Gaussian 16 GINC-DEV1 QSB14101 benzene ES64L-G16RevC.01 3-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 (5D, 7F) def2SVP RMN15L def2SVP FOpt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15l/def2svp opt freq=noraman 72.0642 0 1 AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; g16 Output=PhH.log nprocshared=20 mem=20GB chk=PhH #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15l/def2svp opt freq=n 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=2,24=110,25=1,30=1,71=1,74=-72/1,2,3 4//1 5/5=2,7=500,8=3,13=1,38=5/2,8 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=1,71=1,74=-72/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=500,8=3,13=1,38=5/2,8 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 benzene 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 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 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0998 1.0996 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 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 12 1.00e+00 60 F IExCor= 7151 DFT=T Ex+Corr=MN15L ExCW=0 ScaHFX= 0.000000 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 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02152 0.02153 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22000 0.33710 0.33718 0.33719 0.33723 0.33726 0.33846 0.42160 0.42177 0.46375 0.46451 0.46467 0.52236 -1.05313845e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.65634 2.65629 2.08369 2.65627 2.08370 2.65645 2.08369 2.65617 2.08369 2.65643 2.08370 2.08369 2.09435 2.09438 2.09445 2.09437 2.09436 2.09446 2.09446 2.09443 2.09429 2.09435 2.09431 2.09452 2.09437 2.09450 2.09432 2.09446 2.09442 2.09430 0.00008 3.14151 -3.14152 -0.00009 0.00004 3.14157 -3.14154 -0.00001 -0.00014 3.14152 -3.14157 0.00009 0.00008 -3.14157 -3.14157 -0.00004 0.00003 3.14158 -3.14150 0.00004 -0.00009 3.14156 3.14155 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00006 0.00002 0.00002 0.00004 0.00001 -0.00007 0.00002 0.00003 0.00002 -0.00006 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00004 0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00010 0.00010 -0.00010 0.00010 -0.00005 0.00003 -0.00006 0.00003 0.00018 0.00010 -0.00002 -0.00010 -0.00011 -0.00004 -0.00002 0.00004 -0.00005 0.00003 -0.00011 -0.00004 0.00013 0.00004 0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00005 0.00002 -0.00006 0.00002 0.00004 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00004 0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00010 0.00010 -0.00010 0.00010 -0.00005 0.00003 -0.00006 0.00003 0.00018 0.00010 -0.00002 -0.00010 -0.00011 -0.00004 -0.00002 0.00004 -0.00005 0.00003 -0.00011 -0.00003 0.00013 0.00004 0.00005 -0.00004 2.65629 2.65632 2.08371 2.65631 2.08372 2.65639 2.08371 2.65622 2.08371 2.65638 2.08372 2.08371 2.09436 2.09441 2.09442 2.09436 2.09441 2.09442 2.09447 2.09439 2.09432 2.09436 2.09435 2.09448 2.09436 2.09447 2.09436 2.09447 2.09439 2.09433 -0.00002 -3.14158 3.14156 0.00001 -0.00002 -3.14158 3.14158 0.00002 0.00004 -3.14157 -3.14159 -0.00001 -0.00002 3.14157 3.14159 0.00000 -0.00001 -3.14158 3.14157 0.00001 0.00003 -3.14159 -3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000148 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.668241e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.4057 1.4056 1.1026 1.4056 1.1026 1.4057 1.1026 1.4056 1.1026 1.4057 1.1026 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9976 119.9994 120.003 119.9984 119.998 120.0036 120.004 120.0022 119.9939 119.9977 119.9949 120.0074 119.9984 120.0058 119.9958 120.0039 120.0016 119.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 0.0046 -180.0048 180.004 -0.0054 0.0021 -180.0012 180.0028 -0.0006 -0.0081 -180.0043 -179.9987 0.0051 0.0049 180.0014 180.001 -0.0024 0.0019 -180.0009 180.0053 0.0025 -0.0054 -180.002 -180.