Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 12-Nov-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 23 23 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 184.17079999999993 1 2 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/newAr_radicals/BCB_rad_cation.log mem=300GB chk=BCB_rad_cation.chk #p opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 1 1 1 1 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4984 1.4932 1.0937 1.0973 1.4984 1.4863 1.7498 1.4932 1.0937 1.0973 1.0887 1.462 1.462 1.782 1.3941 1.3941 1.3933 1.0912 1.3933 1.0912 1.3958 1.0916 1.3958 1.0916 1.092 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 116.2112 117.8545 116.2308 119.8979 115.5576 99.7888 127.8363 127.8387 123.0515 116.2106 117.855 116.2311 119.8979 115.5575 100.2639 128.541 126.8491 128.5418 107.4087 107.409 104.6948 120.0361 108.1359 108.1368 119.0614 119.0612 121.8769 118.7696 119.9821 121.245 118.7695 119.9822 121.245 120.0702 119.7566 120.1722 120.0703 119.7566 120.1721 120.4405 119.7794 119.7793 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 153.1978 -4.0544 -63.2844 139.4635 -153.4682 9.0521 59.5933 -137.8864 -153.1984 63.2842 4.053 -139.4644 -0.001 10.3952 140.7915 -104.406 -140.7562 -10.3599 104.4425 -65.1799 65.2164 -179.9811 153.4673 -9.0528 -59.5938 137.8861 89.8646 -89.861 -24.4263 155.8481 -155.8437 24.4306 -179.1216 1.5311 0.596 -178.7512 179.1217 -1.5311 -0.5959 178.7513 -0.1848 -179.8222 179.1538 -0.4835 0.1847 179.8219 -179.154 0.4833 -0.2108 -179.8751 179.425 -0.2393 0.2108 179.8752 -179.4249 0.2395 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|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 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00606 0.01017 0.01211 0.01677 0.02143 0.02159 0.02159 0.02167 0.02172 0.02173 0.02174 0.02352 0.02650 0.03755 0.03905 0.04031 0.04344 0.05960 0.06021 0.07234 0.07914 0.09671 0.09923 0.10117 0.13972 0.15120 0.15659 0.15979 0.15998 0.15999 0.16000 0.16074 0.17263 0.21582 0.22000 0.22124 0.23902 0.24251 0.25000 0.26950 0.27477 0.27737 0.30899 0.30979 0.33933 0.33986 0.34039 0.34385 0.34469 0.34596 0.34624 0.34655 0.34669 0.34749 0.35190 0.42231 0.42419 0.46393 0.46648 0.46781 0.54541 0.89250 0.90777 -6.25295879e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.81811 2.79764 2.06806 2.09023 2.81809 3.16803 3.43328 2.79765 2.06807 2.09027 2.06879 2.74402 2.74400 3.31720 2.64382 2.64380 2.62764 2.06157 2.62765 2.06156 2.63985 2.06149 2.63985 2.06149 2.06283 2.08539 1.96155 2.08879 1.99762 1.99805 1.72749 2.18517 2.18541 2.15783 2.08539 1.96155 2.08887 1.99761 1.99799 1.74469 2.19194 2.18756 2.19196 1.82811 1.82824 1.75687 2.12937 1.93729 1.93733 2.07150 2.07154 2.14014 2.06293 2.10410 2.11603 2.06292 2.10407 2.11607 2.09493 2.08998 2.09824 2.09494 2.08998 2.09823 2.11046 2.08635 2.08635 2.60002 0.05742 -1.26773 2.47286 -2.60286 -0.01165 1.20985 -2.48213 -2.60011 1.26772 -0.05763 -2.47298 -0.00014 0.06563 2.32570 -1.94589 -2.32595 -0.06587 1.94572 -1.13010 1.12997 3.14156 2.60286 0.01166 -1.20986 2.48213 1.56849 -1.57096 -0.35949 2.78425 -2.78657 0.35717 -3.12932 0.02899 0.01004 -3.11484 3.12940 -0.02898 -0.00996 3.11485 -0.00284 -3.13524 3.12191 -0.01049 0.00269 3.13511 -3.12200 0.01042 -0.00408 -3.13869 3.12827 -0.00634 0.00416 3.13877 -3.12822 0.00639 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00007 0.00002 -0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -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 0.00005 -0.00006 -0.00001 0.00001 0.00005 -0.00008 0.00007 -0.00006 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00011 -0.00000 -0.00004 0.00011 -0.00001 -0.00011 -0.00010 -0.00027 -0.00001 -0.00011 -0.00000 -0.00004 0.00011 0.00009 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00008 -0.00002 0.00006 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00005 0.00029 -0.00001 0.00033 0.00001 0.00001 -0.00013 -0.00013 0.00005 0.00001 -0.00030 -0.00033 -0.00001 -0.00020 -0.00025 -0.00022 0.00020 0.00015 0.00018 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00014 0.00014 -0.00013 0.00008 -0.00008 0.00013 -0.00019 0.00002 0.00019 0.00021 -0.00003 -0.00001 -0.00019 -0.00021 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00008 -0.00000 -0.00001 0.00001 0.00017 0.00024 0.00008 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00008 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00005 0.00006 -0.00007 -0.00002 0.00003 -0.00001 -0.00005 0.00001 -0.00007 -0.00003 0.00004 -0.00007 -0.00001 0.00002 -0.00007 0.00003 0.00004 0.00003 0.00003 0.00003 0.00006 0.00004 -0.00006 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00009 0.00005 0.00004 0.00012 0.00011 0.00006 -0.00000 -0.00004 -0.00010 -0.00004 -0.00031 -0.00023 -0.00028 -0.00021 -0.00013 -0.00017 -0.00025 -0.00017 -0.00021 -0.00002 -0.00001 -0.00010 -0.00009 -0.00009 -0.00027 -0.00013 -0.00031 -0.00005 -0.00023 -0.00012 -0.00012 0.00006 0.00006 0.00014 0.00012 -0.00005 -0.00006 -0.00007 -0.00001 -0.00007 -0.00001 0.00005 -0.00001 0.00006 0.00000 0.00007 0.00004 0.00001 -0.00002 -0.00006 -0.00003 -0.00000 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00007 0.00009 0.00031 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00006 -0.00005 -0.00008 -0.00006 0.00015 -0.00002 -0.00016 -0.00009 -0.00033 -0.00003 -0.00007 -0.00008 -0.00005 0.00014 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00011 0.00030 0.00001 0.00042 0.00006 0.00006 -0.00001 -0.00002 0.00011 0.00001 -0.00033 -0.00044 -0.00005 -0.00051 -0.00048 -0.00050 -0.00001 0.00002 0.00000 -0.00024 -0.00022 -0.00023 -0.00003 -0.00002 0.00004 0.00005 -0.00022 -0.00019 -0.00021 -0.00018 -0.00024 -0.00020 0.00006 0.00009 0.00003 0.00006 -0.00005 -0.00009 -0.00002 -0.00006 -0.00004 0.00000 -0.00007 -0.00002 0.00001 -0.00003 0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00005 2.81817 2.79766 2.06805 2.09023 2.81815 3.16812 3.43359 2.79766 2.06806 2.09027 2.06880 2.74396 2.74395 3.31723 2.64382 2.64379 2.62764 2.06157 2.62764 2.06156 2.63985 2.06149 2.63984 2.06149 2.06282 2.08533 1.96150 2.08871 1.99756 1.99820 1.72747 2.18501 2.18532 2.15750 2.08536 1.96149 2.08879 1.99757 1.99813 1.74471 2.19192 2.18756 2.19195 1.82811 1.82824 1.75684 2.12940 1.93730 1.93732 2.07151 2.07155 2.14013 2.06294 2.10408 2.11605 2.06294 