Gaussian 09 GINC-G15NODES1 G1JESUS Title Card Required ES64L-G09RevD.01 24-Aug-2021 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 16 16 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 72.0642 0 1 AuxInfo=1/0/N:3,4,2,5,1,6/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s2;s1;s1;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2114598.1.iqtc06.q/Gau-2547.inp" -scrdir="/scratch/2114598.1.iqtc06.q/" mem=12GB nprocshared=8 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conv 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 2 6 10 11 3 8 9 4 7 5 12 6 13 14 15 16 1.5372 1.5349 1.099 1.0969 1.51 1.102 1.099 1.3371 1.0897 1.5098 1.0897 1.5375 1.099 1.102 1.099 1.0969 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 A29 A30 2 2 2 6 6 10 1 1 1 3 3 8 2 2 4 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 10 11 10 11 11 3 8 9 8 9 9 4 7 7 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 110.9309 109.1382 110.2048 109.0376 110.6818 106.7373 112.0186 110.0073 110.1257 109.4125 109.7029 105.3577 123.5273 116.9913 119.4813 123.5511 119.4775 116.9713 112.0166 109.6996 109.4197 110.1219 110.0063 105.3611 110.9568 109.0309 110.6771 109.1329 110.1994 106.7321 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 6 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 8 8 9 9 2 2 7 7 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 4 7 4 7 4 7 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -44.2535 77.6704 -166.6323 75.9051 -162.1709 -46.4737 -167.1884 -45.2645 70.4328 60.5602 -59.6636 -176.773 -59.6583 -179.8821 63.0085 -176.7808 62.9954 -54.114 14.0312 -165.8102 -108.2325 71.9261 136.6504 -43.191 1.4959 -178.6511 -178.6664 1.1866 13.9351 136.5457 -108.331 -165.9214 -43.3108 71.8125 -44.1705 75.9927 -167.1134 -166.5409 -46.3777 70.5162 77.7605 -162.0763 -45.1824 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|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 99 100 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 174 RedAO= T EigKep= 9.78D-05 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Berny optimization. local minimum Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00553 0.01194 0.01271 0.01744 0.02961 0.03033 0.04108 0.04437 0.04881 0.05231 0.05701 0.05924 0.07433 0.07991 0.08133 0.09352 0.09367 0.09478 0.11809 0.12168 0.15880 0.16000 0.18674 0.19220 0.21968 0.27737 0.27894 0.28508 0.30238 0.30745 0.33076 0.33463 0.33599 0.33787 0.33792 0.33853 0.34007 0.34031 0.34848 0.34890 0.58221 -2.18975479e-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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.89758 2.89334 2.07022 2.06547 2.84538 2.07476 2.06927 2.51752 2.05299 2.84532 2.05304 2.89760 2.06911 2.07476 2.07018 2.06558 1.93390 1.90544 1.92317 1.90246 1.93262 1.86467 1.95535 1.92021 1.92455 1.90609 1.91240 1.84174 2.15576 2.04241 2.08501 2.15575 2.08481 2.04263 1.95554 1.91225 1.90605 1.92451 1.92035 1.84165 1.93405 1.90215 1.93269 1.90521 1.92329 1.86486 -0.77557 1.34825 -2.91053 1.31987 -2.83950 -0.81509 -2.92058 -0.79676 1.22765 1.06110 -1.03573 -3.08225 -1.03612 -3.13295 1.10372 -3.08256 1.10380 -0.94272 0.24497 -2.89470 -1.88693 1.25659 2.38683 -0.75284 0.02767 -3.11509 -3.11589 0.02453 0.24393 2.38574 -1.88824 -2.89652 -0.75470 1.25450 -0.77463 1.32037 -2.91991 -2.90947 -0.81448 1.22843 1.34936 -2.83883 -0.79592 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00003 0.00006 0.00006 -0.00001 0.00015 0.00004 -0.00002 0.00002 0.00004 0.00018 0.00003 -0.00001 -0.00002 0.00005 0.00006 -0.00001 -0.00014 0.00017 0.00004 0.00002 -0.00009 0.00002 0.00001 0.00005 -0.00001 -0.00005 -0.00006 0.00007 -0.00005 -0.00005 0.00010 -0.00008 0.00010 -0.00002 0.00000 -0.00007 -0.00005 0.00000 0.00005 0.00006 -0.00016 0.00002 -0.00009 0.00018 0.00004 0.00002 -0.00029 -0.00031 -0.00021 -0.00024 -0.00027 -0.00017 -0.00010 -0.00013 -0.00002 0.00040 0.00026 0.00027 0.00026 0.00012 0.00014 0.00028 0.00014 0.00016 0.00015 0.00019 0.00012 0.00016 0.00010 0.00013 -0.00013 -0.00012 -0.00017 -0.00016 0.00027 0.00023 0.00024 0.00026 0.00022 0.00023 -0.00040 -0.00036 -0.00020 -0.00032 -0.00027 -0.00012 -0.00043 -0.00038 -0.00023 0.00001 0.00001 0.00006 -0.00001 0.00011 0.00004 -0.00001 -0.00002 0.00003 0.00014 0.00002 -0.00003 -0.00001 0.00005 0.00006 -0.00001 -0.00016 0.00019 0.00003 0.00003 -0.00012 0.00004 0.00000 0.00006 -0.00003 -0.00005 -0.00006 0.00008 -0.00006 -0.00004 0.00009 -0.00008 0.00009 -0.00001 0.00000 -0.00007 -0.00005 -0.00002 0.00006 0.00007 -0.00017 0.00004 -0.00012 0.00019 0.00004 0.00004 -0.00032 -0.00034 -0.00022 -0.00025 -0.00028 -0.00016 -0.00008 -0.00010 0.00001 0.00043 0.00028 0.00028 0.00028 0.00012 0.00012 0.00029 0.00013 0.00013 0.00015 0.00020 0.00010 0.00015 0.00007 0.00012 -0.00012 -0.00011 -0.00017 -0.00016 0.00027 0.00020 0.00022 0.00026 0.00019 0.00021 -0.00043 -0.00037 -0.00019 -0.00033 -0.00027 -0.00008 -0.00045 -0.00039 -0.00020 2.89759 2.89334 2.07029 2.06546 2.84550 2.07480 2.06926 2.51750 2.05302 2.84547 2.05306 2.89757 2.06910 2.07481 2.07024 2.06557 1.93374 1.90563 1.92320 1.90249 1.93250 1.86470 1.95536 1.92027 1.92452 1.90604 1.91235 1.84182 2.15571 2.04237 2.08511 2.15566 2.08490 2.04262 1.95553 1.91218 1.90600 1.92449 1.92042 1.84172 1.93388 1.90218 1.93257 1.90540 1.92333 1.86490 -0.77588 1.34791 -2.91075 1.31962 -2.83977 -0.81525 -2.92066 -0.79686 1.22766 1.06154 -1.03545 -3.08197 -1.03584 -3.13282 1.10384 -3.08227 1.10393 -0.94259 0.24511 -2.89450 -1.88683 1.25674 2.38690 -0.75271 0.02756 -3.11520 -3.11606 0.02437 0.24420 2.38594 -1.88802 -2.89626 -0.75452 1.25471 -0.77505 1.32000 -2.92010 -2.90980 -0.81474 1.22834 1.34892 -2.83921 -0.79613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.000559 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.594001e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 2 6 10 11 3 8 9 4 7 5 12 6 13 14 15 16 1.5333 1.5311 1.0955 1.093 1.5057 1.0979 1.095 1.3322 1.0864 1.5057 1.0864 1.5333 1.0949 1.0979 1.0955 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 6 6 10 1 1 1 3 3 8 2 2 4 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 10 11 10 11 11 3 8 9 8 9 9 4 7 7 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 110.8044 109.1739 110.1895 109.0028 110.7309 106.8376 112.0336 110.0198 110.2688 109.2109 109.5727 105.524 123.5161 117.0213 119.4625 123.5151 119.4508 117.034 112.044 109.5636 109.2084 110.2661 110.028 105.5187 110.8131 108.9849 110.7348 109.1606 110.1964 106.8487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 6 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 8 8 9 9 2 2 7 7 3 3 3 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 4 7 4 7 4 7 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -44.4368 77.2491 -166.761 75.623 -162.6911 -46.7011 -167.3368 -45.6509 70.3391 60.7966 -59.3427 -176.5999 -59.3652 -179.5046 63.2382 -176.6175 63.2432 -54.014 14.0355 -165.8541 -108.1132 71.9972 136.7553 -43.1343 1.5854 -178.4816 -178.5276 1.4054 13.9761 136.6931 -108.1882 -165.9584 -43.2414 71.8773 -44.3828 75.6517 -167.2985 -166.7005 -46.6661 70.3838 77.3127 -162.