Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 23-Feb-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 (5D, 7F) def2SVP RM062X def2SVP FOpt #p opt freq scrf=(smd,solvent=thf) nosymm def2svp m062x 104.063 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-3.8909,.6702,1.1539;-3.723,1.4699,2.0395;-5.0649,.475,.5477;-6.1392,1.2943,.9925;-7.0138,1.0022,.4036;-6.3331,1.1319,2.0608;-5.9128,2.3562,.8298;-2.8364,-.1909,.5952;-2.8165,-1.0006,-.6608;-2.335,-1.9868,-.6224;-1.9543,.2049,-.5464;-2.0104,1.1402,-1.0991;-1.3661,-.042,.8008;-.7918,-.9648,.9641;-1.034,.8297,1.3711;-3.6932,-.9279,-1.3087; /home/kwy/g16/g16 Output=/home/kwy/Working/cycloadd/A.log chk=A.chk #p opt freq scrf=(smd,solvent=thf) nosymm def2svp m062x 1/18=20,19=15,26=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=1,70=32201,71=1,72=20,74=-55/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=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=1,70=32205,71=1,72=20,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=15,26=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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 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 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2049 1.3357 1.4716 1.4224 1.0941 1.0977 1.0979 1.4944 1.496 1.492 1.0982 1.4865 1.0925 1.0879 1.4906 1.0991 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 123.576 124.58 111.8379 115.9607 106.3563 110.6395 110.7915 110.0729 110.0779 108.8867 130.213 123.878 126.5387 99.0216 117.5796 116.8538 118.1137 115.6133 117.2054 125.7843 128.9175 99.4464 128.4576 116.8461 116.7943 118.6534 117.3379 115.6688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 15 1.0134 -178.1279 -165.5796 -88.8876 -13.6882 13.5515 90.2434 165.4429 -179.6464 -60.1236 60.7408 -141.1999 3.0069 61.3375 -154.4557 -1.8877 138.9281 -4.1543 -62.4362 154.4814 138.8193 -60.3284 -6.8427 154.0096 59.0636 -153.9889 -139.9566 6.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. local minimum Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01109 0.01388 0.02383 0.02538 0.02799 0.03176 0.03191 0.03481 0.04187 0.05317 0.05850 0.07224 0.07388 0.10198 0.10610 0.10784 0.10984 0.15204 0.16007 0.16017 0.16046 0.17312 0.23559 0.25029 0.25043 0.25402 0.26960 0.28438 0.31828 0.33022 0.33849 0.33917 0.33929 0.34262 0.34381 0.34514 0.34934 0.35263 0.35323 0.42030 0.57644 1.01567 -2.94531843e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.27863 2.52648 2.77746 2.68730 2.06903 2.07595 2.07634 2.82707 2.82318 2.82326 2.07275 2.80915 2.06484 2.05558 2.80940 2.07249 2.06563 2.15384 2.17539 1.95383 2.02232 1.85638 1.93186 1.93379 1.92105 1.92081 1.89988 2.27133 2.16058 2.20756 1.72835 2.04936 2.03635 2.07369 2.01608 2.04305 2.18974 2.24270 1.74166 2.24208 2.05306 2.02955 2.07521 2.04124 2.01777 0.01897 -3.10668 -2.88937 -1.55224 -0.24516 0.23605 1.57318 2.88026 -3.13681 -1.05032 1.05910 -2.45072 0.05350 1.08981 -2.68916 -0.03860 2.42902 -0.07358 -1.09087 2.68972 2.43649 -1.04221 -0.11877 2.68572 1.04536 -2.67958 -2.43316 0.12508 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00008 -0.00005 0.00015 -0.00001 -0.00005 -0.00004 -0.00005 -0.00012 0.00018 0.00001 