54665 15.26484 -11.35031 -6.49436 -5.22246 -6.55765 34.74801 -8.31708 -9.92245 -11.32135 6.39828 4.07037 15.88720 -5.40082 1.61812 -2.56491 20.15549 -4.03758 -0.33850 0.74492 -0.00408 0.72058 -0.96811 -3.30745 3.31545 14.26975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.027741 0.013446 0.016140 0.034615 -0.025136 -0.009170 0.007465 0.030514 0.001019 0.002535 -0.093619 -0.004836 0.003269 -0.004029 -0.089502 -0.011398 0.001222 0.000872 0.001349 0.000796 -0.028791 -0.059373 -0.085541 -0.067594 0.030872 -0.008748 -0.016835 0.052014 -0.102971 0.013879 -0.015966 0.039895 -0.005595 -0.004282 -0.135563 0.006986 -0.000437 0.010698 -0.106366 -0.005682 -0.000085 0.000418 -0.000467 0.000065 -0.036822 -0.073816 -0.088665 -0.102817 -0.058613 -0.004698 0.000695 -0.086629 0.128107 -0.004710 0.008502 -0.070409 0.004575 0.001748 0.229182 -0.002150 -0.002832 -0.006668 0.195869 0.017080 -0.001136 -0.001289 -0.000882 -0.000861 0.065612 0.133189 0.174206 0.170411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.015696 -0.012014 0.000560 -0.034649 0.028185 -0.010979 -0.006737 -0.002039 -0.002036 0.003408 -0.000288 0.017190 -0.001590 -0.008161 0.058651 -0.002778 -0.001578 -0.001474 -0.001025 -0.001320 -0.004922 -0.017845 0.033448 0.042147 0.044767 0.002774 0.007276 0.090631 -0.146530 -0.011500 0.007882 0.051956 -0.004785 -0.002150 -0.132765 -0.003060 0.002305 -0.001704 -0.150934 -0.010450 0.000410 -0.000313 0.000376 0.000794 -0.024589 -0.076716 -0.096690 -0.128650 0.034842 -0.009171 -0.004576 0.070852 -0.050027 0.002075 -0.009839 0.000234 -0.002672 -0.001120 0.007065 0.005399 0.000323 0.001365 -0.139457 0.007102 -0.000416 0.000318 -0.000228 -0.000883 0.003840 0.055082 -0.098196 -0.093030 -0.3744 -0.302 0.8767 0.0636 0.9349 0.3492 0.9251 -0.1865 0.3308 -0.0897 0.0428 0.0469 -12.042 5.746 6.296 -4.297 2.05 2.246 -4.017 1.917 2.1 1 C 13 0.2678 0.8225 0.5017 -0.4292 -0.3643 0.8265 0.8626 -0.4367 0.2554 -0.0183 -0.0021 0.0203 -9.739 -1.118 10.858 -3.475 -0.399 3.874 -3.249 -0.373 3.622 2 H 1 -0.0713 0.9625 0.2617 -0.3699 -0.2691 0.8893 0.9264 -0.0334 0.3752 -0.0181 -9.0E-4 0.0191 -9.668 -0.505 10.173 -3.45 -0.18 3.63 -3.225 -0.168 3.393 3 H 1 -0.4391 -0.3431 0.8303 -0.6233 0.7819 -0.0066 0.647 0.5205 0.5572 -0.1638 0.079 0.0848 -6.319 3.048 3.27 -2.255 1.088 1.167 -2.108 1.017 1.091 4 N 14 0.6216 0.6043 0.4985 -0.595 0.7781 -0.2013 -0.5095 -0.1715 0.8432 -0.1152 -0.1116 0.2268 -19.732 -19.104 38.836 -7.041 -6.817 13.858 -6.582 -6.372 12.954 5 B 11 0.7983 0.2225 0.5596 -0.4209 -0.4584 0.7828 -0.4307 0.8604 0.2723 -0.0203 3.0E-4 0.02 -10.826 0.138 10.688 -3.863 0.049 3.814 -3.611 0.046 3.565 6 H 1 0.1503 0.9466 0.2852 0.7639 0.0719 -0.6413 0.6275 -0.3143 0.7123 -0.02 2.0E-4 0.0198 -10.672 0.115 10.557 -3.808 0.041 3.767 -3.56 0.038 3.521 7 H 1 -0.3895 -0.0076 0.921 0.1241 0.9904 0.0607 0.9126 -0.138 0.3848 -0.0924 0.0397 0.0527 -12.397 5.321 7.076 -4.424 1.899 2.525 -4.135 1.775 2.36 8 C 13 0.3916 0.8544 0.3415 0.7392 -0.5132 0.4362 -0.5479 -0.0816 0.8325 -0.0076 -4.0E-4 0.008 -4.053 -0.209 4.261 -1.446 -0.074 1.521 -1.352 -0.07 1.421 9 H 1 -0.3753 0.9264 0.031 0.5118 0.1792 0.8402 0.7728 0.3312 -0.5414 -0.0057 2.0E-4 0.0055 -3.042 0.106 2.935 -1.085 0.038 1.047 -1.015 0.035 0.979 10 H 1 0.89 -0.3202 0.3245 0.3067 0.9472 0.0934 -0.3373 0.0164 0.9413 -0.1419 -0.135 0.2769 -19.045 -18.11 37.155 -6.796 -6.462 13.258 -6.353 -6.041 12.394 11 C 13 0.7584 -0.568 0.3197 -0.3324 0.0849 0.9393 0.5607 0.8186 0.1244 -0.019 -6.0E-4 0.0196 -10.139 -0.309 10.448 -3.618 -0.11 3.728 -3.382 -0.103 3.485 12 H 1 -0.3499 -0.251 0.9025 0.1832 0.9265 0.3287 0.9187 -0.2804 0.2782 -0.0038 -6.0E-4 0.0045 -2.036 -0.34 2.376 -0.726 -0.121 0.848 -0.679 -0.113 0.792 13 H 1 0.7774 0.2935 0.5562 -0.4784 -0.2982 0.826 -0.4083 0.9082 0.0914 -0.0083 -0.0062 0.0145 -4.444 -3.294 7.739 -1.586 -1.176 2.761 -1.483 -1.099 2.581 14 H 1 0.0427 0.9243 0.3793 0.9275 -0.1778 0.329 -0.3715 -0.3378 0.8648 -0.1609 -0.1543 0.3152 -21.591 -20.703 42.294 -7.704 -7.387 