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0099604605 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:3,4,2,5,1,6/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s2;s1;s1;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.537249 0.000000 2.526606 1.509999 0.000000 2.858485 2.509626 1.337086 0.000000 2.531369 3.005715 2.509707 1.509778 0.000000 1.534916 2.530802 2.858583 2.526567 1.537458 0.000000 3.509677 2.227340 1.089675 2.099828 3.493064 3.940235 0.000000 2.176396 1.101987 2.144900 3.143981 3.609655 2.925409 2.649081 0.000000 2.175707 1.099049 2.146398 3.293898 3.910145 3.474035 2.487869 1.750375 0.000000 1.099030 2.163050 2.898176 3.107532 2.757436 2.159709 3.816183 3.061215 2.417866 0.000000 1.096917 2.175118 3.462805 3.910682 3.488348 2.179098 4.364336 2.426908 2.583928 1.762229 0.000000 3.940049 3.493084 2.099809 1.089701 2.226932 3.509758 2.409660 4.071640 4.172677 4.095368 4.999274 0.000000 3.474269 3.909295 3.293431 2.146152 1.099036 2.175833 4.172213 4.323970 4.888725 3.804206 4.321791 2.487881 0.000000 2.926804 3.610900 3.144742 2.144809 1.102003 2.176580 4.072064 4.403000 4.326593 2.728525 3.877927 2.648032 1.750416 0.000000 2.159597 2.756737 3.108202 2.898822 2.163141 1.098996 4.096457 2.726639 3.803428 3.063966 2.523054 3.817310 2.417358 3.061119 0.000000 2.179042 3.487834 3.910651 3.462569 2.175236 1.096921 4.999267 3.876733 4.321620 2.523191 2.491211 4.364109 2.584541 2.426565 1.762145 0.000000 4.7146251 4.5258532 2.5417359 -10.16126 -0.82719 -0.73611 -0.73605 -0.61519 -0.59389 -0.50597 -0.48923 -0.44260 -0.42178 -0.40593 -0.38598 -0.37652 -0.37550 -0.32399 -0.31472 -0.30279 -0.24203 0.01573 0.04047 0.06984 0.07586 0.08050 0.09892 0.10087 0.11607 0.12100 0.13511 0.14698 0.16540 0.18304 0.20452 0.21328 0.22029 0.22397 0.23536 0.24068 0.25246 0.26418 0.29497 0.30940 0.33766 0.34451 0.36332 0.38644 0.39564 0.40581 0.41951 0.42286 0.42293 0.43057 0.43899 0.44818 0.45698 0.46011 0.46712 0.47125 0.47187 0.47874 0.49926 0.53255 0.55103 0.58937 0.62752 0.65702 0.66764 0.66993 0.74674 0.76072 1.10431 1.17493 1.19356 1.21701 1.24839 1.24893 1.28092 1.30383 1.30863 1.32294 1.32700 1.33725 1.35816 1.36635 1.39660 1.41606 1.43814 1.44503 1.44844 1.45925 1.46774 1.49132 1.52136 1.52294 1.53549 1.56337 1.60065 1.60142 1.63722 1.65461 1.67299 1.68015 1.71100 1.76095 1.78266 1.79316 1.81259 1.81838 1.82568 1.83239 1.84193 1.87527 1.91446 1.92803 1.98139 1.99656 2.00951 2.02543 2.02734 2.04778 2.10683 2.18087 2.21922 2.27009 2.27497 2.33770 2.36126 2.37660 2.39377 2.40820 2.42012 2.45764 2.46956 2.51015 2.53522 2.54094 2.58872 2.63373 2.64276 2.65613 2.65829 2.67547 2.67849 2.71661 2.73182 2.76429 2.79344 2.81004 2.85179 2.98215 3.01875 3.05205 3.15885 3.19976 3.26112 3.27100 3.33576 3.36681 3.39229 3.41784 3.44218 3.45704 3.47563 3.53408 21.56549 22.00277 22.05217 22.10674 22.13431 22.16420 -0.3345 -0.2280 0.0010 0.4048 -36.8095 -37.5378 -39.6175 0.1850 -0.7297 0.6476 1.1787 0.4505 -1.6292 0.1850 -0.7297 0.6476 238.7522 71.6066 -68.9132 80.1580 24.5637 -20.9968 81.3152 24.5897 -20.8402 -0.4617 -1338.4773 -400.4112 -219.1585 -163.9591 170.5549 -157.4745 -3.9050 171.6192 -1.1679 -293.1076 -263.2654 -101.8878 -0.6244 55.6291 -56.5648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:3,4,2,5,1,6/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s2;s1;s1;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.533332 0.000000 2.520027 1.505712 0.000000 2.850215 2.501440 1.332214 0.000000 2.522644 2.995200 2.501400 1.505681 0.000000 1.531089 2.522503 2.850271 2.520163 1.533342 0.000000 3.500388 2.221211 1.086395 2.092553 3.481889 3.928385 0.000000 2.170064 1.097914 2.135534 3.130186 3.593456 2.911726 2.638847 0.000000 2.171050 1.095010 2.137966 3.281788 3.896902 3.464130 2.478363 1.745851 0.000000 1.095514 2.157467 2.888489 3.094876 2.744431 2.153303 3.804794 3.053089 2.414979 0.000000 1.092999 2.168540 3.452842 3.899097 3.477055 2.173392 4.351757 2.421723 2.577214 1.757405 0.000000 3.928225 3.481865 2.092454 1.086424 2.221352 3.500778 2.400842 4.055480 4.156951 4.078562 4.984272 0.000000 3.464033 3.896305 3.281331 2.137760 1.094926 2.170962 4.156765 4.306051 4.872092 3.788446 4.310468 2.478873 0.000000 2.912546 3.594337 3.130579 2.135477 1.097916 2.170179 4.055623 4.381473 4.307849 2.710266 