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 2.494768 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 4.320917 2.494678 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 4.321228 2.495147 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 4.989364 4.320988 2.494420 0.000000 5.6865650 5.6862640 2.8432074 -10.14514 -0.84981 -0.73526 -0.73522 -0.58480 -0.58476 -0.50329 -0.43294 -0.42792 -0.39795 -0.39793 -0.35288 -0.31747 -0.31739 -0.23938 -0.23934 -0.02217 -0.02212 0.05200 0.10161 0.10163 0.14291 0.14292 0.14595 0.16203 0.28504 0.28510 0.29905 0.29914 0.37292 0.43317 0.43457 0.43457 0.44746 0.47277 0.50717 0.52930 0.52936 0.55855 0.58166 0.58169 0.65468 0.65470 0.66257 0.66261 0.70700 0.70700 0.73308 0.76936 0.76943 0.78178 0.79012 0.83183 0.83194 0.88435 0.96759 1.08307 1.08310 1.17003 1.24027 1.27113 1.27114 1.32871 1.32877 1.34708 1.34712 1.61569 1.68264 1.70502 1.76311 1.79384 1.80133 1.80138 1.83117 1.83121 1.84856 1.84862 1.93449 1.93458 2.04489 2.09063 2.09072 2.09519 2.09522 2.10077 2.24556 2.24559 2.25174 2.28193 2.39598 2.39625 2.44277 2.44281 2.46683 2.46690 2.69332 2.74588 2.74596 2.77343 2.94467 2.94665 2.94671 3.00942 3.00959 3.06456 3.32077 3.32085 3.42308 3.86647 -0.0001 -0.0001 0.0007 0.0007 -32.8608 -32.8632 -40.4352 0.0007 0.0031 -0.0049 2.5256 2.5232 -5.0488 0.0007 0.0031 -0.0049 55.8059 -62.2138 0.0697 18.6034 -20.7301 0.0195 22.8889 -25.5148 0.0139 0.0057 -343.9191 -359.2666 -45.6480 35.2091 -0.0534 35.2249 0.0826 -0.0763 0.1333 -117.1871 -76.9909 -80.1332 0.0265 -0.0071 14.4439 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.405674 0.000000 2.434647 1.405636 0.000000 2.811389 2.434765 1.405732 0.000000 2.434765 2.811378 2.434645 1.405587 0.000000 1.405646 2.434646 2.811231 2.434646 1.405723 0.000000 1.102643 2.177537 3.434105 3.914032 3.434237 2.177551 0.000000 2.177525 1.102646 2.177551 3.434246 3.914024 3.434102 2.508275 0.000000 3.434131 2.177533 1.102643 2.177530 3.434061 3.913874 4.344510 2.508377 0.000000 3.914031 3.434168 2.177541 1.102642 2.177545 3.434173 5.016674 4.344548 2.508188 0.000000 3.434179 3.914024 3.434168 2.177530 1.102646 2.177545 4.344551 5.016670 4.344500 2.508451 0.000000 2.177536 3.434129 3.913874 3.434064 2.177528 1.102643 2.508366 4.344501 5.016517 4.344512 2.508204 0.000000 5.6059796 5.6053719 2.8028379 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 -2.14862793e-05 -5.23531794e-05 2.80360333e-04 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 -0.004204838 -0.007616459 -0.000015860 0.004163923 -0.007781687 0.000114780 0.008654252 0.000435755 -0.000049959 0.004613563 0.007306692 0.000030204 -0.004494231 0.007610054 0.000012046 -0.008700082 0.000128838 -0.000055106 -0.001099130 -0.001908289 0.000006406 0.001105774 -0.001876212 -0.000035418 0.002150566 -0.000003247 -0.000000352 0.001049575 0.001879610 -0.000018355 -0.001033635 0.001831598 0.000006197 -0.002205738 -0.000006653 0.000005417 0.008700082 0.003671678 (Enter /opt/software/gaussian/g16/l716.exe) Closed 1 1 1 -231.828035453277 -231.828038365520 -0.000002912242 -231.828039143921 -0.000000778401 -231.828039429538 -0.000000285617 -231.828039429769 -0.000000000230 -231.828039429782 -0.000000000014 -231.828039429821 -0.000000000039 -231.828039430 7 2.283741282250e+02 -9.374562364346e+02 2.756131861101e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2662834680 LenY= 2662819839 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. (Enter /opt/software/gaussian/g16/l716.exe) PT189.800S Mon Jul 3 06:54:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.032860 -0.032849 -0.032911 -0.032906 -0.032883 -0.032875 0.032850 0.032861 0.032901 0.032903 0.032916 0.032854 -0.00000 -10.14852 -0.84460 -0.73273 -0.73271 -0.58354 -0.58354 -0.50036 -0.43477 -0.42536 -0.39710 -0.39708 -0.34933 -0.31808 -0.31807 -0.23801 -0.23799 -0.02441 -0.02440 0.05181 0.10119 0.10119 0.14040 0.14087 0.14087 0.15935 0.27967 0.27970 0.29358 0.29359 0.37448 0.43548 0.43640 0.43642 0.44450 0.46463 0.50847 0.52834 0.52835 0.54899 0.58341 0.58342 0.65389 0.65389 0.65980 0.65980 0.70485 0.70485 0.73068 0.76355 0.76358 0.77849 0.78300 0.82754 0.82755 0.87510 0.95870 1.07881 1.07882 1.17249 1.24083 1.26943 1.26945 1.32596 1.32597 1.34185 