Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 29-Jun-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #popt freq=noraman b3lyp gen scrf=(solvent=tetrahydrofuran,pcm) nosymmempiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 306.723288 -1 1 AuxInfo=1/0/N:5;1,2,3,4;6,7,8,9/E:;2*(1,2,3,4)/CRV:;2*1-1,2-1,3-1,4-1/rA:9nPPPPCoPPPP/rB:s1;s1;s2s3;s1s2s3s4;s5;s5s6;s5s6;s5s7s8;/rC:1.7523,1.4,-.3934;1.8526,-.3859,-1.3804;1.847,.391,1.3793;1.7854,-1.3924,.3917;0,-.0141,0;-1.7854,-1.3924,-.3917;-1.8526,-.3859,1.3804;-1.847,.391,-1.3793;-1.7523,1.4,.3934;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27083.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=tetrahydrofuran,pcm) nosym 1/14=-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=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=20,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-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=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=20,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/14=-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 opt freq 1 2 3 4 5 6 7 8 9 31 31 31 31 59 31 31 31 31 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 30.9737634 1 1 1 1 7 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 8 2 3 5 4 5 4 5 5 6 7 8 9 7 8 9 9 2.0429 2.042 2.2859 2.0392 2.3401 2.0395 2.3405 2.2893 2.2893 2.3401 2.3405 2.2859 2.0392 2.0395 2.0429 2.042 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 1 1 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 7 7 6 6 7 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 8 9 3 4 4 3 4 6 7 8 9 3 6 7 8 9 6 7 8 9 6 7 8 9 9 8 8 9 9 8 89.1503 90.5749 90.5928 89.3219 78.7006 160.1988 143.7753 113.3557 103.565 75.5452 114.8883 161.7187 107.7346 143.7753 145.1342 107.7346 160.0658 113.3557 105.9636 114.8883 145.1342 160.1988 78.7006 75.5452 89.3219 90.5749 90.5928 89.1503 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 D29 D30 3 2 2 1 1 6 7 8 9 1 4 6 7 8 9 6 7 8 9 1 1 1 1 1 1 8 7 6 8 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 2 3 3 4 4 5 5 5 5 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 7 8 9 9 9 4 4 5 3 5 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 9 8 9 9 9 9 8 5 7 4.5372 -4.5365 -62.8765 -4.5425 58.2319 -162.1452 156.1767 -106.2036 -56.6111 4.5447 -106.4928 -166.3248 145.3751 48.8788 89.4079 -160.1861 144.5057 -114.8608 98.6913 -149.4799 -47.9433 -98.6913 109.9309 56.6111 -89.4079 -4.5425 4.5447 4.5372 -62.9009 -4.5365 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 84 100 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. NBasis= 221 RedAO= T EigKep= 5.22D-05 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Berny optimization. local minimum Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.03583 0.04945 0.05553 0.06377 0.07926 0.08528 0.09615 0.10209 0.11018 0.11484 0.13784 0.14466 0.15219 0.22403 0.25350 0.25661 0.26805 0.28477 0.29107 0.29646 -4.22960147e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D29 D30 4.15262 4.15231 4.40202 