3.861197 2.638212 1.745724 0.000000 2.153054 2.743791 3.094867 2.888697 2.157287 1.095490 4.078991 2.708725 3.787829 3.054224 2.517407 3.805656 2.414486 3.052959 0.000000 2.173486 3.477027 3.899176 3.452982 2.168683 1.093060 4.984378 3.860515 4.310689 2.517743 2.484925 4.352094 2.577571 2.421744 1.757561 0.000000 4.7395367 4.5573327 2.5585507 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= 179 179 179 179 179 MxSgAt= 16 MxSgA2= 16. TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0099836116 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0099822516 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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= 174 RedAO= T EigKep= 9.50D-05 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 179 179 179 179 179 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -234.516526582142 -234.606719295669 -0.090192713527 -234.740404209775 -0.133684914106 -234.743724453528 -0.003320243752 -234.743814470844 -0.000090017317 -234.743830363918 -0.000015893073 -234.743830533842 -0.000000169924 -234.743830535562 -0.000000001721 -234.743830536383 -0.000000000820 -234.743830536396 -0.000000000013 -234.743830536405 -0.000000000009 -234.743830536 11 2.333260180462e+02 -1.015661653173e+03 3.114444969586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=120748162. IVT= 118302 IEndB= 118302 NGot= 1610612736 MDV= 1494586510 LenX= 1494586510 LenY= 1494553669 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.31584442e-01 -8.96997668e-02 3.95667053e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000413331 -0.000110313 -0.000448680 0.000064878 -0.000515932 -0.000113885 -0.001814223 0.002028280 0.001092001 0.001333465 -0.002313982 -0.001040954 -0.000553391 0.000065995 0.000107596 -0.000332749 -0.000281442 0.000490182 -0.002187567 -0.000174740 0.000518687 -0.000708217 0.002096641 -0.001409461 -0.000742889 0.001169996 0.002167155 0.000680732 -0.000783752 0.001981153 0.001026248 0.002294885 0.000143204 -0.000907349 -0.001986258 -0.000542419 0.000827908 -0.001135524 -0.002225141 0.001711243 -0.001408126 0.001419883 -0.000445770 0.000925622 -0.001994924 0.002461011 0.000128650 -0.000144398 0.002461011 0.001276458 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -234.744003057868 -234.744003486677 -0.000000428809 -234.744003499323 -0.000000012646 -234.744003537398 -0.000000038075 -234.744003537548 -0.000000000151 -234.744003537581 -0.000000000032 -234.744003538 6 2.334251240054e+02 -1.017216481899e+03 3.121619102311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=120745944. IVT= 118302 IEndB= 118302 NGot= 1610612736 MDV= 1494586510 LenX= 1494586510 LenY= 1494553669 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT559S Tue Aug 24 16:31:28 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.243470 -0.210859 -0.167910 -0.167870 -0.210766 -0.243475 0.125777 0.122401 0.128387 0.115737 0.129900 0.125721 0.128441 0.122372 0.115748 0.129867 0.00000 -10.15966 -0.82918 -0.73732 -0.73728 -0.61601 -0.59471 -0.50670 -0.49066 -0.44338 -0.42282 -0.40645 -0.38673 -0.37716 -0.37596 -0.32446 -0.31470 -0.30275 -0.24215 0.01701 0.04110 0.07020 0.07628 0.08097 0.09958 0.10164 0.11694 0.12115 0.13607 0.14779 0.16582 0.18382 0.20508 0.21417 0.22119 0.22482 0.23616 0.24163 0.25293 0.26435 0.29577 0.31108 0.33901 0.34593 0.36403 0.38811 0.39638 0.40820 0.42126 0.42376 0.42384 0.43165 0.43978 0.44986 0.45892 0.46136 0.46863 0.47194 0.47315 0.48054 0.50141 0.53538 0.55514 0.59259 0.63174 0.65973 0.67058 0.67299 0.74906 0.76270 1.10302 1.17413 1.19172 1.21610 1.24723 1.24793 1.27973 1.30333 1.30784 1.32288 1.32655 1.33816 1.35873 1.36640 1.39820 1.41775 1.43999 1.44717 1.45089 1.46234 1.47019 1.49387 1.52336 1.52463 1.53732 1.56499 1.60308 1.60364 1.63827 1.65692 1.67276 1.68143 1.71321 