0.00009 0.00004 0.00000 0.00002 0.00013 0.00016 0.00005 0.00006 -0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 -0.00016 -0.00009 0.00005 0.00004 -0.00007 -0.00004 0.00004 -0.00005 -0.00001 0.00002 -0.00007 -0.00000 0.00005 0.00000 -0.00000 -0.00006 -0.00001 -0.00015 -0.00011 0.00001 -0.00011 -0.00023 -0.00003 -0.00016 -0.00028 -0.00008 -0.00010 -0.00010 -0.00024 -0.00020 -0.00001 0.00002 -0.00002 0.00018 0.00012 -0.00002 -0.00008 -0.00002 -0.00020 0.00005 -0.00012 0.00020 0.00007 0.00003 -0.00010 0.00005 0.00002 -0.00006 0.00003 0.00005 0.00004 0.00005 0.00005 -0.00008 -0.00006 -0.00009 0.00000 0.00000 -0.00002 -0.00007 -0.00015 -0.00004 -0.00007 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00016 -0.00005 0.00001 -0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00010 -0.00003 0.00004 -0.00004 -0.00001 -0.00000 -0.00003 0.00005 -0.00000 0.00010 0.00013 0.00005 -0.00007 -0.00019 0.00002 -0.00010 -0.00022 -0.00004 -0.00004 -0.00004 -0.00019 -0.00017 0.00001 0.00003 0.00001 0.00022 0.00024 0.00003 0.00005 0.00013 0.00003 0.00014 0.00004 -0.00002 0.00001 -0.00012 -0.00009 -0.00004 -0.00003 0.00009 0.00002 -0.00000 0.00000 -0.00001 -0.00007 0.00011 -0.00005 0.00000 0.00005 0.00000 -0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00008 -0.00032 -0.00014 0.00006 0.00004 -0.00002 -0.00003 0.00001 -0.00004 -0.00012 -0.00001 -0.00003 -0.00005 0.00004 -0.00000 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00007 -0.00018 -0.00042 -0.00001 -0.00026 -0.00049 -0.00013 -0.00014 -0.00014 -0.00042 -0.00038 -0.00000 0.00005 -0.00001 0.00040 0.00036 0.00001 -0.00003 0.00011 -0.00017 0.00019 -0.00008 0.00018 0.00008 -0.00009 -0.00019 2.27859 2.52644 2.77756 2.68732 2.06903 2.07595 2.07633 2.82700 2.82328 2.82321 2.07275 2.80920 2.06484 2.05558 2.80946 2.07250 2.06563 2.15384 2.17539 1.95384 2.02234 1.85640 1.93185 1.93379 1.92103 1.92081 1.89988 2.27126 2.16026 2.20741 1.72841 2.04941 2.03633 2.07367 2.01609 2.04301 2.18963 2.24269 1.74162 2.24203 2.05310 2.02955 2.07518 2.04123 2.01776 0.01892 -3.10666 -2.88930 -1.55242 -0.24558 0.23604 1.57292 2.87976 -3.13694 -1.05046 1.05896 -2.45114 0.05312 1.08981 -2.68911 -0.03861 2.42942 -0.07322 -1.09086 2.68969 2.43660 -1.04238 -0.11857 2.68564 1.04554 -2.67950 -2.43325 0.12490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001075 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.286228e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2058 1.337 1.4698 1.4221 1.0949 1.0985 1.0988 1.496 1.494 1.494 1.0968 1.4865 1.0927 1.0878 1.4867 1.0967 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 123.4061 124.6408 111.9462 115.8704 106.3626 110.6875 110.7979 110.068 110.0545 108.8549 130.1379 123.7919 126.4836 99.0273 117.42 116.6743 118.8138 115.5131 117.0581 125.463 128.4974 99.7895 128.4617 117.6316 116.2846 118.9007 116.9542 115.6098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 1.0869 -177.9997 -165.5487 -88.9366 -14.0467 13.5246 90.1367 165.0265 -179.7261 -60.1789 60.6819 -140.4156 3.0652 62.4416 -154.0777 -2.2116 139.1726 -4.2157 -62.5021 154.1096 139.6007 -59.7141 -6.8049 153.8803 59.8948 -153.5284 -139.4101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-3.8909,.6702,1.1539;-3.723,1.4699,2.0395;-5.0649,.475,.5477;-6.1392,1.2943,.9925;-7.0138,1.0022,.4036;-6.3331,1.1319,2.0608;-5.9128,2.3562,.8298;-2.8364,-.1909,.5952;-2.8165,-1.0006,-.6608;-2.335,-1.9868,-.6224;-1.9543,.2049,-.5464;-2.0104,1.1402,-1.0991;-1.3661,-.042,.8008;-.7918,-.9648,.9641;-1.034,.8297,1.3711;-3.6932,-.9279,-1.3087; 0.000000 1.204947 0.000000 1.335679 2.239664 0.000000 2.338958 2.639183 1.422428 0.000000 3.228925 3.704650 2.024067 1.094088 0.000000 2.645751 2.631993 2.080661 1.097749 1.796248 0.000000 2.652466 2.654040 2.082618 1.097874 1.796406 1.786229 0.000000 1.471633 2.372852 2.326392 3.643168 4.348690 4.015573 4.000872 0.000000 2.690518 3.770454 2.948386 4.363517 4.770852 4.931581 4.803790 1.494441 0.000000 3.554728 4.578344 3.857769 5.276964 5.646107 5.736804 5.811322 2.226928 1.098237 0.000000 2.618770 3.378667 3.308485 4.590103 5.209297 5.179828 4.710824 1.495962 1.486459 2.225807 0.000000 2.972041 3.590578 3.533338 4.630972 5.225970 5.354465 4.519719 2.307520 2.329120 3.179778 1.087890 0.000000 2.646938 3.061861 3.743324 4.960359 5.757118 5.257028 5.140453 1.492012 2.271283 2.597395 1.490590 2.328610 0.000000 3.509059 3.959298 4.528343 5.805118 6.549541 6.025336 6.105020 2.217040 2.596344 2.437786 2.236310 3.189494 1.099109 0.000000 2.869534 2.843798 4.129420 5.140296 6.060013 5.352315 5.140582 2.211842 3.264316 3.687726 2.216787 2.674262 1.093350 1.855947 0.000000 2.942371 4.118333 2.701103 4.027035 4.205191 4.750276 4.503901 2.214037 1.092510 1.853934 2.210891 2.674475 3.263434 3.685767 4.164336 0.000000 4.5978706 1.5355913 1.2475691 -10.57599 -10.57206 -10.57118 -1.21823 -1.11912 -1.03640 -0.82655 -0.77770 -0.71098 -0.65822 -0.62805 -0.60722 -0.56148 -0.55236 -0.51818 -0.50180 -0.48672 -0.46055 -0.43629 -0.42836 -0.41006 -0.38533 -0.36790 -0.34513 -0.30733 0.04906 0.11276 0.13288 0.13513 0.15358 0.15926 0.17691 0.18582 0.19384 0.19728 0.20608 0.22364 0.25293 0.27405 0.30004 0.33409 0.35133 0.38151 0.47512 0.48479 0.49372 0.50504 0.51985 0.52941 0.54065 0.58717 0.59998 0.62169 0.63878 0.66762 0.68535 0.69372 0.69891 0.70403 0.70979 0.71665 0.71949 0.73791 0.73891 0.74571 0.75048 0.75675 0.77120 0.78587 0.83757 0.85538 0.88407 0.93481 0.95645 1.06188 1.11027 1.14603 1.19072 1.24392 1.28921 1.31530 1.33821 1.35192 1.45779 1.49316 1.50302 1.54332 1.56316 1.57536 1.61576 1.64255 1.64947 1.65078 1.67017 1.72920 1.73964 1.76961 1.78094 1.79148 1.83300 1.84130 1.86661 1.88990 1.92246 1.93171 1.94668 1.95470 1.98374 2.02184 2.06548 2.09135 2.11298 2.13022 2.20119 2.22499 2.22750 2.27154 2.28606 2.34699 2.35722 2.38777 2.40697 2.45908 2.55079 2.56311 2.63340 2.66914 2.69940 2.71591 2.75783 2.78342 2.80381 2.84955 2.86050 2.91756 2.92411 2.96141 2.97027 2.98358 3.04553 3.12680 3.21438 3.27181 3.29275 3.50452 3.68884 3.72732 -0.8839 -0.3151 -2.0720 2.2746 -33.6207 -47.1287 -52.4882 -1.7490 6.3690 -3.7652 10.7918 -2.7161 -8.0757 -1.7490 6.3690 -3.7652 362.0668 -52.7360 -97.2329 163.1942 10.2115 -34.5627 179.3647 -26.1585 -36.5290 9.6699 -3143.7161 -281.5807 -395.1306 50.9902 278.4920 284.3605 -115.0593 402.2201 -129.5028 -718.6647 -787.1515 -126.0482 -45.8636 146.4749 