4.15289 4.40177 4.15271 4.40160 4.40179 4.40164 4.40144 4.40169 4.40167 4.15299 4.15332 4.15267 4.15271 1.57089 1.57072 1.57084 1.57073 1.46051 2.63548 2.61600 1.81978 1.80988 1.46063 1.81876 2.63319 1.81148 2.61856 2.61532 1.80700 2.63401 1.81650 1.80853 1.81571 2.61798 2.63178 1.46085 1.46069 1.57058 1.57095 1.57086 1.57080 -0.00016 0.00016 -1.00622 0.00016 1.00646 -2.72805 2.79033 -1.71253 -0.94313 -0.00016 -1.86098 -2.80712 2.71173 0.93933 1.69731 -2.64375 2.62480 -1.87973 1.86520 -2.79786 -0.93698 -1.86742 1.87919 0.94868 -1.69523 -0.00008 0.00008 0.00008 -1.00629 -0.00008 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00001 0.00012 -0.00022 -0.00011 -0.00010 -0.00002 -0.00010 0.00005 -0.00005 -0.00001 0.00016 -0.00026 -0.00042 -0.00017 -0.00023 -0.00002 0.00004 -0.00004 0.00002 -0.00006 -0.00048 0.00052 -0.00020 0.00036 -0.00003 -0.00020 -0.00041 0.00012 0.00037 0.00049 0.00035 -0.00033 0.00002 0.00028 -0.00010 0.00029 -0.00023 -0.00021 -0.00005 0.00009 -0.00009 -0.00003 0.00003 -0.00005 0.00005 0.00002 0.00005 0.00007 0.00046 0.00048 0.00032 -0.00016 -0.00005 0.00006 0.00030 0.00041 0.00007 0.00042 0.00046 0.00051 0.00039 0.00053 -0.00020 -0.00012 -0.00014 -0.00027 -0.00019 -0.00055 0.00016 -0.00016 -0.00016 0.00002 0.00016 0.00008 0.00017 -0.00001 0.00005 0.00002 0.00011 0.00004 -0.00003 0.00003 0.00004 0.00007 0.00004 0.00004 -0.00009 0.00011 0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00014 0.00007 -0.00015 -0.00006 0.00004 -0.00010 0.00003 -0.00021 -0.00015 0.00010 0.00013 0.00002 0.00012 0.00001 0.00012 -0.00015 0.00018 -0.00003 0.00002 0.00006 -0.00005 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00013 0.00039 0.00005 -0.00020 0.00003 -0.00001 0.00008 -0.00008 -0.00039 -0.00013 0.00013 0.00011 0.00028 0.00006 0.00019 0.00024 0.00023 -0.00025 -0.00025 -0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00011 0.00018 0.00010 -0.00017 -0.00009 0.00001 0.00002 -0.00013 0.00008 0.00000 0.00006 0.00019 -0.00022 -0.00051 -0.00006 -0.00016 -0.00003 0.00005 -0.00006 0.00003 -0.00001 -0.00062 0.00059 -0.00035 0.00030 0.00001 -0.00030 -0.00038 -0.00010 0.00021 0.00059 0.00048 -0.00031 0.00013 0.00029 0.00002 0.00014 -0.00005 -0.00024 -0.00003 0.00015 -0.00014 -0.00005 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00058 0.00087 0.00037 -0.00035 -0.00002 0.00005 0.00038 0.00033 -0.00031 0.00029 0.00059 0.00062 0.00068 0.00060 -0.00002 0.00012 0.00009 -0.00052 -0.00044 -0.00058 0.00019 -0.00019 -0.00019 0.00002 0.00019 4.15251 4.15250 4.40212 4.15272 4.40168 4.15272 4.40163 4.40166 4.40173 4.40143 4.40175 4.40187 4.15277 4.15281 4.15260 4.15255 1.57087 1.57078 1.57078 1.57076 1.46050 2.63486 2.61659 1.81942 1.81018 1.46063 1.81846 2.63280 1.81137 2.61878 2.61591 1.80748 2.63371 1.81663 1.80882 1.81573 2.61812 2.63173 1.46060 1.46066 1.57073 1.57081 1.57081 1.57083 -0.00018 0.00018 -1.00620 0.00018 1.00650 -2.72747 2.79120 -1.71216 -0.94348 -0.00018 -1.86092 -2.80674 2.71206 0.93902 1.69759 -2.64316 2.62542 -1.87906 1.86580 -2.79788 -0.93686 -1.86733 1.87866 0.94824 -1.69581 0.00011 -0.00011 -0.00011 -1.00627 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.000929 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.250113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 8 2 3 5 4 5 4 5 5 6 7 8 9 7 8 9 9 2.1975 2.1973 2.3294 2.1976 2.3293 2.1975 2.3292 2.3293 2.3292 2.3291 2.3293 2.3293 2.1977 2.1978 2.1975 2.