1.76340 1.78475 1.79651 1.81602 1.82078 1.83086 1.83477 1.84658 1.88034 1.91752 1.93228 1.98515 2.00360 2.01577 2.02767 2.03376 2.05358 2.11296 2.18672 2.22189 2.27498 2.27783 2.34205 2.36760 2.38061 2.39917 2.41191 2.42544 2.46648 2.47612 2.51553 2.53971 2.54692 2.59410 2.64149 2.64986 2.66158 2.66417 2.68422 2.68448 2.72428 2.73937 2.76943 2.79992 2.81499 2.85763 2.98639 3.02506 3.05759 3.16676 3.20346 3.26644 3.27635 3.34223 3.37377 3.39961 3.42375 3.44888 3.46426 3.48202 3.54231 21.57001 22.01150 22.06286 22.11577 22.14537 22.17762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.244532 -0.211544 -0.167369 -0.167401 -0.211418 -0.244464 0.125321 0.122712 0.128763 0.116058 0.130522 0.125301 0.128813 0.122659 0.116072 0.130508 0.00000 -1.31360901e-01 -8.95980548e-02 2.02680437e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3339 -0.2277 0.0005 0.4042 -36.7928 -37.5225 -39.5675 0.1879 -0.7139 0.6254 1.1681 0.4384 -1.6066 0.1879 -0.7139 0.6254 238.6982 71.6451 -68.8353 80.1368 24.5220 -21.0300 81.2845 24.5698 -20.8274 -0.4300 -1336.4806 -398.3928 -218.3733 -163.8528 170.3903 -157.6243 -3.5283 171.3096 -0.8011 -292.3894 -262.8135 -101.3913 -0.5616 55.5027 -56.5707 0 -234.7440035 9.946E-9 1.985E-5 0.8684675,0.3259634,-1.194431,0.1397141,-0.5307323,0.4649502 C01 [X(C6H10)] -0.1313609 -0.0895981 0.0002027 0.000007347 0.000009886 -0.000040854 -0.000025975 -0.000030944 0.000009119 -0.000004790 0.000048109 0.000020242 0.000059739 -0.000015881 -0.000013309 -0.000048703 -0.000026878 -0.000008358 0.000012161 0.000015114 0.000039295 0.000006491 -0.000008394 -0.000011482 0.000006305 -0.000002572 0.000009704 -0.000007246 0.000012185 -0.000006459 -0.000019845 0.000017128 -0.000016247 -0.000009455 0.000010348 0.000006568 0.000001228 0.000001162 0.000015445 0.000011728 -0.000009826 0.000005321 0.000004306 0.000011250 -0.000011170 0.000003709 -0.000024278 0.000013179 0.000003001 -0.000006411 -0.000010995 72.0642 AuxInfo=1/0/N:3,4,2,5,1,6/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s2;s1;s1;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-G15NODES1 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:3,4,2,5,1,6/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s2;s1;s1;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 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 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2114598.1.iqtc06.q/Gau-2548.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 2 6 10 11 3 8 9 4 7 5 12 6 13 14 15 16 1.5333 1.5311 1.0955 1.093 1.5057 1.0979 1.095 1.3322 1.0864 1.5057 1.0864 1.5333 1.0949 1.0979 1.0955 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 6 6 10 1 1 1 3 3 8 2 2 4 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 10 11 10 11 11 3 8 9 8 9 9 4 7 7 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 110.8044 109.1739 110.1895 109.0028 110.7309 106.8376 112.0336 110.0198 110.2688 109.2109 109.5727 105.524 123.5161 117.0213 119.4625 123.5151 119.4508 117.034 112.044 109.5636 109.2084 110.2661 110.028 105.5187 110.8131 108.9849 110.7348 109.1606 110.1964 106.8487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 6 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 8 8 9 9 2 2 7 7 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 4 7 4 7 4 7 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -44.4368 77.2491 -166.761 75.623 -162.6911 -46.7011 -167.3368 -45.6509 70.3391 60.7966 -59.3427 -176.5999 -59.3652 -179.5046 63.2382 -176.6175 63.2432 -54.014 14.0355 -165.8541 -108.1132 71.9972 136.7553 -43.1343 1.5854 -178.4816 -178.5276 1.4054 13.9761 136.6931 -108.1882 -165.9584 -43.2414 71.8773 -44.3828 75.6517 -167.2985 -166.7005 -46.6661 70.3838 77.3127 -162.6528 -45.603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00444 0.00899 0.01356 0.01749 0.02908 0.03174 0.03921 0.03931 0.04109 0.04230 0.04564 0.05629 0.06108 0.07003 0.07541 0.07829 0.08069 0.09053 0.10209 0.10409 0.11761 0.12276 0.17627 0.19807 0.20931 0.25157 0.25350 0.25891 0.29167 0.29339 0.31734 0.31812 0.32347 0.32482 0.33093 0.33131 0.33286 0.33770 0.34924 0.34953 0.57719 Angle between quadratic step and forces= 64.91 degrees. 