2.10404 2.11609 2.09492 2.08998 2.09825 2.09493 2.08998 2.09824 2.11047 2.08635 2.08634 2.59991 0.05773 -1.26772 2.47328 -2.60280 -0.01159 1.20984 -2.48215 -2.60000 1.26773 -0.05796 -2.47342 -0.00019 0.06512 2.32522 -1.94639 -2.32595 -0.06585 1.94572 -1.13034 1.12975 3.14133 2.60283 0.01163 -1.20982 2.48217 1.56826 -1.57115 -0.35970 2.78408 -2.78681 0.35696 -3.12926 0.02908 0.01007 -3.11478 3.12935 -0.02907 -0.00997 3.11479 -0.00289 -3.13524 3.12184 -0.01051 0.00270 3.13508 -3.12195 0.01044 -0.00404 -3.13868 3.12826 -0.00637 0.00414 3.13877 -3.12820 0.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.001151 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.122405e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4913 1.4804 1.0944 1.1061 1.4913 1.6764 1.8168 1.4805 1.0944 1.1061 1.0948 1.4521 1.4521 1.7554 1.3991 1.399 1.3905 1.0909 1.3905 1.0909 1.3969 1.0909 1.3969 1.0909 1.0916 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 119.4838 112.3883 119.6791 114.4551 114.4798 98.9782 125.2012 125.2149 123.6348 119.4842 112.3888 119.6834 114.4547 114.4765 99.9635 125.5887 125.3382 125.5899 104.7431 104.7502 100.661 122.004 110.9988 111.0006 118.6881 118.6907 122.621 118.197 120.5562 121.2397 118.1968 120.5543 121.2417 120.0307 119.747 120.2202 120.031 119.7469 120.22 120.9206 119.5392 119.539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 148.9703 3.2902 -72.6355 141.6843 -149.133 -0.6674 69.3191 -142.2153 -148.9753 72.6351 -3.3017 -141.6914 -0.0083 3.7605 133.253 -111.4911 -133.2669 -3.7743 111.4816 -64.75 64.7425 179.9984 149.1329 0.6679 -69.3196 142.2153 89.8676 -90.0093 -20.5972 159.5258 -159.659 20.4641 -179.2968 1.6612 0.575 -178.467 179.3013 -1.6603 -0.5705 178.4679 -0.163 -179.636 178.8722 -0.6008 0.1539 179.6286 -178.8775 0.5973 -0.2339 -179.8334 179.2365 -0.363 0.2386 179.8381 -179.2336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0134270009 PCM UFF Total charges None On-the-fly selection DiethylEther 4.240000 1.829527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498419 0.000000 2.292159 1.498421 0.000000 1.493218 1.486305 1.493220 0.000000 1.093734 2.211162 3.275770 2.206728 0.000000 1.097296 2.232882 2.639637 2.251045 1.853604 0.000000 3.275769 2.211156 1.093735 2.206734 4.159576 3.727612 0.000000 2.639642 2.232889 1.097296 2.251047 3.727617 2.514502 1.853603 0.000000 2.332591 2.309846 2.332601 1.088748 2.662075 3.197251 2.662096 3.197257 0.000000 2.919518 1.749780 2.919549 2.847393 3.082092 3.795058 3.082134 3.795089 3.150329 0.000000 3.122222 2.594206 3.943738 3.320529 2.752697 4.105985 4.255729 4.819442 3.364239 1.461997 0.000000 3.943885 2.594208 3.122222 3.320836 4.255978 4.819474 2.752676 4.105877 3.364776 1.461994 2.532711 0.000000 3.889364 2.796302 3.889713 4.230004 4.092157 4.435175 4.092743 4.435518 4.785022 1.782025 2.633433 2.633446 0.000000 4.240136 3.573161 4.854749 4.974726 4.191541 4.662465 5.264288 5.279272 5.564626 2.744522 2.970714 3.872678 1.394050 0.000000 4.854386 3.573124 4.240586 4.974892 5.263732 5.278801 4.192397 4.662811 5.564923 2.744521 3.872683 2.970749 1.394052 2.437075 0.000000 5.418224 4.766234 5.909024 6.213729 5.429863 