15.091 -7.202 -6.906 14.108 15 C 13 0.9525 0.0569 0.2991 0.0257 0.9638 -0.2653 -0.3034 0.2604 0.9166 -0.0148 -0.0077 0.0226 -1.992 -1.035 3.027 -0.711 -0.369 1.08 -0.665 -0.345 1.01 16 C 13 0.2064 0.5425 0.8143 0.5376 0.6325 -0.5576 0.8175 -0.5529 0.1611 -0.0013 -0.0011 0.0024 -0.176 -0.142 0.318 -0.063 -0.051 0.113 -0.059 -0.047 0.106 17 C 13 0.0477 -0.1381 0.9893 0.6576 0.7498 0.073 0.7519 -0.647 -0.1266 -0.0013 -8.0E-4 0.0022 -0.72 -0.45 1.17 -0.257 -0.161 0.418 -0.24 -0.15 0.39 18 H 1 0.149 0.6224 0.7684 0.4109 0.6679 -0.6206 0.8994 -0.4082 0.1562 -0.001 -9.0E-4 0.0019 -0.53 -0.472 1.003 -0.189 -0.169 0.358 -0.177 -0.158 0.334 19 H 1 0.0036 0.52 0.8542 0.6842 0.6216 -0.3813 0.7292 -0.5858 0.3536 -0.0014 -8.0E-4 0.0022 -0.744 -0.451 1.196 -0.266 -0.161 0.427 -0.248 -0.151 0.399 20 H 1 0.5922 0.7984 0.1089 0.7695 -0.6004 0.2177 -0.2392 0.0451 0.9699 -0.0399 -0.0319 0.0719 2.891 2.309 -5.199 1.031 0.824 -1.855 0.964 0.77 -1.734 21 O 17 -0.4509 0.817 -0.3595 0.8331 0.5297 0.1589 -0.3203 0.2278 0.9195 -0.0882 -0.0854 0.1736 6.383 6.176 -12.559 2.277 2.204 -4.481 2.129 2.06 -4.189 22 O 17 -0.2805 0.9346 0.2185 0.9116 0.1881 0.3656 -0.3006 -0.3018 0.9048 -0.1217 -0.1174 0.2391 -4.692 -4.528 9.221 -1.674 -1.616 3.29 -1.565 -1.511 3.076 23 N 14 PT15592.500S 2025-06-30T17:47:12.000 -10.35790 -10.34098 -10.33679 -10.31453 -10.30030 -10.28766 -6.83892 -1.18344 -1.17961 -1.08590 -0.95097 -0.90884 -0.86864 -0.80633 -0.72717 -0.71905 -0.71581 -0.69611 -0.62821 -0.59183 -0.58409 -0.57404 -0.56192 -0.56112 -0.55067 -0.53209 -0.51885 -0.49962 -0.48429 -0.47859 -0.46462 -0.44974 -0.42431 -0.40539 -0.39838 -0.37378 -0.37181 -0.34635 -0.34298 -0.18618 0.01956 0.09488 0.11949 0.12617 0.16242 0.16856 0.17236 0.18622 0.19041 0.20241 0.21037 0.21580 0.22489 0.22971 0.23673 0.24971 0.25829 0.27521 0.28407 0.30360 0.33056 0.35126 0.37070 0.38211 0.39751 0.41320 0.41715 0.43684 0.46582 0.48566 0.48982 0.50139 0.53163 0.54045 0.54316 0.54920 0.56066 0.57216 0.58231 0.59266 0.60092 0.62366 0.63699 0.65560 0.67357 0.70673 0.71664 0.72603 0.73354 0.73897 0.74666 0.75087 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0.92278 0.95656 0.97952 1.00515 1.04830 1.07245 1.08102 1.10570 1.13095 1.15674 1.16163 1.17635 1.19611 1.20370 1.22814 1.26457 1.29264 1.32366 1.33042 1.34770 1.35789 1.36947 1.37833 1.41169 1.44438 1.46714 1.48639 1.53164 1.53779 1.55806 1.59521 1.60843 1.65492 1.67127 1.68336 1.69849 1.71796 1.75368 1.76927 1.80109 1.80622 1.81730 1.82585 1.83117 1.83922 1.86845 1.87789 1.88848 1.90300 1.91745 1.93134 1.93867 1.95999 1.97521 1.98944 2.00317 2.01286 2.02112 2.03213 2.05815 2.07524 2.09232 2.11096 2.12016 2.15231 2.16269 2.20465 2.21171 2.23034 2.25654 2.27045 2.31415 2.33555 2.34379 2.39335 2.40488 2.41931 2.42682 2.45313 2.46696 2.49417 2.52206 2.57947 2.62698 2.66959 2.67081 2.71895 2.74072 2.75383 2.75594 2.77448 2.79892 2.81461 2.82027 2.84647 2.87457 2.88321 2.90008 2.92873 2.98294 3.00718 3.05104 3.06984 3.08723 3.09353 3.16643 3.18396 3.22261 3.32359 3.38196 3.49353 3.52984 3.56111 3.67078 3.76142 3.80426 -1.42113062e+00 -1.04845819e-01 -3.90780576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6122 -0.2665 -0.9933 3.7557 -49.2261 -68.8310 -75.8434 -5.5226 4.8626 -1.5421 15.4074 -4.1975 -11.2099 -5.5226 4.8626 -1.5421 -31.7277 -11.2130 -10.6615 -0.6279 -7.9045 -7.6936 10.1691 -8.6237 -9.4293 -5.1602 -2386.1338 -600.1501 -263.4933 -158.2014 87.9529 1.2263 -14.6514 16.2247 -16.0949 -527.1560 -526.7934 -154.4360 15.8488 18.7535 -6.4647 0 -558.1034267 0.783607 0. 