1 2 0.00021022 0.00000003 0.00000003 0.00000001 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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.89758 2.89334 2.07022 2.06547 2.84538 2.07476 2.06927 2.51752 2.05299 2.84532 2.05304 2.89760 2.06911 2.07476 2.07018 2.06558 1.93390 1.90544 1.92317 1.90246 1.93262 1.86467 1.95535 1.92021 1.92455 1.90609 1.91240 1.84174 2.15576 2.04241 2.08501 2.15575 2.08481 2.04263 1.95554 1.91225 1.90605 1.92451 1.92035 1.84165 1.93405 1.90215 1.93269 1.90521 1.92329 1.86486 -0.77557 1.34825 -2.91053 1.31987 -2.83950 -0.81509 -2.92058 -0.79676 1.22765 1.06110 -1.03573 -3.08225 -1.03612 -3.13295 1.10372 -3.08256 1.10380 -0.94272 0.24497 -2.89470 -1.88693 1.25659 2.38683 -0.75284 0.02767 -3.11509 -3.11589 0.02453 0.24393 2.38574 -1.88824 -2.89652 -0.75470 1.25450 -0.77463 1.32037 -2.91991 -2.90947 -0.81448 1.22843 1.34936 -2.83883 -0.79592 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00006 -0.00001 0.00014 0.00003 -0.00001 -0.00006 0.00002 0.00019 0.00001 -0.00009 -0.00002 0.00004 0.00006 0.00000 -0.00016 0.00020 0.00004 0.00000 -0.00012 0.00006 0.00002 0.00004 0.00001 -0.00011 -0.00007 0.00011 -0.00006 -0.00009 0.00014 -0.00010 0.00014 -0.00004 0.00000 -0.00008 -0.00010 0.00004 0.00003 0.00012 -0.00019 0.00001 -0.00013 0.00021 0.00005 0.00006 -0.00028 -0.00038 -0.00021 -0.00025 -0.00035 -0.00018 -0.00004 -0.00014 0.00003 0.00045 0.00029 0.00029 0.00030 0.00015 0.00014 0.00030 0.00015 0.00015 0.00013 0.00015 0.00015 0.00016 0.00011 0.00013 -0.00016 -0.00016 -0.00018 -0.00018 0.00037 0.00036 0.00040 0.00036 0.00036 0.00040 -0.00050 -0.00047 -0.00025 -0.00043 -0.00040 -0.00017 -0.00061 -0.00058 -0.00036 -0.00004 0.00005 0.00006 -0.00001 0.00014 0.00003 -0.00001 -0.00006 0.00002 0.00019 0.00001 -0.00009 -0.00002 0.00004 0.00006 0.00000 -0.00016 0.00020 0.00004 0.00000 -0.00012 0.00006 0.00002 0.00004 0.00001 -0.00011 -0.00007 0.00011 -0.00006 -0.00009 0.00014 -0.00010 0.00014 -0.00004 0.00000 -0.00008 -0.00010 0.00004 0.00003 0.00012 -0.00019 0.00001 -0.00013 0.00021 0.00005 0.00006 -0.00028 -0.00038 -0.00021 -0.00025 -0.00035 -0.00018 -0.00004 -0.00014 0.00003 0.00045 0.00029 0.00029 0.00030 0.00015 0.00014 0.00030 0.00015 0.00015 0.00013 0.00015 0.00015 0.00016 0.00011 0.00013 -0.00016 -0.00016 -0.00018 -0.00018 0.00037 0.00036 0.00040 0.00036 0.00036 0.00040 -0.00050 -0.00047 -0.00025 -0.00043 -0.00040 -0.00017 -0.00061 -0.00058 -0.00036 2.89754 2.89339 2.07028 2.06546 2.84552 2.07479 2.06926 2.51746 2.05301 2.84551 2.05305 2.89751 2.06909 2.07480 2.07023 2.06558 1.93374 1.90565 1.92321 1.90246 1.93249 1.86472 1.95537 1.92025 1.92457 1.90598 1.91233 1.84186 2.15571 2.04232 2.08515 2.15565 2.08495 2.04259 1.95553 1.91216 1.90595 1.92455 1.92038 1.84176 1.93387 1.90216 1.93256 1.90542 1.92334 1.86492 -0.77585 1.34787 -2.91074 1.31962 -2.83984 -0.81527 -2.92062 -0.79690 1.22768 1.06155 -1.03543 -3.08196 -1.03582 -3.13280 1.10386 -3.08226 1.10395 -0.94257 0.24510 -2.89455 -1.88678 1.25675 2.38694 -0.75271 0.02751 -3.11525 -3.11607 0.02435 0.24430 2.38611 -1.88784 -2.89616 -0.75434 1.25490 -0.77513 1.31990 -2.92016 -2.90990 -0.81487 1.22826 1.34875 -2.83941 -0.79628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.000783 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.156001e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 2 6 10 11 3 8 9 4 7 5 12 6 13 14 15 16 1.5333 1.5311 1.0955 1.093 1.5057 1.0979 1.095 