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 7 7 6 6 7 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 8 9 3 4 4 3 4 6 7 8 9 3 6 7 8 9 6 7 8 9 6 7 8 9 9 8 8 9 9 8 90.0056 89.9957 90.0024 89.9963 83.6811 151.0019 149.8858 104.2656 103.6986 83.6878 104.2075 150.8704 103.7899 150.0326 149.8467 103.5336 150.9179 104.0778 103.621 104.0328 149.9993 150.7899 83.7003 83.6913 89.9873 90.0088 90.0037 90.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 1 1 6 7 8 9 1 4 6 7 8 9 6 7 8 9 1 1 1 1 1 1 8 7 6 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 2 3 3 4 4 5 5 5 5 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 7 8 9 9 4 4 5 3 5 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 9 8 9 9 9 9 8 5 -0.0092 0.0092 -57.6524 0.0092 57.6661 -156.3056 159.8743 -98.1209 -54.0374 -0.0092 -106.626 -160.8362 155.3707 53.8196 97.2485 -151.4758 150.39 -107.7007 106.8683 -160.3056 -53.6849 -106.9951 107.6695 54.3554 -97.1294 -0.0044 0.0044 0.0044 -57.6564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 6 7 8 9 6-31+G(d,p) 5 def2tzvp 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 9 9 9 1.00e+00 60 F Grimme-D3 -0.0119394800 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:5;1,2,3,4;6,7,8,9/E:;2*(1,2,3,4)/CRV:;2*1-1,2-1,3-1,4-1/rA:9nPPPPCoPPPP/rB:s1;s1;s2s3;s1s2s3s4;s5;s5s6;s5s6;s5s7s8;/rC:1.7523,1.4,-.3934;1.8526,-.3859,-1.3804;1.847,.391,1.3793;1.7854,-1.3925,.3917;0,-.0141,0;-1.7854,-1.3925,-.3917;-1.8526,-.3859,1.3804;-1.847,.391,-1.3793;-1.7523,1.4,.3934;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8 0.000000 2.042944 0.000000 2.041969 2.866972 0.000000 2.900949 2.039187 2.039533 0.000000 2.285858 2.340074 2.340476 2.289337 0.000000 4.507059 3.902076 4.417185 3.655817 2.289337 0.000000 4.396743 4.620717 3.780262 3.902076 2.340074 2.039187 0.000000 3.865858 3.780262 4.610303 4.417185 2.340476 2.039533 2.866972 0.000000 3.591851 4.396743 3.865858 4.507059 2.285858 2.900949 2.042944 2.041969 0.000000 0.9808821 0.4738148 0.4714954 -77.03453 -77.03452 -77.03405 -77.03404 -32.81463 -28.46725 -28.45385 -28.45297 -6.52319 -6.52317 -6.52299 -6.52297 -6.52288 -6.52287 -6.52262 -6.52261 -4.68434 -4.68434 -4.68392 -4.68392 -4.68383 -4.68383 -4.68328 -4.68328 -4.68317 -4.68315 -4.68307 -4.68305 -4.68296 -4.68295 -4.68261 -4.68260 -4.68133 -4.68130 -4.68076 -4.68076 -4.68068 -4.68068 -4.68026 -4.68026 -3.69446 -2.39793 -2.36609 -2.36437 -0.76740 -0.75166 -0.58335 -0.58124 -0.57943 -0.57802 -0.38513 -0.37451 -0.36974 -0.35538 -0.35116 -0.34933 -0.32155 -0.28894 -0.27670 -0.27394 -0.23208 -0.22906 -0.22645 -0.22454 -0.22227 -0.21069 -0.20607 -0.20015 -0.19173 -0.06391 -0.05579 -0.01723 -0.01544 -0.01344 -0.00740 0.00232 0.00477 0.01814 0.02845 0.03814 0.04436 0.04782 0.05865 0.05918 0.06904 0.07006 0.07713 0.07816 0.08096 0.08757 0.08870 0.08915 0.09935 0.10851 0.11132 0.11165 0.12810 0.13102 0.13159 0.13231 0.13816 0.13864 0.15603 0.16152 0.16223 0.16308 0.16912 0.16992 0.17785 0.18220 0.18923 0.20639 0.21304 0.21748 0.21970 0.22000 0.25321 0.25409 0.27586 0.27741 0.28644 0.29270 0.30176 0.31565 0.33843 0.34708 0.34840 0.38925 0.39084 0.40255 0.42840 0.44460 0.45605 0.46781 0.47612 0.50003 0.50158 0.50380 0.50510 0.51822 0.51888 0.53956 0.54677 0.55624 0.56078 0.57741 0.57784 0.58778 0.59724 0.59863 0.60316 0.61018 0.64649 0.65129 0.66705 0.67563 0.70454 0.71316 0.71479 0.71816 0.74787 0.75101 0.78080 0.78421 0.82711 0.83348 0.83948 0.84654 0.86937 0.89347 0.89430 0.89614 0.89884 0.90004 0.92035 0.92093 0.92450 0.98227 0.99158 0.99963 1.00010 1.04223 1.04888 1.05689 1.06285 1.07029 1.14586 1.18265 1.19408 1.20203 1.21018 1.23947 1.24639 1.26115 1.27698 1.35170 1.35464 1.35926 1.49786 1.55373 2.18661 2.19954 2.84204 3.52096 3.91475 3.96543 4.11083 4.16912 4.20556 4.86425 4.88228 4.88404 4.88870 4.89576 4.90198 4.90227 0.0000 0.0797 0.0000 0.0797 -134.8040 -136.7910 -138.0608 0.0000 0.0050 0.0000 1.7479 -0.2391 -1.5088 0.0000 0.0050 0.0000 0.0000 -0.1762 0.0000 0.0000 0.7478 0.0000 0.0000 -0.0779 0.0000 -0.7309 -2325.7463 -1005.2060 -1003.7317 0.0000 0.0797 0.0000 0.0000 0.5823 0.0000 -587.2436 -590.4706 -305.3760 0.0000 -0.5777 0.0000 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:5;1;2;3;4;6;7;8;9/rA:9nP1P1P1P1CoP1P1P1P1/rB:;;;s1s2s3s4;s5;s5;s5;s5;/rC:1.7359,1.4407,-.5866;1.7353,-.584,-1.4409;1.7349,.5866,1.438;1.7347,-1.4381,.5839;-.0001,.0017,-.0018;-1.7358,-1.4386,-.5834;-1.7319,-.5841,1.4413;-1.7385,.5864,-1.4376;-1.7345,1.4406,.5871;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 0.000000 2.197471 0.000000 2.197310 3.107731 0.000000 3.107679 2.197615 2.197522 0.000000 2.329447 2.329314 2.329228 2.329324 0.000000 4.510326 3.676187 4.498128 3.661500 2.329250 0.000000 4.498645 4.508749 3.659142 3.671739 2.329140 2.197667 0.000000 3.677762 3.665755 4.509282 4.499854 2.329275 2.197842 3.107751 0.000000 3.663559 4.500185 3.672889 4.508057 2.329266 3.108090 2.197497 2.197520 0.000000 0.8446634 0.4835157 0.4834983 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 9 MxSgA2= 9. 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. NBasis= 221 RedAO= T EigKep= 1.07D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 9 MxSgA2= 9. 1 -7.41806616e-12 3.13570443e-02 -1.13313803e-11 1 2 3 4 5 6 7 8 9 15 15 15 15 27 15 15 15 15 0.001321985 0.074545691 -0.021803473 -0.001793149 -0.021495376 -0.076492874 -0.002151531 0.022821462 0.076175399 0.002424221 -0.076399396 0.021905722 0.000000000 0.001055237 0.000000000 -0.002424221 -0.076399396 -0.021905722 0.001793149 -0.021495376 0.076492874 0.002151531 0.022821462 -0.076175399 -0.001321985 0.074545691 0.021803473 0.076492874 0.043034807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4113.92019024885 -4113.92019858360 -0.000008334751 -4113.92019727628 0.000001307316 -4113.92019873487 -0.000001458585 -4113.92019876023 -0.000000025364 -4113.92019876908 -0.000000008846 -4113.92019877152 -0.000000002447 -4113.92019877160 -0.000000000079 -4113.92019877167 -0.000000000067 -4113.92019877172 -0.000000000049 -4113.92019877 10 4.105408556106e+03 -1.340325536668e+04 3.390048820398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=308378552. IVT= 191792 IEndB= 191792 NGot= 5502926848 MDV= 5201837811 LenX= 5201837811 LenY= 5201781674 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. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4803.600S 2022-06-29T09:10:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P P P P Co P P P P -0.030763 -0.017520 -0.015297 -0.045035 -0.782768 -0.045035 -0.017520 -0.015297 -0.030763 -1.00000 -77.04922 -77.04920 -77.04920 -77.04919 -32.81558 -28.46515 -28.45576 -28.45576 -6.53147 -6.53146 -6.53140 -6.53139 -6.53137 -6.53136 -6.53132 -6.53132 -4.69278 -4.69278 -4.69261 -4.69261 -4.69261 -4.69261 -4.69242 -4.69242 -4.69160 -4.69160 -4.69157 -4.69156 -4.69155 -4.69154 -4.69150 -4.69150 -4.69010 -4.69007 -4.68986 -4.68986 -4.68985 -4.68985 -4.68971 -4.68971 -3.69366 -2.39086 -2.36719 -2.36718 -0.71682 -0.69651 -0.56628 -0.56627 -0.56037 -0.56035 -0.40080 -0.40014 -0.34443 -0.33933 -0.33284 -0.33225 -0.30024 -0.27175 -0.27175 -0.25455 -0.22662 -0.22634 -0.22396 -0.22260 -0.22258 -0.21198 -0.21195 -0.19919 -0.19917 -0.06034 -0.06032 -0.03092 -0.03029 -0.02970 -0.02969 -0.01028 -0.01027 0.02120 0.03207 0.03941 0.03973 0.04407 0.05586 0.05586 0.06516 0.06855 0.06856 0.07667 0.07685 0.08309 0.08446 0.08881 0.08882 0.09617 0.10575 0.10575 0.12281 0.12322 0.13269 0.13269 0.13304 0.13304 0.14103 0.14157 0.15622 0.16734 0.17102 0.17103 0.18012 0.18227 0.18328 0.18486 0.21075 0.21076 0.21283 0.22724 0.25471 0.26154 0.26316 0.27672 0.27673 0.28963 0.28964 0.35991 0.36123 0.36917 0.36918 0.41142 0.41144 0.42516 0.42893 0.45656 0.45657 0.47497 0.47647 0.48801 0.48802 0.49419 0.49420 0.49493 0.50363 0.50431 0.51154 0.52885 0.54921 0.54924 0.56014 0.57242 0.60780 0.60781 0.62816 0.63109 0.66499 0.66815 0.66815 0.68172 0.68173 0.68542 0.68547 0.71686 0.71703 0.71779 0.78515 0.78517 0.78624 0.81744 0.82807 0.82809 0.84069 0.84317 0.86296 0.86299 0.87934 0.88050 0.88053 0.88063 0.94313 0.94364 0.98290 1.00479 1.00777 1.02187 1.02189 1.03658 1.03658 1.13193 1.13198 1.13386 1.15904 1.16027 1.20070 1.21271 1.21803 1.21851 1.21854 1.22331 1.23008 1.29234 1.53239 1.53245 2.22864 2.22866 2.77813 3.49484 3.94796 3.95125 4.03941 4.19695 4.19699 4.87084 4.88572 4.88573 4.89450 4.89476 4.90003 4.90004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P P P P Co P P P P -0.030111 -0.030228 -0.028792 -0.028981 -0.763779 -0.029612 -0.028586 -0.030463 -0.029449 -1.00000 4.69998359e-04 -3.22033222e-03 3.47307557e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 -0.0082 0.0088 0.0121 -138.7187 -137.3686 -137.3704 -0.0001 0.0012 0.0016 -0.8995 0.4507 0.4488 -0.0001 0.0012 0.0016 0.0167 -0.5261 0.0362 -0.0014 -0.1966 