0.750794 3.786E-9 7.252E-6 11.4550343,-3.1207595,-8.3342747,-4.1059478,3.6152489,-1.146499 C01 [X(C7H12B1N2O2)] -1.4211306 -0.1048458 -0.3907806 -0.000004370 0.000001424 -0.000007418 0.000000262 -0.000000830 -0.000001702 -0.000001648 0.000000223 0.000002747 0.000013163 0.000012678 0.000003229 0.000001545 0.000000608 0.000006360 0.000000652 -0.000000741 0.000000171 0.000000133 -0.000000000 0.000001431 0.000022990 -0.000000755 -0.000006702 -0.000004104 0.000001877 -0.000001001 -0.000000991 -0.000000497 0.000003065 -0.000020203 0.000007248 -0.000000173 -0.000000081 -0.000000064 0.000000292 -0.000000921 0.000000492 -0.000000314 -0.000003164 0.000005620 -0.000009621 0.000011820 -0.000011044 0.000005999 -0.000000874 -0.000020899 0.000002311 0.000000763 -0.000002110 -0.000001100 -0.000000294 -0.000000081 -0.000002044 -0.000000165 -0.000000804 -0.000001968 -0.000000005 -0.000000803 -0.000002026 -0.000004518 0.000001637 -0.000000949 0.000002229 0.000012267 -0.000003149 -0.000006778 0.000002125 0.000027932 -0.000005440 -0.000007572 -0.000015369 154.8981 AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.7744,-1.5781,-.3769;-.6751,-1.464,.4844;-4.7041,-.5197,-.8773;-1.9175,.2443,.6286;-1.0472,1.2481,1.2345;-1.5456,2.3411,1.3784;-.1191,.8289,1.8684;.3103,1.605,-.8396;-.2613,.7397,-1.182;-.086,2.5981,-1.061;1.6038,1.4419,-.4619;2.2615,2.2887,-.257;-2.8742,-2.5825,-.7777;-3.5617,1.4321,.354;-1.6627,-1.052,.2909;2.1386,.1019,-.2156;4.0643,-1.125,.3048;3.9527,-1.8169,-.5436;5.1261,-.922,.4862;3.6134,-1.5947,1.1919;3.4611,.1225,.0278;1.4962,-.9293,-.2061;-3.158,.5271,.1564;-3.7082,-.5608,-.4464; Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.8981 AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.7744,-1.5781,-.3769;-.6751,-1.464,.4844;-4.7041,-.5197,-.8773;-1.9175,.2443,.6286;-1.0472,1.2481,1.2345;-1.5456,2.3411,1.3784;-.1191,.8289,1.8684;.3103,1.605,-.8396;-.2613,.7397,-1.182;-.086,2.5981,-1.061;1.6038,1.4419,-.4619;2.2615,2.2887,-.257;-2.8742,-2.5825,-.7777;-3.5617,1.4321,.354;-1.6627,-1.052,.2909;2.1386,.1019,-.2156;4.0643,-1.125,.3048;3.9527,-1.8169,-.5436;5.1261,-.922,.4862;3.6134,-1.5947,1.1919;3.4611,.1225,.0278;1.4962,-.9293,-.2061;-3.158,.5271,.1564;-3.7082,-.5608,-.4464; 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 12 1 1 14 11 1 1 12 1 1 12 1 1 1 12 12 12 1 1 1 16 16 14 12 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 0 1 1 2 3 1 1 0 1 1 0 1 1 1 0 0 0 1 1 1 0 0 2 0 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "NN_COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 4 4 4 4 5 5 5 5 8 8 8 11 11 14 16 16 17 17 17 17 23 13 15 24 15 22 24 5 9 15 23 6 7 8 9 9 10 11 12 16 23 21 22 18 19 20 21 24 1.086 1.3995 1.3826 1.0875 2.3404 1.0859 1.4601 2.5034 1.3636 1.357 1.2098 1.1996 2.5044 2.5914 1.0922 1.0919 1.3573 1.0916 1.4636 1.0105 1.345 1.2149 1.1004 1.0962 1.1004 1.4131 1.36 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 15 15 5 5 9 9 15 4 4 4 6 6 6 7 7 5 5 9 9 10 4 8 8 12 1 1 2 11 11 21 18 18 18 19 19 20 16 2 4 4 14 1 1 3 1 1 1 2 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 21 22 23 23 23 24 24 24 15 24 24 22 15 23 15 23 23 6 7 8 7 8 9 8 9 10 11 10 11 11 8 12 16 16 2 4 4 21 22 22 19 20 21 20 21 21 17 16 14 24 24 3 23 23 126.6395 126.8585 106.4925 134.7088 130.1582 123.0911 83.4177 108.1696 106.4212 115.1412 116.1215 94.4416 124.8565 101.1292 114.3965 93.901 100.9294 95.7882 105.6063 117.8414 119.3947 120.769 106.0382 122.2211 120.3331 117.2874 131.5954 109.0939 119.0677 112.0711 125.8189 122.1039 110.014 108.1568 111.1446 110.0303 106.4018 111.0977 116.2129 133.3723 118.9336 110.94 129.8973 131.8498 107.0376 121.1104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 24 24 13 13 15 15 22 22 15 15 15 15 23 23 23 15 23 5 5 9 9 23 23 5 5 9 9 15 15 4 4 6 6 7 7 10 11 5 5 9 9 10 10 8 8 12 12 11 22 11 21 18 19 20 4 4 14 14 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 17 17 17 23 23 23 23 15 15 15 15 24 24 24 24 15 15 22 5 5 5 5 5 5 9 9 15 15 15 15 15 15 23 23 23 23 23 23 8 8 8 8 8 8 9 9 11 11 11 11 11 11 16 16 16 16 21 21 22 22 21 21 21 24 24 24 24 2 4 2 4 3 23 3 23 1 4 16 6 7 8 6 7 8 8 8 1 2 1 2 1 2 14 24 14 24 14 24 10 11 10 11 10 11 4 4 12 16 12 16 12 16 21 22 21 22 17 17 2 2 16 16 16 1 3 1 3 5.3312 179.4636 -173.602 0.5304 0.7495 -178.6877 179.6796 0.2425 113.8667 -59.7876 50.877 177.6498 -23.3977 73.1534 5.1716 164.1241 -99.3248 -143.2227 111.6102 -174.5233 0.4586 -108.1406 66.8413 -1.0885 173.8934 -9.6782 175.2826 -95.3561 89.6047 176.3086 1.2694 108.6333 -127.1589 -8.0833 116.1245 -134.7561 -10.5483 -87.1344 108.7998 -99.7686 75.5308 170.569 -14.1316 6.9799 -177.7207 174.2772 -6.611 -10.197 168.9149 178.7611 -0.3887 -35.1373 143.8911 60.8048 -179.4353 -59.682 -0.9478 179.5419 -175.2866 5.2031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01944 0.00080 0.00161 0.00219 0.00260 0.00393 0.00501 0.00558 0.00795 0.00902 0.01050 0.01172 0.01411 0.01553 0.01709 0.01912 0.01993 0.02155 0.02263 0.02743 0.02932 0.03234 0.04640 0.04759 0.04823 0.05617 0.06525 0.08234 0.08474 0.08783 0.09485 0.10125 0.10777 0.11187 0.11527 0.13298 0.18147 0.18935 0.19092 0.20364 0.22626 0.23697 0.24525 0.25166 0.25855 0.28004 0.32381 0.34131 0.34320 0.34507 0.35431 0.36418 0.36591 0.36704 0.36793 0.37678 0.38254 0.38373 0.39887 0.42089 0.47599 0.48813 0.48962 0.50583 0.53771 0.83208 R13 A23 D43 D13 R14 1 0.72728 0.22116 0.20083 0.19957 0.19826 D42 D16 D38 A16 A17 Angle between quadratic step and forces= 73.75 degrees. 1 2 0.00050675 0.00000018 0.00000018 0.00000012 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 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 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 2.05220 2.64466 2.61279 2.05500 4.42276 2.05209 2.75921 4.73068 2.57684 2.56445 2.28628 2.26688 4.73269 4.89713 2.06392 2.06345 2.56498 2.06286 2.76584 1.90957 2.54159 2.29591 2.07937 2.07155 2.07951 2.67028 2.57008 2.21028 2.21410 1.85864 2.35111 2.27169 2.14835 1.45591 1.88791 1.85740 2.00959 2.02670 1.64832 2.17916 1.76504 1.99659 1.63888 1.76155 1.67182 1.84318 2.05672 2.08383 2.10782 1.85072 2.13316 2.10021 2.04705 2.29677 1.90405 2.07812 1.95601 2.19595 2.13111 1.92011 1.88769 1.93984 1.92039 1.85706 1.93902 2.02830 2.32779 2.07578 1.93627 2.26714 2.30121 1.86816 2.11377 0.09305 3.13223 -3.02993 0.00926 0.01308 -3.11869 3.13600 0.00423 1.98735 -1.04349 0.88797 3.10057 -0.40837 1.27677 0.09026 2.86451 -1.73354 -2.49971 1.94796 -3.04601 0.00800 -1.88741 1.16660 -0.01900 3.03501 -0.16892 3.05926 -1.66428 1.56390 3.07717 0.02216 1.89601 -2.21934 -0.14108 2.02675 -2.35194 -0.18410 -1.52078 1.89892 -1.74129 1.31826 2.97699 -0.24664 0.12182 -3.10181 3.04171 -0.11538 -0.17797 2.94812 3.11997 -0.00678 -0.61326 2.51137 1.06124 -3.13174 -1.04165 -0.01654 3.13360 -3.05933 0.09081 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 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00167 0.00000 0.00005 0.00041 0.00001 -0.00000 0.00000 0.00000 0.00013 0.00042 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00005 0.00003 0.00003 -0.00002 0.00004 -0.00021 0.00002 0.00028 -0.00003 -0.00015 -0.00003 0.00007 -0.00002 -0.00010 -0.00003 0.00005 -0.00002 -0.00004 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 0.00010 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00022 -0.00000 0.00015 -0.00007 0.00002 -0.00028 0.00010 -0.00020 -0.00088 -0.00064 0.00129 -0.00020 -0.00030 -0.00026 -0.00019 -0.00029 -0.00024 0.00065 0.00065 0.00033 0.00014 0.00036 0.00017 0.00032 0.00013 0.00150 -0.00047 0.00150 -0.00046 0.00150 -0.00046 0.00059 0.00051 0.00063 0.00055 0.00063 0.00055 -0.00042 -0.00047 0.00014 0.00012 0.00003 0.00001 -0.00002 -0.00004 0.00008 0.00007 0.00006 0.00005 -0.00000 0.00001 -0.00084 -0.00085 0.00006 0.00005 0.00006 0.00042 0.00016 -0.00182 -0.00209 0.00000 0.00001 0.00000 -0.00000 -0.00167 0.00000 0.00005 0.00041 0.00001 -0.00000 0.00000 0.00000 0.00013 0.00042 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00005 0.00003 0.00003 -0.00002 0.00004 -0.00021 0.00002 0.00028 -0.00003 -0.00015 -0.00003 0.00007 -0.00002 -0.00010 -0.00003 0.00005 -0.00002 -0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 0.00010 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00022 -0.00000 0.00015 -0.00007 0.00002 -0.00028 0.00010 -0.00020 -0.00088 -0.00064 0.00129 -0.00020 -0.00030 -0.00026 -0.00019 -0.00029 -0.00024 0.00065 0.00065 0.00033 0.00014 0.00036 0.00017 0.00032 