1.3322 1.0864 1.5057 1.0864 1.5333 1.0949 1.0979 1.0955 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 6 6 10 1 1 1 3 3 8 2 2 4 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 10 11 10 11 11 3 8 9 8 9 9 4 7 7 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 110.8044 109.1739 110.1895 109.0028 110.7309 106.8376 112.0336 110.0198 110.2688 109.2109 109.5727 105.524 123.5161 117.0213 119.4625 123.5151 119.4508 117.034 112.044 109.5636 109.2084 110.2661 110.028 105.5187 110.8131 108.9849 110.7348 109.1606 110.1964 106.8487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 6 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 8 8 9 9 2 2 7 7 3 3 3 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 4 7 4 7 4 7 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -44.4368 77.2491 -166.761 75.623 -162.6911 -46.7011 -167.3368 -45.6509 70.3391 60.7966 -59.3427 -176.5999 -59.3652 -179.5046 63.2382 -176.6175 63.2432 -54.014 14.0355 -165.8541 -108.1132 71.9972 136.7553 -43.1343 1.5854 -178.4816 -178.5276 1.4054 13.9761 136.6931 -108.1882 -165.9584 -43.2414 71.8773 -44.3828 75.6517 -167.2985 -166.7005 -46.6661 70.3838 77.3127 -162.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0099822516 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.533332 0.000000 2.520027 1.505712 0.000000 2.850215 2.501440 1.332214 0.000000 2.522644 2.995200 2.501400 1.505681 0.000000 1.531089 2.522503 2.850271 2.520163 1.533342 0.000000 3.500388 2.221211 1.086395 2.092553 3.481889 3.928385 0.000000 2.170064 1.097914 2.135534 3.130186 3.593456 2.911726 2.638847 0.000000 2.171050 1.095010 2.137966 3.281788 3.896902 3.464130 2.478363 1.745851 0.000000 1.095514 2.157467 2.888489 3.094876 2.744431 2.153303 3.804794 3.053089 2.414979 0.000000 1.092999 2.168540 3.452842 3.899097 3.477055 2.173392 4.351757 2.421723 2.577214 1.757405 0.000000 3.928225 3.481865 2.092454 1.086424 2.221352 3.500778 2.400842 4.055480 4.156951 4.078562 4.984272 0.000000 3.464033 3.896305 3.281331 2.137760 1.094926 2.170962 4.156765 4.306051 4.872092 3.788446 4.310468 2.478873 0.000000 2.912546 3.594337 3.130579 2.135477 1.097916 2.170179 4.055623 4.381473 4.307849 2.710266 3.861197 2.638212 1.745724 0.000000 2.153054 2.743791 3.094867 2.888697 2.157287 1.095490 4.078991 2.708725 3.787829 3.054224 2.517407 3.805656 2.414486 3.052959 0.000000 2.173486 3.477027 3.899176 3.452982 2.168683 1.093060 4.984378 3.860515 4.310689 2.517743 2.484925 4.352094 2.577571 2.421744 1.757561 0.000000 4.7395367 4.5573327 2.5585507 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= 174 RedAO= T EigKep= 9.50D-05 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 179 179 179 179 179 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -234.744003537581 -234.744003538 1 2.334251233798e+02 -1.017216487853e+03 3.121619168103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=120745944. IVT= 118302 IEndB= 118302 NGot= 1610612736 MDV= 1494586510 LenX= 1494586510 LenY= 1494553669 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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= 1610612398 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=120425432. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 6.81D-13 1.96D-08 XBig12= 5.58D+01 3.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.81D-13 1.96D-08 XBig12= 3.34D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 6.81D-13 1.96D-08 XBig12= 2.99D-02 2.72D-02. 48 vectors produced by pass 3 Test12= 6.81D-13 1.96D-08 XBig12= 7.82D-05 3.36D-03. 42 vectors produced by pass 4 Test12= 6.81D-13 1.96D-08 XBig12= 1.47D-07 8.95D-05. 11 vectors produced by pass 5 Test12= 6.81D-13 1.96D-08 XBig12= 9.68D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 6.81D-13 1.96D-08 XBig12= 9.00D-14 5.