0.0950 0.0042 -0.1765 0.0112 -0.0010 -2237.9356 -1091.8246 -1091.7596 -0.0325 0.4772 -0.1227 -0.0056 0.5806 -0.0081 -576.2620 -576.2596 -362.3370 0.0010 0.2253 0.0670 0 -4113.9201988 6.156E-9 4.345E-5 -0.6687609,0.3350666,0.3336943,-0.0000876,0.0008733,0.0011678 C01 [X(Co1P8)] 0.0004543 -0.0007767 0.0031925 -0.000019638 0.000021190 -0.000063817 -0.000010446 -0.000001072 -0.000002879 0.000021532 -0.000003110 0.000027782 -0.000006494 0.000000498 -0.000039091 0.000038428 -0.000040907 0.000156896 -0.000005547 0.000096448 -0.000024408 -0.000018930 -0.000016049 -0.000020704 0.000012419 -0.000054139 0.000000441 -0.000011325 -0.000002858 -0.000034220 306.723288 AuxInfo=1/0/N:5;1;2;3;4;6;7;8;9/rA:9nP1P1P1P1CoP1P1P1P1/rB:;;;s1s2s3s4;s5;s5;s5;s5;/rC:1.7359,1.4407,-.5866;1.7353,-.584,-1.4409;1.7349,.5866,1.438;1.7347,-1.4381,.5839;-.0001,.0017,-.0018;-1.7358,-1.4386,-.5834;-1.7319,-.5841,1.4413;-1.7385,.5864,-1.4376;-1.7345,1.4406,.5871;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 Gaussian 09 GINC-KIMIK6005 EGARCIA optfreq EM64L-G09RevD.01 RB3LYP Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:5;1;2;3;4;6;7;8;9/rA:9nP1P1P1P1CoP1P1P1P1/rB:;;;s1s2s3s4;s5;s5;s5;s5;/rC:1.7359,1.4407,-.5866;1.7353,-.584,-1.4409;1.7349,.5866,1.438;1.7347,-1.4381,.5839;-.0001,.0017,-.0018;-1.7358,-1.4386,-.5834;-1.7319,-.5841,1.4413;-1.7385,.5864,-1.4376;-1.7345,1.4406,.5871;/R:/0/N:5,1,2,3,4,6,7,8,9/E:(2,3,4,5,6,7,8,9)/CRV:1.8,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 31 31 31 31 59 31 31 31 31 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 30.9737634 1 1 1 1 7 1 1 1 1 -12.9400000 -12.9400000 -12.9400000 -12.9400000 -25.3800000 -12.9400000 -12.9400000 -12.9400000 -12.9400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-27084.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 8 2 3 5 4 5 4 5 5 6 7 8 9 7 8 9 9 2.1975 2.1973 2.3294 2.1976 2.3293 2.1975 2.3292 2.3293 2.3292 2.3291 2.3293 2.3293 2.1977 2.1978 2.1975 2.1975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 7 7 6 6 7 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 8 9 3 4 4 3 4 6 7 8 9 3 6 7 8 9 6 7 8 9 6 7 8 9 9 8 8 9 9 8 90.0056 89.9957 90.0024 89.9963 83.6811 151.0019 149.8858 104.2656 103.6986 83.6878 104.2075 150.8704 103.7899 150.0326 149.8467 103.5336 150.9179 104.0778 103.621 104.0328 149.9993 150.7899 83.7003 83.6913 89.9873 90.0088 90.0037 90.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 1 1 6 7 8 9 1 4 6 7 8 9 6 7 8 9 1 1 1 1 1 1 8 7 6 8 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 2 3 3 4 4 5 5 5 5 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 7 8 9 9 9 4 4 5 3 5 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 9 8 9 9 9 9 8 5 7 -0.0092 0.0092 -57.6524 0.0092 57.6661 -156.3056 159.8743 -98.1209 -54.0374 -0.0092 -106.626 -160.8362 155.3707 53.8196 97.2485 -151.4758 150.39 -107.7007 106.8683 -160.3056 -53.6849 -106.9951 107.6695 54.3554 -97.1294 -0.0044 0.0044 0.0044 -57.6564 -0.0044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00305 0.00373 0.00703 0.02793 0.02889 0.03306 0.04788 0.05256 0.05678 0.05789 0.06432 0.07307 0.07503 0.08807 0.08879 0.08936 0.09457 0.09971 0.11024 0.12155 0.12551 Angle between quadratic step and forces= 49.51 degrees. 