0.00013 0.00150 -0.00047 0.00150 -0.00046 0.00150 -0.00046 0.00059 0.00051 0.00063 0.00055 0.00063 0.00055 -0.00042 -0.00047 0.00014 0.00012 0.00003 0.00001 -0.00002 -0.00004 0.00008 0.00007 0.00006 0.00005 -0.00000 0.00001 -0.00084 -0.00085 0.00006 0.00005 0.00006 0.00042 0.00016 -0.00182 -0.00209 2.05220 2.64467 2.61279 2.05500 4.42109 2.05209 2.75926 4.73109 2.57685 2.56445 2.28628 2.26688 4.73282 4.89755 2.06392 2.06345 2.56497 2.06286 2.76584 1.90958 2.54159 2.29591 2.07937 2.07155 2.07951 2.67028 2.57007 2.21027 2.21410 1.85865 2.35115 2.27172 2.14832 1.45593 1.88787 1.85739 2.00955 2.02673 1.64835 2.17914 1.76508 1.99638 1.63891 1.76183 1.67178 1.84303 2.05669 2.08390 2.10780 1.85061 2.13313 2.10026 2.04703 2.29674 1.90405 2.07814 1.95600 2.19596 2.13111 1.92010 1.88769 1.93984 1.92039 1.85706 1.93902 2.02830 2.32763 2.07588 1.93630 2.26719 2.30122 1.86814 2.11378 0.09327 3.13223 -3.02978 0.00918 0.01310 -3.11897 3.13610 0.00403 1.98647 -1.04413 0.88926 3.10037 -0.40867 1.27651 0.09007 2.86421 -1.73379 -2.49906 1.94862 -3.04567 0.00815 -1.88705 1.16677 -0.01868 3.03514 -0.16742 3.05879 -1.66278 1.56343 3.07867 0.02169 1.89660 -2.21883 -0.14045 2.02730 -2.35131 -0.18355 -1.52121 1.89844 -1.74115 1.31838 2.97702 -0.24663 0.12180 -3.10185 3.04179 -0.11531 -0.17791 2.94817 3.11997 -0.00678 -0.61410 2.51053 1.06130 -3.13168 -1.04159 -0.01612 3.13376 -3.06115 0.08873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001907 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.917596e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141678715 0.000000 2.271963 0.000000 2.257062 4.356464 0.000000 2.250892 2.117280 3.258339 0.000000 3.683300 2.838403 4.577939 1.460109 0.000000 4.466592 4.004450 4.821644 2.257575 1.209845 0.000000 4.229170 2.735400 5.511849 2.261241 1.199580 2.135796 0.000000 4.456675 3.484709 5.446153 2.995073 2.504429 2.984224 2.849551 0.000000 3.512266 2.793686 4.627880 2.503368 2.591450 3.281670 3.055061 1.092177 0.000000 5.013632 4.385947 5.575117 3.427804 2.831266 2.854352 3.422379 1.091931 1.870587 0.000000 5.319454 3.812308 6.618956 3.876003 3.153336 3.756882 2.962204 1.357331 2.119064 2.133328 0.000000 6.350365 4.822512 7.536060 4.735847 3.775631 4.143859 3.509355 2.148023 3.101598 2.500587 1.091616 0.000000 1.085978 2.771226 2.759222 3.299040 4.696746 5.536655 5.121537 5.261188 4.245863 5.890067 6.028930 7.097539 0.000000 3.196133 4.091084 2.575053 2.046841 2.670517 2.437229 3.809056 4.055486 3.705546 3.929682 5.229558 5.917506 4.227292 0.000000 1.399493 1.087461 3.301235 1.363606 2.561123 3.564965 2.899864 3.497247 2.709921 4.199671 4.178122 5.182685 2.225291 3.127432 0.000000 5.194795 3.295318 6.902655 4.145461 3.683156 4.596474 3.157303 2.447676 2.664637 3.448802 1.463620 2.190607 5.714007 5.881046 4.004741 0.000000 6.887500 4.754912 8.868395 6.145079 5.711697 6.681113 4.874783 4.780669 4.939498 5.740349 3.637417 3.901143 7.172065 8.043431 5.727491 2.341908 0.000000 6.733435 4.753755 8.759838 6.331067 6.128204 7.156395 5.421956 5.006403 4.970108 6.005906 4.017924 4.449495 6.873715 8.235769 5.728411 2.660934 1.100354 0.000000 7.974596 5.826541 9.932518 7.140999 6.586327 7.480367 5.699892 5.597811 5.879541 6.476959 4.346685 4.366553 8.268025 9.002097 6.792925 3.235194 1.096216 1.799480 0.000000 6.577671 4.348476 8.638210 5.855827 5.459386 6.491590 4.501484 5.027499 5.108700 6.028353 3.999354 4.359802 6.851589 7.832373 5.379966 2.652332 1.100431 1.782240 1.799723 0.000000 6.475959 4.453576 8.240345 5.413503 4.800894 5.640378 4.087176 3.588594 3.962523 4.460535 2.330329 2.492528 6.935589 7.151354 5.263345 1.344953 1.413052 2.080682 2.018216 2.080171 0.000000 4.323029 2.340424 6.250009 3.705121 3.644910 4.739045 3.162949 2.868865 2.612850 3.959392 2.387381 3.308119 4.707495 5.610037 3.200181 1.214944 2.625670 2.633632 3.695340 2.622922 2.240944 0.000000 2.205277 3.199458 2.134261 1.357049 2.477321 2.717209 3.500959 3.766034 3.197988 3.899812 4.888130 5.713584 3.259179 1.010503 2.178819 5.326566 7.410270 7.519697 8.416343 7.171173 6.632711 4.890187 0.000000 1.382629 3.298753 1.085921 2.238407 3.630161 4.053057 4.491273 4.581898 3.756752 4.845297 5.677014 6.617627 2.211863 2.152623 2.229099 5.888722 7.829042 7.763806 8.890762 7.573578 7.217426 5.222985 1.360025 0.000000 2.0751310 0.4333919 0.3875014 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. 