1.34188 1.60967 1.68468 1.69718 1.75787 1.78581 1.79685 1.79689 1.82625 1.82627 1.83843 1.83845 1.92603 1.92606 2.04523 2.08168 2.08169 2.09206 2.09209 2.09211 2.23845 2.23847 2.25310 2.26999 2.38586 2.38588 2.43069 2.43070 2.45823 2.45830 2.67629 2.72892 2.72893 2.75096 2.93857 2.93912 2.93914 2.99108 2.99109 3.04605 3.30202 3.30211 3.39956 3.83037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.036342 -0.036339 -0.036381 -0.036341 -0.036339 -0.036381 0.036353 0.036353 0.036356 0.036352 0.036353 0.036356 -0.00000 6.29482250e-07 -1.51700747e-07 3.06722225e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.0001 0.0001 -32.8099 -32.8093 -40.6219 0.0001 0.0025 -0.0050 2.6038 2.6044 -5.2082 0.0001 0.0025 -0.0050 55.7196 -62.1069 0.0611 18.5730 -20.7002 0.0141 22.9955 -25.6311 0.0102 0.0046 -346.8119 -362.1261 -46.0364 35.1546 -0.0538 35.1582 0.0817 -0.0812 0.1335 -118.1514 -77.9820 -81.1414 0.0259 -0.0134 14.5094 0 -231.8280394 4.541E-9 1.896E-5 1.9358637,1.9362976,-3.8721613,0.0000744,0.0018838,-0.003712 C01 [X(C6H6)] 0.0000006 -0.0000002 0.0000307 0.000038685 -0.000007324 -0.000002458 -0.000041792 -0.000020263 0.000014298 -0.000011912 0.000049334 -0.000009211 0.000037165 -0.000035785 0.000004224 -0.000033848 -0.000022676 0.000004378 0.000012023 0.000036168 -0.000007148 -0.000007869 -0.000004205 0.000000414 0.000008610 -0.000001679 -0.000003858 0.000007089 -0.000006037 0.000000336 -0.000002212 0.000010258 -0.000001773 0.000001058 0.000007321 0.000000180 -0.000006996 -0.000005114 0.000000618 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; Gaussian 16 GINC-DEV1 QSB14101 benzene ES64L-G16RevC.01 RMN15L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; benzene Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "PhH.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.4057 1.4056 1.1026 1.4056 1.1026 1.4057 1.1026 1.4056 1.1026 1.4057 1.1026 1.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9976 119.9994 120.003 119.9984 119.998 120.0036 120.004 120.0022 119.9939 119.9977 119.9949 120.0074 119.9984 120.0058 119.9958 120.0039 120.0016 119.9944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 0.0046 179.9952 -179.996 -0.0054 0.0021 179.9988 -179.9972 -0.0006 -0.0081 179.9957 -179.9987 0.0051 0.0049 -179.9986 -179.999 -0.0024 0.0019 179.9991 -179.9947 0.0025 -0.0054 179.998 179.9974 0.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01786 0.01787 0.01902 0.02457 0.02459 0.02702 0.02881 0.02883 0.03004 0.10798 0.11153 0.11159 0.12216 0.12785 0.12787 0.19288 0.19298 0.19471 0.30880 0.35812 0.35812 0.35982 0.36038 0.36041 0.36296 0.42970 0.43065 0.49158 0.49208 0.52497 Angle between quadratic step and forces= 44.65 degrees. 1 2 0.00004747 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.65634 2.65629 2.08369 2.65627 2.08370 2.65645 2.08369 2.65617 2.08369 2.65643 2.08370 2.08369 2.09435 2.09438 2.09445 2.09437 2.09436 2.09446 2.09446 2.09443 2.09429 2.09435 2.09431 2.09452 2.09437 2.09450 2.09432 2.09446 2.09442 2.09430 0.00008 3.14151 -3.14152 -0.00009 0.00004 3.14157 -3.14154 -0.00001 -0.00014 3.14152 -3.14157 0.00009 0.00008 -3.14157 -3.14157 -0.00004 0.00003 3.14158 -3.14150 0.00004 -0.00009 3.14156 3.14155 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00002 0.00008 0.00002 -0.00010 0.00002 0.00008 0.00002 -0.00008 0.00002 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00008 -0.00007 0.00001 -0.00008 0.00007 0.00000 0.00008 -0.00008 -0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00006 -0.00008 0.00008 -0.00007 0.00010 -0.00004 0.00002 -0.00005 0.00001 0.00014 0.00007 -0.00002 -0.00009 -0.00008 -0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00009 -0.00004 0.00009 0.00004 0.00005 -0.00001 -0.00008 0.00007 0.00002 0.00008 0.00002 -0.00010 0.00002 0.00008 0.00002 -0.00008 0.00002 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00008 -0.00007 0.00001 -0.00008 0.00007 0.00000 0.00008 -0.00008 -0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00006 -0.00008 0.00008 -0.00007 0.00010 -0.00004 0.00002 -0.00005 0.00001 0.00014 0.00007 -0.00002 -0.00009 -0.00008 -0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00009 -0.00004 0.00009 0.00004 0.00005 -0.00001 2.65626 2.65635 2.08371 2.65635 2.08371 2.65635 2.08371 2.65626 2.08371 2.65635 2.08371 2.08371 2.09436 2.09444 2.09438 2.09436 2.09444 2.09439 2.09447 2.09436 2.09436 2.09436 2.09438 2.09444 2.09436 2.09444 2.09439 2.09447 2.09436 2.09436 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000116 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.698954e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.4057 1.4056 1.1026 1.4056 1.1026 1.4057 1.1026 1.4056 1.1026 1.4057 1.1026 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9976 119.9994 120.003 119.9984 119.998 120.0036 120.004 120.0022 119.9939 119.9977 119.9949 120.0074 119.9984 120.0058 119.9958 120.0039 120.0016 119.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 0.0046 -180.0048 180.004 -0.0054 0.0021 -180.0012 -179.9972 -0.0006 -0.0081 -180.0043 180.0013 0.0051 0.0049 180.0014 180.001 -0.0024 0.0019 179.9991 -179.9947 0.0025 -0.0054 179.998 -180.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 7151 DFT=T Ex+Corr=MN15L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.405674 0.000000 2.434647 1.405636 0.000000 2.811389 2.434765 1.405732 0.000000 2.434765 2.811378 2.434645 1.405587 0.000000 1.405646 2.434646 2.811231 2.434646 1.405723 0.000000 1.102643 2.177537 3.434105 3.914032 3.434237 2.177551 0.000000 2.177525 1.102646 2.177551 3.434246 3.914024 3.434102 2.508275 0.000000 3.434131 2.177533 1.102643 2.177530 3.434061 3.913874 4.344510 2.508377 0.000000 3.914031 3.434168 2.177541 1.102642 2.177545 3.434173 5.016674 4.344548 2.508188 0.000000 3.434179 3.914024 3.434168 2.177530 1.102646 2.177545 4.344551 5.016670 4.344500 2.508451 0.000000 2.177536 3.434129 3.913874 3.434064 2.177528 1.102643 2.508366 4.344501 5.016517 4.344512 2.508204 0.000000 5.6059796 5.6053719 2.8028379 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= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -231.828039429821 -231.828039430 1 2.283741285376e+02 -9.374562381383e+02 2.756131875012e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2662834680 LenY= 2662819839 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3535 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=40393901. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.01D-15 2.56D-09 XBig12= 1.19D+02 6.68D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.01D-15 2.56D-09 XBig12= 2.57D+01 1.33D+00. 36 vectors produced by pass 2 Test12= 5.01D-15 2.56D-09 XBig12= 1.46D-01 8.48D-02. 36 vectors produced by pass 3 Test12= 5.01D-15 2.56D-09 XBig12= 3.00D-04 4.03D-03. 36 vectors produced by pass 4 Test12= 5.01D-15 2.56D-09 XBig12= 9.39D-08 5.91D-05. 20 vectors produced by pass 5 Test12= 5.01D-15 2.56D-09 XBig12= 7.11D-11 2.11D-06. 3 vectors produced by pass 6 Test12= 5.01D-15 2.56D-09 XBig12= 2.48D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 203 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.022 0.000 76.000 0.015 -0.031 28.007 139.967 0.000 139.974 0.030 -0.061 44.039 (Enter /opt/software/gaussian/g16/l716.exe) PT390.800S Mon Jul 3 06:55:02 2023 -10.14852 -0.84460 -0.73273 -0.73271 -0.58354 -0.58354 -0.50036 -0.43477 -0.42536 -0.39710 -0.39708 -0.34933 -0.31808 -0.31807 -0.23801 -0.23799 -0.02441 -0.02440 0.05181 0.10119 0.10119 0.14040 0.14087 0.14087 0.15935 0.27967 0.27970 0.29358 0.29359 0.37448 0.43548 0.43640 0.43641 0.44450 0.46463 0.50847 0.52834 0.52835 0.54899 0.58341 0.58342 0.65389 0.65389 0.65980 0.65980 0.70485 0.70485 0.73068 0.76355 0.76358 0.77849 0.78300 0.82754 0.82755 0.87510 0.95870 1.07881 1.07882 1.17249 1.24083 1.26943 1.26945 1.32596 1.32597 1.34185 1.34188 1.60967 1.68468 1.69718 1.75787 1.78581 1.79685 1.79689 1.82625 1.82627 1.83843 1.83845 1.92603 1.92606 2.04523 2.08168 2.08169 2.09206 2.09209 2.09211 2.23845 2.23847 2.25310 2.26999 2.38586 2.38588 2.43069 2.43070 2.45823 2.45830 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