130.5120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-3.8903,.664,1.1541;-3.725,1.4629,2.042;-5.0652,.4726,.5454;-6.1361,1.2954,.9908;-7.0119,1.0085,.3997;-6.3325,1.1322,2.0592;-5.9048,2.3575,.8305;-2.8364,-.1954,.5966;-2.8159,-1.0026,-.6628;-2.3472,-1.9933,-.6202;-1.9549,.2031,-.5418;-2.0194,1.1392,-1.0922;-1.3643,-.0416,.8004;-.7753,-.9524,.9622;-1.0433,.8358,1.3679;-3.6928,-.9243,-1.3099; 0.000000 1.205797 0.000000 1.336954 2.239762 0.000000 2.338556 2.635587 1.422058 0.000000 3.229900 3.702337 2.024421 1.094885 0.000000 2.646238 2.628412 2.081539 1.098544 1.797500 0.000000 2.651565 2.649401 2.083050 1.098750 1.797521 1.787235 0.000000 1.469770 2.372544 2.327330 3.642270 4.350121 4.015557 3.998402 0.000000 2.689448 3.771110 2.948766 4.363358 4.772857 4.932867 4.802225 1.496020 0.000000 3.548368 4.575100 3.850591 5.269451 5.640158 5.729839 5.804386 2.225413 1.096850 0.000000 2.614312 3.375897 3.305839 4.585234 5.206592 5.176104 4.703832 1.493960 1.486539 2.232616 0.000000 2.961848 3.582952 3.521818 4.616364 5.212341 5.341805 4.503058 2.302350 2.325110 3.184801 1.087766 0.000000 2.646420 3.062343 3.745071 4.959167 5.758334 5.257845 5.135357 1.494005 2.274097 2.606422 1.486671 2.324895 0.000000 3.514659 3.962388 4.539529 5.813042 6.561789 6.035827 6.106078 2.225906 2.609072 2.461380 2.233596 3.184831 1.096715 0.000000 2.860187 2.835370 4.121128 5.127353 6.049083 5.342396 5.122313 2.207540 3.262720 3.695455 2.208672 2.663983 1.093085 1.853094 0.000000 2.938221 4.115236 2.697561 4.023656 4.204151 4.748476 4.499351 2.213512 1.092664 1.851868 2.209404 2.665670 3.264113 3.698029 4.157926 0.000000 4.5986875 1.5369577 1.2483124 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= 160 160 160 160 160 MxSgAt= 16 MxSgA2= 16. 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= 160 160 160 160 160 MxSgAt= 16 MxSgA2= 16. 1 -3.47759173e-01 -1.23973942e-01 -8.15200772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 0.001445198 -0.001664779 -0.001205833 -0.000166937 0.000942306 0.000876014 -0.001060324 0.000124337 -0.000287235 0.000589752 -0.000396886 -0.000051616 -0.000418791 -0.000117241 -0.000285867 -0.000120173 -0.000029085 0.000519630 0.000123049 0.000552092 -0.000094869 -0.000883643 0.001807311 0.000046342 0.001186358 -0.001063290 -0.001265442 -0.001251317 0.000288398 0.000468409 0.000422751 -0.000143131 0.002902978 -0.000330160 -0.000089450 0.000200290 0.000876675 -0.001955206 -0.001099570 0.000135104 0.001732865 -0.000434841 -0.000458633 -0.000015722 -0.000288928 -0.000088911 0.000027481 0.000000539 0.002902978 0.000898688 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -383.401638983192 -383.401642975690 -0.000003992497 -383.401643153869 -0.000000178180 -383.401643166858 -0.000000012989 -383.401643169931 -0.000000003073 -383.401643170045 -0.000000000114 -383.401643170061 -0.000000000016 -383.401643170063 -0.000000000001 -383.401643170 8 3.797533700216e+02 -1.636276180515e+03 5.015518461795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763894852 LenY= 14763868811 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /home/kwy/g16/l716.exe) PT515.600S 2023-02-23T14:12:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C O O C H H H C C H C H C H H H 0.303491 -0.285825 -0.361215 0.125801 0.069069 0.060477 0.059827 -0.274314 0.028276 0.064781 -0.106231 0.091600 0.006494 0.066252 0.076469 0.075047 -0.00000 -10.57607 -10.57215 -10.57112 -1.21783 -1.11859 -1.03687 -0.82630 -0.77840 -0.71133 -0.65834 -0.62788 -0.60752 -0.56117 -0.55222 -0.51803 -0.50289 -0.48668 -0.46019 -0.43636 -0.42774 -0.40994 -0.38573 -0.36768 -0.34492 -0.30803 0.04884 0.11238 0.13318 0.13520 0.15313 0.15930 0.17676 0.18630 0.19373 0.19768 0.20567 0.22365 0.25282 0.27443 0.29986 0.33459 0.35216 0.38199 0.47507 0.48549 0.49378 0.50583 0.51921 0.52844 0.54113 0.58733 0.59921 0.62199 0.63886 0.66754 0.68573 0.69338 0.69874 0.70404 0.70954 0.71642 0.71926 0.73769 0.73901 0.74498 0.75019 0.75673 0.77087 0.78575 0.83661 0.85548 0.88412 0.93463 0.95802 1.06194 1.10991 1.14597 1.19054 1.24427 1.28839 1.31650 1.33734 1.35295 1.45871 1.49031 1.50185 1.54296 1.56535 1.57509 1.61670 1.64512 1.64956 1.65028 1.66979 1.73126 1.73970 1.77069 1.78274 1.79133 1.83283 1.83929 1.86576 1.89009 1.92325 1.93062 1.94700 1.95424 1.98398 2.02197 2.06567 2.09184 2.11325 2.13140 2.20220 2.22672 2.22962 2.27166 2.28442 2.34715 2.35658 2.38720 2.40779 2.45844 2.55043 2.56495 2.63643 2.66891 2.69813 2.71640 2.75817 2.78501 2.80368 2.84869 2.86177 2.91782 2.92510 2.96183 2.97139 2.98400 3.04557 3.12693 3.21485 3.26982 3.29104 3.50423 3.68792 3.72522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C O O C H H H C C H C H C H H H 0.304195 -0.287017 -0.361838 0.124901 0.069130 0.060560 0.059830 -0.274462 0.027068 0.065217 -0.104075 0.091581 0.007711 0.066491 0.075786 0.074923 -0.00000 -3.33745576e-01 -1.24243746e-01 -8.21258567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8483 -0.3158 -2.0874 2.2752 -33.8732 -47.0831 -52.5616 -1.7508 6.4545 -3.7505 10.6327 -2.5771 -8.0556 -1.7508 6.4545 -3.7505 363.8915 -52.4575 -97.4094 163.0569 10.1743 -35.0251 179.6049 -26.0603 -36.4846 9.6553 -3155.7842 -280.5115 -395.5820 51.1233 280.9117 283.4100 -114.5824 402.6233 -129.2970 -718.2433 -788.0716 -125.9030 -46.0309 146.2958 130.1716 0 -383.4016432 5.226E-9 1.489E-5 7.9051716,-1.9160033,-5.9891683,-1.3016438,4.7987826,-2.7884244 C01 [X(C6H8O2)] -0.3337456 -0.1242437 -0.8212586 -0.000011458 0.000035749 -0.000001254 -0.000002020 -0.000005187 -0.000019829 0.000014640 0.000004850 0.000009631 -0.000004274 0.000006825 -0.000001294 -0.000000902 0.000001035 0.000004764 0.000002194 0.000005302 0.000001351 0.000000731 0.000000173 -0.000004086 0.000022992 -0.000063872 0.000013604 -0.000017202 -0.000004267 0.000018264 0.000000608 -0.000002277 0.000006842 0.000012487 0.000014479 -0.000040278 -0.000006941 -0.000003740 0.000000772 -0.000013054 0.000014120 0.000015220 0.000001498 0.000002202 -0.000004478 0.000003667 0.000002052 -0.000005623 -0.000002966 -0.000007443 0.000006395 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-3.8903,.664,1.1541;-3.725,1.4629,2.042;-5.0652,.4726,.5454;-6.1361,1.2954,.9908;-7.0119,1.0085,.3997;-6.3325,1.1322,2.0592;-5.9048,2.3575,.8305;-2.8364,-.1954,.5966;-2.8159,-1.0026,-.6628;-2.3472,-1.9933,-.6202;-1.9549,.2031,-.5418;-2.0194,1.1392,-1.0922;-1.3643,-.0416,.8004;-.7753,-.9524,.9622;-1.0433,.8358,1.3679;-3.6928,-.9243,-1.3099; Gaussian 16 GINC-LOCALHOST