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= 240 240 240 240 240 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -558.103426661635 -558.103426662 1 0.7836 5.525963859360e+02 -2.636117293968e+03 8.569148155946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572743210 LenY= 1572685169 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. 0.7836 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1381958207. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.18D-14 1.33D-09 XBig12= 2.69D+02 1.28D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.18D-14 1.33D-09 XBig12= 2.73D+01 7.98D-01. 72 vectors produced by pass 2 Test12= 2.18D-14 1.33D-09 XBig12= 8.95D-01 1.71D-01. 72 vectors produced by pass 3 Test12= 2.18D-14 1.33D-09 XBig12= 1.62D-02 1.56D-02. 72 vectors produced by pass 4 Test12= 2.18D-14 1.33D-09 XBig12= 1.68D-04 1.29D-03. 72 vectors produced by pass 5 Test12= 2.18D-14 1.33D-09 XBig12= 1.63D-06 1.11D-04. 72 vectors produced by pass 6 Test12= 2.18D-14 1.33D-09 XBig12= 1.64D-08 1.13D-05. 44 vectors produced by pass 7 Test12= 2.18D-14 1.33D-09 XBig12= 1.26D-10 1.03D-06. 8 vectors produced by pass 8 Test12= 2.18D-14 1.33D-09 XBig12= 8.19D-13 6.82D-08. 3 vectors produced by pass 9 Test12= 2.18D-14 1.33D-09 XBig12= 5.58D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 559 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.69 Bohr**3. 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-0.1959735 -0.1238588 -0.0779233 0.0578259 0.0813244 -0.1022648 0.1392467 -0.0822991 0.0544015 -0.2344788 -0.12175 -0.1494283 2.6459871 0.777142 -0.4764537 -0.118485 -0.045041 -0.0046358 -1.1241027 -0.4775798 0.0725668 -0.0545911 -0.0387397 -0.0268001 -0.0931223 -0.0279456 -0.037976 0.2968604 0.1104593 0.0090084 0.0054016 0.0133111 -0.0174625 0.0718671 -0.0037166 0.0380733 0.2002834 0.1253339 0.0382546 -2.5831422 -0.5033626 0.4140787 1.5658184 0.1069973 -0.1249697 -0.3721587 0.0820855 -0.1323185 -0.0110624 -0.0547961 -0.022777 -0.017858 0.007929 -0.0099302 0.0291346 -0.0154929 0.1179396 0.1114141 -0.0094896 -0.0142905 -0.0257477 0.0367036 -0.0400927 -0.0273578 -0.0479576 0.1292184 0.2816618 -0.0674708 -0.0601291 -0.2925917 0.1885991 -0.0150258 -0.0225706 -0.0423405 0.261414 0.4776591 0.274127 0.0504875 -1.5603738 -0.7520627 0.0684052 -0.2334453 -0.0397662 -0.0383568 2.6484081 -0.2018461 0.186346 -2.4984349 0.6116605 0.2240622 0.5788165 -0.1278241 0.3560537 0.7670985 -0.1834031 0.044218 -0.7240047 0.5360112 -0.0601036 0.1651041 -0.0662414 0.2943416 0.0177295 -0.0140968 -0.0427604 0.1570907 -0.0339787 -0.0378412 -0.0013679 -0.0776537 -0.0545779 -0.1681895 0.0108487 -0.0349072 -0.0127377 0.0393996 -0.0042418 -0.0478051 0.0064744 0.0763299 -0.0062098 -0.0264989 0.0832952 0.1465088 -0.0047621 0.0412586 -0.0136135 0.0576474 -0.0524525 -2.522241 0.2663582 -0.1189384 0.7643277 -0.6188394 0.0586021 -0.498389 0.0957598 -0.3268759 -0.3438063 0.0930897 -0.1370825 0.9357067 -0.6580696 -0.1392502 -0.0555239 0.0403758 -0.3543994 -0.6431137 -0.2206809 0.003362 1.7558805 0.0839815 0.0213611 0.0855408 -0.0855464 -0.155212 -0.9035413 -0.3237875 0.0134484 -1.298008 -0.1065715 0.1141377 -0.722126 -0.1444819 -0.0410233 268.44459|40.1799104|127.2709935|-1.3347313|5.2455121|83.3662458 -0.000004356 0.000001421 -0.000007413 0.000000259 -0.000000827 -0.000001702 -0.000001651 0.000000224 0.000002746 0.000013169 0.000012672 0.000003232 0.000001561 0.000000621 0.000006362 0.000000651 -0.000000740 0.000000171 0.000000132 -0.000000001 0.000001432 0.000022975 -0.000000753 -0.000006699 -0.000004104 0.000001876 -0.000001002 -0.000000991 -0.000000496 