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.863 -5.180 85.903 -6.033 8.842 67.930 96.052 -11.278 104.863 -6.176 9.040 86.310 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT1426S Tue Aug 24 16:34:31 2021 -10.15966 -0.82918 -0.73732 -0.73728 -0.61601 -0.59471 -0.50670 -0.49066 -0.44338 -0.42282 -0.40645 -0.38673 -0.37716 -0.37596 -0.32446 -0.31470 -0.30275 -0.24215 0.01701 0.04110 0.07020 0.07628 0.08097 0.09958 0.10164 0.11694 0.12115 0.13607 0.14779 0.16582 0.18382 0.20508 0.21417 0.22119 0.22482 0.23616 0.24163 0.25293 0.26435 0.29577 0.31108 0.33901 0.34593 0.36403 0.38811 0.39638 0.40820 0.42126 0.42376 0.42384 0.43165 0.43978 0.44986 0.45892 0.46136 0.46863 0.47194 0.47315 0.48054 0.50141 0.53538 0.55514 0.59259 0.63174 0.65973 0.67058 0.67299 0.74906 0.76270 1.10302 1.17413 1.19172 1.21610 1.24723 1.24793 1.27973 1.30333 1.30784 1.32288 1.32655 1.33816 1.35873 1.36640 1.39820 1.41775 1.43999 1.44717 1.45089 1.46234 1.47019 1.49387 1.52336 1.52463 1.53732 1.56499 1.60308 1.60364 1.63827 1.65692 1.67276 1.68143 1.71321 1.76340 1.78475 1.79651 1.81602 1.82078 1.83086 1.83477 1.84658 1.88034 1.91752 1.93228 1.98515 2.00360 2.01577 2.02767 2.03376 2.05358 2.11296 2.18672 2.22189 2.27498 2.27783 2.34205 2.36760 2.38061 2.39917 2.41191 2.42544 2.46648 2.47612 2.51553 2.53971 2.54692 2.59410 2.64149 2.64986 2.66158 2.66417 2.68422 2.68448 2.72428 2.73937 2.76943 2.79992 2.81499 2.85763 2.98639 3.02506 3.05759 3.16676 3.20346 3.26644 3.27635 3.34223 3.37377 3.39961 3.42375 3.44888 3.46426 3.48202 3.54231 21.57001 22.01150 22.06286 22.11577 22.14537 22.17762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.244532 -0.211544 -0.167371 -0.167400 -0.211418 -0.244464 0.125322 0.122713 0.128763 0.116058 0.130522 0.125301 0.128813 0.122659 0.116072 0.130508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.002048 0.039931 -0.042049 -0.042099 0.040054 0.002116 0.00000 -1.31362677e-01 -8.95954327e-02 2.04091986e-04 8.18629609e+01 -5.17968597e+00 8.59029635e+01 -6.03336604e+00 8.84165707e+00 6.79300109e+01 -17.8504 -13.5368 0.0004 0.0006 0.0008 15.0121 170.1599 283.4681 401.6193 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 170.1590 283.4659 401.6165 463.5756 505.3488 655.9905 736.9336 825.6254 836.3070 883.2603 912.8795 943.1392 1002.5381 1020.5173 1051.3381 1074.3605 1102.0830 1169.3118 1174.0814 1253.4210 1275.1497 1296.0939 1359.0561 1374.6255 1376.4182 1388.5979 1426.0976 1472.5436 1477.3970 1493.1645 1501.3243 1711.9141 2991.5512 2993.8589 3011.8424 3017.1674 3035.6698 3038.4560 3062.5006 3064.7355 3129.0192 3152.5555 1.7582 1.8516 1.8963 2.3384 4.3800 1.3115 1.6450 3.3285 1.4681 2.4549 2.4499 1.4245 1.1862 3.0555 1.6544 2.1535 1.8859 1.1551 1.0722 1.1825 1.2628 1.1617 1.3122 1.6710 1.3723 1.5294 1.5047 1.0907 1.0808 1.0917 1.0984 6.1589 1.0715 1.0703 1.0690 1.0641 1.0880 1.0879 1.0945 1.1049 1.0845 1.0964 0.0300 0.0877 0.1802 0.2961 0.6590 0.3325 0.5264 1.3368 0.6050 1.1284 1.2029 0.7466 0.7024 1.8749 1.0774 1.4645 1.3496 0.9305 0.8708 1.0945 1.2097 1.1498 1.4280 1.8604 1.5318 1.7375 1.8030 1.3934 1.3899 1.4341 1.4587 10.6345 5.6497 5.6521 5.7135 5.7075 5.9073 5.9176 6.0480 6.1144 6.2558 6.4200 0.4674 0.0366 0.0224 1.9694 0.0773 37.9147 12.5910 0.3095 0.9388 10.2594 1.9660 7.6220 0.0008 2.5252 6.1030 0.1262 0.0253 8.2500 0.1610 0.1087 0.5474 3.3487 2.4414 1.4635 0.6258 0.0118 0.0039 0.0639 11.4984 6.7483 3.1745 5.7152 39.8811 33.0001 17.4811 25.9026 60.6868 53.0015 72.0880 73.7826 11.9855 46.1986 0.03 0.04 -0.06 0.01 -0.04 0.14 -0.01 0.02 -0.09 -0.02 0.02 -0.09 0.03 -0.03 0.14 -0.05 -0.01 -0.06 -0.05 0.09 -0.25 -0.12 0.11 0.35 0.12 -0.27 0.26 0.18 0.12 -0.07 -0.04 0.07 -0.17 -0.06 0.07 -0.25 0.21 -0.21 0.26 -0.06 0.16 0.35 -0.18 -0.12 -0.07 -0.05 0.06 -0.17 -0.01 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