KWY TitleCard Required ES64L-G16RevA.03 RM062X def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-3.8903,.664,1.1541;-3.725,1.4629,2.042;-5.0652,.4726,.5454;-6.1361,1.2954,.9908;-7.0119,1.0085,.3997;-6.3325,1.1322,2.0592;-5.9048,2.3575,.8305;-2.8364,-.1954,.5966;-2.8159,-1.0026,-.6628;-2.3472,-1.9933,-.6202;-1.9549,.2031,-.5418;-2.0194,1.1392,-1.0922;-1.3643,-.0416,.8004;-.7753,-.9524,.9622;-1.0433,.8358,1.3679;-3.6928,-.9243,-1.3099; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "A.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2058 1.337 1.4698 1.4221 1.0949 1.0985 1.0988 1.496 1.494 1.494 1.0968 1.4865 1.0927 1.0878 1.4867 1.0967 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 123.4061 124.6408 111.9462 115.8704 106.3626 110.6875 110.7979 110.068 110.0545 108.8549 130.1379 123.7919 126.4836 99.0273 117.42 116.6743 118.8138 115.5131 117.0581 125.463 128.4974 99.7895 128.4617 117.6316 116.2846 118.9007 116.9542 115.6098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 15 1.0869 -177.9997 -165.5487 -88.9366 -14.0467 13.5246 90.1367 165.0265 -179.7261 -60.1789 60.6819 -140.4156 3.0652 62.4416 -154.0777 -2.2116 139.1726 -4.2157 -62.5021 154.1096 139.6007 -59.7141 -6.8049 153.8803 59.8948 -153.5284 -139.4101 7.1668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00257 0.00321 0.00704 0.01392 0.02095 0.02974 0.03019 0.03508 0.03719 0.03880 0.04077 0.05019 0.05253 0.05983 0.06007 0.08098 0.08333 0.10245 0.13255 0.16022 0.18851 0.18967 0.20179 0.20963 0.23201 0.24137 0.25951 0.27829 0.29935 0.31230 0.34793 0.34937 0.34995 0.35167 0.35825 0.36349 0.36451 0.37473 0.39397 0.40501 0.50880 0.93464 Angle between quadratic step and forces= 60.17 degrees. 1 2 0.00070380 0.00000037 0.00000029 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.27863 2.52648 2.77746 2.68730 2.06903 2.07595 2.07634 2.82707 2.82318 2.82326 2.07275 2.80915 2.06484 2.05558 2.80940 2.07249 2.06563 2.15384 2.17539 1.95383 2.02232 1.85638 1.93186 1.93379 1.92105 1.92081 1.89988 2.27133 2.16058 2.20756 1.72835 2.04936 2.03635 2.07369 2.01608 2.04305 2.18974 2.24270 1.74166 2.24208 2.05306 2.02955 2.07521 2.04124 2.01777 0.01897 -3.10668 -2.88937 -1.55224 -0.24516 0.23605 1.57318 2.88026 -3.13681 -1.05032 1.05910 -2.45072 0.05350 1.08981 -2.68916 -0.03860 2.42902 -0.07358 -1.09087 2.68972 2.43649 -1.04221 -0.11877 2.68572 1.04536 -2.67958 -2.43316 0.12508 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 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 -0.00002 -0.00002 0.00008 0.00002 -0.00000 0.00000 -0.00001 -0.00005 0.00026 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00029 -0.00093 -0.00032 0.00010 -0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00045 -0.00012 0.00003 -0.00018 -0.00002 0.00005 -0.00009 0.00004 -0.00002 0.00000 0.00013 0.00045 -0.00040 -0.00112 0.00032 -0.00052 -0.00125 -0.00035 -0.00037 -0.00037 -0.00120 -0.00122 0.00013 0.00011 0.00004 0.00116 0.00116 -0.00009 -0.00010 0.00058 -0.00022 0.00067 -0.00014 0.00025 0.00012 -0.00054 -0.00067 -0.00002 -0.00002 0.00008 0.00002 -0.00000 0.00000 -0.00001 -0.00005 0.00026 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00029 -0.00093 -0.00032 0.00010 -0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00045 -0.00012 0.00003 -0.00018 -0.00002 0.00005 -0.00009 0.00004 -0.00002 0.00000 0.00013 0.00045 -0.00040 -0.00112 0.00032 -0.00052 -0.00125 -0.00035 -0.00037 -0.00037 -0.00120 -0.00122 0.00013 0.00011 0.00004 0.00116 0.00116 -0.00009 -0.00010 0.00058 -0.00022 0.00067 -0.00014 0.00025 0.00012 -0.00054 -0.00067 2.27861 2.52646 2.77754 2.68732 2.06903 2.07595 2.07633 2.82702 2.82343 2.82320 2.07274 2.80917 2.06483 2.05558 2.80945 2.07248 2.06563 2.15383 2.17538 1.95385 2.02233 1.85639 1.93185 1.93379 1.92103 1.92082 1.89989 2.27105 2.15965 2.20723 1.72845 2.04932 2.03637 2.07363 2.01609 2.04306 2.18929 2.24259 1.74168 2.24190 2.05304 2.02959 2.07511 2.04127 2.01776 0.01897 -3.10655 -2.88892 -1.55263 -0.24629 0.23637 1.57266 2.87901 -3.13716 -1.05069 1.05873 -2.45191 0.05227 1.08994 -2.68906 -0.03856 2.43018 -0.07242 -1.09096 2.68962 2.43708 -1.04243 -0.11810 2.68558 1.04561 -2.67945 -2.43370 0.12442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.003159 0.000704 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.838419e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.205797 0.000000 1.336954 2.239762 0.000000 2.338556 2.635587 1.422058 0.000000 3.229900 3.702337 2.024421 1.094885 0.000000 2.646238 2.628412 2.081539 1.098544 1.797500 0.000000 2.651565 2.649401 2.083050 1.098750 1.797521 1.787235 0.000000 1.469770 2.372544 2.327330 3.642270 4.350121 4.015557 3.998402 0.000000 2.689448 3.771110 2.948766 4.363358 4.772857 4.932867 4.802225 1.496020 0.000000 3.548368 4.575100 3.850591 5.269451 5.640158 5.729839 5.804386 2.225413 1.096850 0.000000 2.614312 3.375897 3.305839 4.585234 5.206592 5.176104 4.703832 1.493960 1.486539 2.232616 0.000000 2.961848 3.582952 3.521818 4.616364 5.212341 5.341805 4.503058 2.302350 2.325110 3.184801 1.087766 0.000000 2.646420 3.062343 3.745071 4.959167 5.758334 5.257845 5.135357 1.494005 2.274097 2.606422 1.486671 2.324895 0.000000 3.514659 3.962388 4.539529 5.813042 6.561789 6.035827 6.106078 2.225906 2.609072 2.461380 2.233596 3.184831 1.096715 0.000000 2.860187 2.835370 4.121128 5.127353 6.049083 5.342396 5.122313 2.207540 3.262720 3.695455 2.208672 2.663983 1.093085 1.853094 0.000000 2.938221 4.115236 2.697561 4.023656 4.204151 4.748476 4.499351 2.213512 1.092664 1.851868 2.209404 2.665670 3.264113 3.698029 4.157926 0.000000 4.5986875 1.5369577 1.2483124 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= 160 160 160 160 160 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -383.401643170065 -383.401643170 1 3.797533695023e+02 -1.636276179967e+03 5.015518461509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763894852 LenY= 14763868811 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 4776 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=83388204. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.18D-15 1.96D-09 XBig12= 3.24D+01 2.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.18D-15 1.96D-09 XBig12= 3.53D+00 4.82D-01. 48 vectors produced by pass 2 Test12= 7.18D-15 1.96D-09 XBig12= 4.65D-02 2.94D-02. 48 vectors produced by pass 3 Test12= 7.18D-15 1.96D-09 XBig12= 2.89D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 7.18D-15 1.96D-09 XBig12= 1.60D-06 1.40D-04. 