0.000003064 -0.000020195 0.000007240 -0.000000171 -0.000000079 -0.000000060 0.000000292 -0.000000921 0.000000494 -0.000000313 -0.000003169 0.000005632 -0.000009618 0.000011820 -0.000011067 0.000005988 -0.000000860 -0.000020921 0.000002314 0.000000754 -0.000002099 -0.000001102 -0.000000293 -0.000000079 -0.000002039 -0.000000167 -0.000000804 -0.000001968 -0.000000002 -0.000000802 -0.000002030 -0.000004528 0.000001629 -0.000000949 0.000002232 0.000012286 -0.000003148 -0.000006793 0.000002133 0.000027926 -0.000005442 -0.000007579 -0.000015373 154.8981 AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.7744,-1.5781,-.3769;-.6751,-1.464,.4844;-4.7041,-.5197,-.8773;-1.9175,.2443,.6286;-1.0472,1.2481,1.2345;-1.5456,2.3411,1.3784;-.1191,.8289,1.8684;.3103,1.605,-.8396;-.2613,.7397,-1.182;-.086,2.5981,-1.061;1.6038,1.4419,-.4619;2.2615,2.2887,-.257;-2.8742,-2.5825,-.7777;-3.5617,1.4321,.354;-1.6627,-1.052,.2909;2.1386,.1019,-.2156;4.0643,-1.125,.3048;3.9527,-1.8169,-.5436;5.1261,-.922,.4862;3.6134,-1.5947,1.1919;3.4611,.1225,.0278;1.4962,-.9293,-.2061;-3.158,.5271,.1564;-3.7082,-.5608,-.4464; Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C7H12BN2O2)] 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 0 154.8981 AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.7744,-1.5781,-.3769;-.6751,-1.464,.4844;-4.7041,-.5197,-.8773;-1.9175,.2443,.6286;-1.0472,1.2481,1.2345;-1.5456,2.3411,1.3784;-.1191,.8289,1.8684;.3103,1.605,-.8396;-.2613,.7397,-1.182;-.086,2.5981,-1.061;1.6038,1.4419,-.4619;2.2615,2.2887,-.257;-2.8742,-2.5825,-.7777;-3.5617,1.4321,.354;-1.6627,-1.052,.2909;2.1386,.1019,-.2156;4.0643,-1.125,.3048;3.9527,-1.8169,-.5436;5.1261,-.922,.4862;3.6134,-1.5947,1.1919;3.4611,.1225,.0278;1.4962,-.9293,-.2061;-3.158,.5271,.1564;-3.7082,-.5608,-.4464; chk=NN_COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 1 1 14 11 1 1 12 1 1 12 1 1 1 12 12 12 1 1 1 16 16 14 12 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 0 1 1 2 3 1 1 0 1 1 0 1 1 1 0 0 0 1 1 1 0 0 2 0 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "NN_COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 612 A 540 A 540 816 612 45 44 668.5168336475 24 24 24 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 -0.0141678715 0.000000 2.271963 0.000000 2.257062 4.356464 0.000000 2.250892 2.117280 3.258339 0.000000 3.683300 2.838403 4.577939 1.460109 0.000000 4.466592 4.004450 4.821644 2.257575 1.209845 0.000000 4.229170 2.735400 5.511849 2.261241 1.199580 2.135796 0.000000 4.456675 3.484709 5.446153 2.995073 2.504429 2.984224 2.849551 0.000000 3.512266 2.793686 4.627880 2.503368 2.591450 3.281670 3.055061 1.092177 0.000000 5.013632 4.385947 5.575117 3.427804 2.831266 2.854352 3.422379 1.091931 1.870587 0.000000 5.319454 3.812308 6.618956 3.876003 3.153336 3.756882 2.962204 1.357331 2.119064 2.133328 0.000000 6.350365 4.822512 7.536060 4.735847 3.775631 4.143859 3.509355 2.148023 3.101598 2.500587 1.091616 0.000000 1.085978 2.771226 2.759222 3.299040 4.696746 5.536655 5.121537 5.261188 4.245863 5.890067 6.028930 7.097539 0.000000 3.196133 4.091084 2.575053 2.046841 2.670517 2.437229 3.809056 4.055486 3.705546 3.929682 5.229558 5.917506 4.227292 0.000000 1.399493 1.087461 3.301235 1.363606 2.561123 3.564965 2.899864 3.497247 2.709921 4.199671 4.178122 5.182685 2.225291 3.127432 0.000000 5.194795 3.295318 6.902655 4.145461 3.683156 4.596474 3.157303 2.447676 2.664637 3.448802 1.463620 2.190607 5.714007 5.881046 4.004741 0.000000 6.887500 4.754912 8.868395 6.145079 5.711697 6.681113 4.874783 4.780669 4.939498 5.740349 3.637417 3.901143 7.172065 8.043431 5.727491 2.341908 0.000000 6.733435 4.753755 8.759838 6.331067 6.128204 7.156395 5.421956 5.006403 4.970108 6.005906 4.017924 4.449495 6.873715 8.235769 5.728411 2.660934 1.100354 0.000000 7.974596 5.826541 9.932518 7.140999 6.586327 7.480367 5.699892 5.597811 5.879541 6.476959 4.346685 4.366553 8.268025 9.002097 6.792925 3.235194 1.096216 1.799480 0.000000 6.577671 4.348476 