1 2 3 0.00096585 0.00000137 0.00000000 0.00000281 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D29 D30 4.15262 4.15231 4.40202 4.15289 4.40177 4.15271 4.40160 4.40179 4.40164 4.40144 4.40169 4.40167 4.15299 4.15332 4.15267 4.15271 1.57089 1.57072 1.57084 1.57073 1.46051 2.63548 2.61600 1.81978 1.80988 1.46063 1.81876 2.63319 1.81148 2.61856 2.61532 1.80700 2.63401 1.81650 1.80853 1.81571 2.61798 2.63178 1.46085 1.46069 1.57058 1.57095 1.57086 1.57080 -0.00016 0.00016 -1.00622 0.00016 1.00646 -2.72805 2.79033 -1.71253 -0.94313 -0.00016 -1.86098 -2.80712 2.71173 0.93933 1.69731 -2.64375 2.62480 -1.87973 1.86520 -2.79786 -0.93698 -1.86742 1.87919 0.94868 -1.69523 -0.00008 0.00008 0.00008 -1.00629 -0.00008 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00039 -0.00025 -0.00015 -0.00008 0.00003 0.00014 -0.00011 0.00003 0.00026 0.00005 0.00009 -0.00025 -0.00057 0.00003 0.00000 -0.00009 0.00007 -0.00004 0.00005 0.00013 -0.00194 0.00112 -0.00204 -0.00048 0.00001 -0.00117 0.00030 -0.00220 -0.00146 0.00170 0.00230 -0.00040 0.00126 0.00066 0.00189 -0.00097 0.00177 -0.00021 -0.00005 0.00021 -0.00015 -0.00007 0.00001 0.00016 -0.00016 -0.00007 -0.00016 -0.00013 0.00169 0.00512 0.00106 -0.00181 0.00016 -0.00009 0.00153 -0.00091 -0.00489 -0.00137 0.00186 0.00162 0.00437 -0.00002 0.00217 0.00232 0.00224 -0.00376 -0.00376 -0.00072 0.00008 -0.00008 -0.00008 -0.00001 0.00008 0.00008 0.00039 -0.00025 -0.00015 -0.00007 0.00003 0.00014 -0.00011 0.00003 0.00026 0.00005 0.00009 -0.00025 -0.00058 0.00003 -0.00001 -0.00009 0.00007 -0.00004 0.00006 0.00013 -0.00194 0.00111 -0.00204 -0.00048 0.00001 -0.00117 0.00029 -0.00220 -0.00146 0.00170 0.00230 -0.00040 0.00126 0.00066 0.00189 -0.00098 0.00177 -0.00021 -0.00005 0.00021 -0.00016 -0.00007 0.00001 0.00016 -0.00016 -0.00007 -0.00016 -0.00013 0.00169 0.00512 0.00105 -0.00181 0.00016 -0.00008 0.00153 -0.00091 -0.00488 -0.00137 0.00186 0.00162 0.00436 -0.00002 0.00216 0.00232 0.00224 -0.00377 -0.00377 -0.00072 0.00008 -0.00008 -0.00008 -0.00001 0.00008 4.15270 4.15270 4.40176 4.15274 4.40169 4.15274 4.40174 4.40167 4.40167 4.40170 4.40174 4.40177 4.15274 4.15274 4.15270 4.15271 1.57081 1.57080 1.57080 1.57079 1.46064 2.63354 2.61711 1.81774 1.80940 1.46064 1.81760 2.63348 1.80928 2.61710 2.61701 1.80930 2.63361 1.81776 1.80918 1.81761 2.61700 2.63355 1.46064 1.46064 1.57079 1.57079 1.57079 1.57081 0.00000 0.00000 -1.00630 0.00000 1.00634 -2.72636 2.79545 -1.71148 -0.94494 0.00000 -1.86106 -2.80559 2.71082 0.93444 1.69594 -2.64189 2.62642 -1.87537 1.86519 -2.79570 -0.93466 -1.86518 1.87542 0.94491 -1.69595 0.00000 0.00000 0.00000 -1.00631 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.003609 0.000966 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.897567e-07 Grimme-D3 -0.0118705874 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.197471 0.000000 2.197310 3.107731 