48 vectors produced by pass 5 Test12= 7.18D-15 1.96D-09 XBig12= 5.58D-09 8.78D-06. 25 vectors produced by pass 6 Test12= 7.18D-15 1.96D-09 XBig12= 1.74D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 7.18D-15 1.96D-09 XBig12= 4.63D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 316 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.250 -5.981 73.930 -0.635 9.639 76.268 79.149 -0.429 70.851 -0.666 9.344 77.989 (Enter /home/kwy/g16/l716.exe) PT460.100S 2023-02-23T14:13:27.000 -10.57607 -10.57215 -10.57112 -1.21783 -1.11859 -1.03687 -0.82630 -0.77840 -0.71133 -0.65834 -0.62788 -0.60752 -0.56117 -0.55222 -0.51803 -0.50289 -0.48668 -0.46019 -0.43636 -0.42774 -0.40994 -0.38573 -0.36768 -0.34492 -0.30803 0.04884 0.11238 0.13318 0.13520 0.15313 0.15930 0.17676 0.18630 0.19373 0.19768 0.20567 0.22365 0.25282 0.27443 0.29986 0.33459 0.35216 0.38199 0.47507 0.48549 0.49378 0.50583 0.51921 0.52844 0.54113 0.58733 0.59921 0.62199 0.63886 0.66754 0.68573 0.69338 0.69874 0.70404 0.70954 0.71642 0.71926 0.73769 0.73901 0.74498 0.75019 0.75673 0.77087 0.78575 0.83661 0.85548 0.88412 0.93463 0.95802 1.06194 1.10991 1.14597 1.19054 1.24427 1.28839 1.31650 1.33734 1.35295 1.45871 1.49031 1.50185 1.54296 1.56535 1.57509 1.61670 1.64512 1.64956 1.65028 1.66979 1.73126 1.73970 1.77069 1.78274 1.79133 1.83283 1.83929 1.86576 1.89009 1.92325 1.93062 1.94700 1.95424 1.98398 2.02197 2.06567 2.09184 2.11325 2.13140 2.20220 2.22672 2.22962 2.27166 2.28442 2.34715 2.35658 2.38720 2.40779 2.45844 2.55043 2.56495 2.63643 2.66891 2.69813 2.71640 2.75817 2.78501 2.80368 2.84869 2.86177 2.91782 2.92510 2.96183 2.97139 2.98400 3.04557 3.12693 3.21485 3.26982 3.29104 3.50423 3.68792 3.72522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C O O C H H H C C H C H C H H H 0.304195 -0.287016 -0.361838 0.124901 0.069130 0.060560 0.059830 -0.274462 0.027068 0.065217 -0.104075 0.091581 0.007711 0.066491 0.075786 0.074923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 C O O C C C C C 0.304195 -0.287016 -0.361838 0.314421 -0.274462 0.167207 -0.012494 0.149988 -0.00000 -3.33745171e-01 -1.24243047e-01 -8.21257661e-01 9.12497040e+01 -5.98055116e+00 7.39297742e+01 -6.35202874e-01 9.63910340e+00 7.62675769e+01 -20.2042 -11.2361 0.0009 0.0013 0.0013 9.4050 62.1305 124.9442 160.4224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.0451 124.9290 160.4163 173.4050 236.2530 328.1155 410.3337 486.3021 543.9395 755.5353 791.3198 880.1555 896.3736 916.3918 939.5602 955.4564 1025.6703 1077.8986 1079.5588 1091.1934 1125.5218 1168.0395 1180.7091 1197.3973 1223.4406 1290.9750 1346.7482 1433.5068 1461.4684 1461.8705 1470.4965 1484.3007 1556.1716 1870.0120 3079.6173 3115.1611 3120.5936 3173.9910 3211.1284 3233.2471 3237.5342 3269.9485 3.8600 2.3976 1.2313 3.2396 3.6765 3.9295 2.3718 3.7488 3.7350 3.3458 2.9458 3.5607 1.2662 2.5010 1.4867 1.6048 1.7916 1.4916 2.2244 1.7906 1.3340 1.6501 1.2965 1.8605 1.9475 4.1949 2.4957 1.4194 1.3847 1.0424 1.0825 1.2741 3.5271 12.2257 1.0323 1.0601 1.0604 1.1085 1.1084 1.1157 1.1143 1.0990 0.0088 0.0220 0.0187 0.0574 0.1209 0.2493 0.2353 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