8.638210 5.855827 5.459386 6.491590 4.501484 5.027499 5.108700 6.028353 3.999354 4.359802 6.851589 7.832373 5.379966 2.652332 1.100431 1.782240 1.799723 0.000000 6.475959 4.453576 8.240345 5.413503 4.800894 5.640378 4.087176 3.588594 3.962523 4.460535 2.330329 2.492528 6.935589 7.151354 5.263345 1.344953 1.413052 2.080682 2.018216 2.080171 0.000000 4.323029 2.340424 6.250009 3.705121 3.644910 4.739045 3.162949 2.868865 2.612850 3.959392 2.387381 3.308119 4.707495 5.610037 3.200181 1.214944 2.625670 2.633632 3.695340 2.622922 2.240944 0.000000 2.205277 3.199458 2.134261 1.357049 2.477321 2.717209 3.500959 3.766034 3.197988 3.899812 4.888130 5.713584 3.259179 1.010503 2.178819 5.326566 7.410270 7.519697 8.416343 7.171173 6.632711 4.890187 0.000000 1.382629 3.298753 1.085921 2.238407 3.630161 4.053057 4.491273 4.581898 3.756752 4.845297 5.677014 6.617627 2.211863 2.152623 2.229099 5.888722 7.829042 7.763806 8.890762 7.573578 7.217426 5.222985 1.360025 0.000000 C7H12BN2O2(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 0 154.8981 AuxInfo=1/0/N:8,17,11,16,22,21;1,24,15,5,23,4/CRV:1.3,3.3,4.3,5.1;1.3,2.3,3.3/rA:24nC3HHNBHHC3HHC3HHHC3C3CHHHOO1NC3/rB:;;;s4;s5;s5;;s8;s8;s8;s11;s1;;s1s2s4;s11;;s17;s17;s17;s16s17;s16;s4s14;s1s3s23;/rC:-2.7716,-1.5794,-.3661;-.6742,-1.4507,.4976;-4.7005,-.5299,-.8879;-1.9172,.2595,.611;-1.0484,1.2733,1.2021;-1.5473,2.3684,1.3269;-.1215,.8649,1.8447;.3135,1.5964,-.8748;-.2573,.7254,-1.2041;-.0826,2.5856,-1.1134;1.6062,1.4398,-.4918;2.2633,2.29,-.2995;-2.8704,-2.5902,-.7505;-3.561,1.4423,.3134;-1.6614,-1.0421,.2953;2.1407,.1042,-.2223;4.0655,-1.1136,.3222;3.9559,-1.8194,-.5148;5.127,-.9074,.5025;3.6129,-1.5687,1.2161;3.4628,.129,.0235;1.4985,-.9269,-.1971;-3.1567,.5342,.1317;-3.7054,-.5636,-.4544; 2.0751310 0.4333919 0.3875014 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= 609 609 609 609 609 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -558.437130821954 -558.578139112442 -0.141008290488 -558.724270421265 -0.146131308823 -558.724501337909 -0.000230916645 -558.724555006537 -0.000053668628 -558.724569390453 -0.000014383916 -558.724571439446 -0.000002048993 -558.724572804893 -0.000001365448 -558.724573633167 -0.000000828273 -558.724574151846 -0.000000518680 -558.724574246684 -0.000000094837 -558.724574270581 -0.000000023897 -558.724574278846 -0.000000008265 -558.724574281608 -0.000000002763 -558.724574282339 -0.000000000731 -558.724574282491 -0.000000000152 -558.724574282526 -0.000000000035 -558.724574282538 -0.000000000012 -558.724574283 18 0.7827 5.558710592385e+02 -2.640497242096e+03 8.573989427990e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572101642 LenY= 1571726486 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. 0.7827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H N B H H C H H C H H H C C C H H H O O N C 13 1 1 14 11 1 1 13 1 1 13 1 1 1 13 13 13 1 1 1 17 17 14 13 -0.01612 -0.00422 -0.00347 -0.03471 0.03336 -0.00602 -0.00702 -0.01552 0.00436 0.00274 0.01365 -0.00355 0.00098 -0.00168 0.01893 -0.00977 -0.00070 0.00053 -0.00001 0.00054 0.00166 0.00594 0.01361 0.01117 -18.11802 -18.84801 -15.52435 -11.21479 47.84347 -26.90500 -31.39085 -17.45185 19.47772 12.23722 15.34169 -15.86079 4.37649 -7.51378 21.27985 -10.98244 -0.78315 2.38018 -0.03160 2.39329 -1.00899 -3.59905 4.39815 12.56123 -6.46496 -6.72544 -5.53948 -4.00172 17.07174 -9.60037 -11.20104 -6.22725 6.95013 4.36654 5.47430 -5.65953 1.56164 -2.68110 7.59318 -3.91881 -0.27945 0.84931 -0.01128 0.85399 -0.36003 -1.28423 1.56937 4.48216 -6.04352 -6.28702 -5.17837 -3.74085 15.95886 -8.97454 -10.47086 -5.82131 6.49707 4.08190 5.11744 -5.29059 1.45984 -2.50633 7.09819 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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)|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) GINC-BERON210 GRUFOR 2025-06-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-558.7245743 S2=0.782708 S2-1=0. 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