0.000000 3.107679 2.197615 2.197522 0.000000 2.329447 2.329314 2.329228 2.329324 0.000000 4.510326 3.676187 4.498128 3.661500 2.329250 0.000000 4.498645 4.508749 3.659142 3.671739 2.329140 2.197667 0.000000 3.677762 3.665755 4.509282 4.499854 2.329275 2.197842 3.107751 0.000000 3.663559 4.500185 3.672889 4.508057 2.329266 3.108090 2.197497 2.197520 0.000000 0.8446634 0.4835157 0.4834983 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. NBasis= 221 RedAO= T EigKep= 1.07D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -4113.92019877176 -4113.92019877 1 4.105408543996e+03 -1.340325537143e+04 3.390048837263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=308378552. IVT= 191792 IEndB= 191792 NGot= 5502926848 MDV= 5201837811 LenX= 5201837811 LenY= 5201781674 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. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 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. MDV= 5502926533 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=309079251. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 3.63D-14 3.33D-09 XBig12= 7.11D+02 1.35D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.63D-14 3.33D-09 XBig12= 2.96D+02 3.87D+00. 27 vectors produced by pass 2 Test12= 3.63D-14 3.33D-09 XBig12= 8.37D+00 4.65D-01. 27 vectors produced by pass 3 Test12= 3.63D-14 3.33D-09 XBig12= 3.41D-01 2.12D-01. 27 vectors produced by pass 4 Test12= 3.63D-14 3.33D-09 XBig12= 1.98D-03 9.71D-03. 27 vectors produced by pass 5 Test12= 3.63D-14 3.33D-09 XBig12= 1.94D-05 8.66D-04. 27 vectors produced by pass 6 Test12= 3.63D-14 3.33D-09 XBig12= 5.93D-08 5.34D-05. 20 vectors produced by pass 7 Test12= 3.63D-14 3.33D-09 XBig12= 1.14D-10 2.25D-06. 7 vectors produced by pass 8 Test12= 3.63D-14 3.33D-09 XBig12= 4.49D-13 9.53D-08. 6 vectors produced by pass 9 Test12= 3.63D-14 3.33D-09 XBig12= 1.01D-14 2.59D-08. 1 vectors produced by pass 10 Test12= 3.63D-14 3.33D-09 XBig12= 4.02D-16 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 223 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.801 0.005 334.638 -0.092 0.001 334.618 584.228 0.004 514.339 -0.064 0.009 514.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496S 2022-06-29T09:11:19.000 -77.04922 -77.04920 -77.04920 -77.04919 -32.81558 -28.46515 -28.45576 -28.45576 -6.53147 -6.53146 -6.53140 -6.53139 -6.53137 -6.53136 -6.53132 -6.53132 -4.69278 -4.69278 -4.69261 -4.69261 -4.69261 -4.69261 -4.69242 -4.69242 -4.69160 -4.69160 -4.69157 -4.69156 -4.69155 -4.69154 -4.69150 -4.69150 -4.69010 -4.69007 -4.68986 -4.68986 -4.68985 -4.68985 -4.68971 -4.68971 -3.69366 -2.39086 -2.36719 -2.36718 -0.71682 -0.69651 -0.56628 -0.56627 -0.56037 -0.56035 -0.40080 -0.40014 -0.34443 -0.33933 -0.33284 -0.33225 -0.30024 -0.27175 -0.27175 -0.25455 -0.22662 -0.22634 -0.22396 -0.22260 -0.22258 -0.21198 -0.21195 -0.19919 -0.19917 -0.06034 -0.06032 -0.03092 -0.03029 -0.02970 -0.02969 -0.01028 -0.01027 0.02120 0.03207 0.03941 0.03973 0.04407 0.05586 0.05586 0.06516 0.06855 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