5.660063 6.290618 6.175362 6.880554 4.038377 4.348390 5.004522 2.398800 1.393285 2.801095 0.000000 3.947380 3.613746 5.045829 4.845361 3.632805 4.427366 5.578869 5.517105 5.353712 2.871256 2.574880 4.188341 2.157459 1.091248 3.419197 2.170102 0.000000 5.908558 4.766206 5.418759 6.213861 6.289870 6.174782 5.430851 5.660543 6.880793 4.038376 5.004519 4.348419 2.398800 2.801093 1.393284 2.422939 3.892109 0.000000 5.045573 3.613681 3.947777 4.845663 5.578521 5.516675 3.633665 4.427553 5.354259 2.871257 4.188361 2.574936 2.157462 3.419198 1.091248 3.892111 4.308478 2.170102 0.000000 6.145214 5.258054 6.145754 6.744358 6.357278 6.337878 6.358210 6.338460 7.447991 4.545591 5.193727 5.193744 2.763644 2.416270 2.416271 1.395797 3.413488 1.395798 3.413489 0.000000 5.994797 5.558466 6.769750 6.952115 5.873322 6.164273 7.242000 6.989264 7.618391 4.899117 4.970435 5.968947 3.390988 2.154685 3.892706 1.091636 2.501167 3.411919 4.983694 2.161376 0.000000 6.769297 5.558425 5.995357 6.952327 7.241291 6.988645 5.874399 6.164730 7.618776 4.899116 5.968950 4.970473 3.390989 3.892705 2.154685 3.411919 4.983693 1.091637 2.501166 2.161376 4.312745 0.000000 7.135876 6.300284 7.136449 7.784709 7.347079 7.244432 7.348074 7.245059 8.517984 5.637564 6.253217 6.253234 3.855625 3.404060 3.404060 2.157470 4.315893 2.157470 4.315893 1.091981 2.486805 2.486804 0.000000 1.4447698 0.4924972 0.4836212 -10.42118 -10.42116 -10.41246 -10.38763 -10.38762 -10.38705 -10.37329 -10.37328 -8.32359 -6.27706 -6.27698 -6.27588 -1.27370 -1.16533 -1.15735 -1.03958 -0.94619 -0.91580 -0.89708 -0.88136 -0.79219 -0.78161 -0.77355 -0.73266 -0.71443 -0.67270 -0.63967 -0.63046 -0.62712 -0.62413 -0.59491 -0.59189 -0.57928 -0.56544 -0.55372 -0.54397 -0.52829 -0.52143 -0.50033 -0.48223 -0.47126 -0.47010 -0.44896 -0.44811 -0.41950 -0.40530 -0.04367 -0.01109 0.02649 0.06500 0.07759 0.09385 0.09787 0.12272 0.13312 0.13484 0.15149 0.15264 0.16863 0.17439 0.17449 0.18476 0.18556 0.20031 0.21129 0.21961 0.23638 0.26419 0.28860 0.30725 0.32009 0.34140 0.35292 0.40838 0.40971 0.42525 0.43479 0.44448 0.46196 0.46313 0.47208 0.48155 0.48671 0.50032 0.51091 0.52166 0.52642 0.53657 0.54521 0.55462 0.57902 0.59165 0.59239 0.60297 0.61562 0.63597 0.64589 0.65381 0.66037 0.67343 0.68259 0.68403 0.69324 0.69787 0.70334 0.70811 0.70906 0.71591 0.72884 0.74134 0.75643 0.76044 0.76140 0.78492 0.79693 0.81495 0.84531 0.85098 0.87121 0.87944 0.89907 0.94309 0.97070 1.00906 1.02922 1.03243 1.05762 1.10539 1.10686 1.14495 1.15317 1.17782 1.19495 1.22769 1.23158 1.25342 1.25750 1.25968 1.29150 1.29888 1.31129 1.32046 1.33560 1.34313 1.41966 1.42949 1.46338 1.49287 1.54632 1.55734 1.56626 1.59869 1.61478 1.64829 1.68473 1.70781 1.71977 1.72264 1.72355 1.73021 1.74966 1.76002 1.76730 1.77286 1.78079 1.80302 1.81234 1.83814 1.84759 1.85225 1.89859 1.90552 1.91737 1.95407 1.97146 1.97402 1.99864 2.00867 2.03297 2.05851 2.06811 2.12682 2.14136 2.16290 2.16844 2.18159 2.20554 2.24475 2.25518 2.27465 2.29060 2.30134 2.31686 2.33281 2.34826 2.36589 2.37324 2.44040 2.49071 2.54387 2.54697 2.59382 2.61044 2.62793 2.64918 2.65246 2.68792 2.68905 2.70168 2.71777 2.74555 2.75123 2.75974 2.76496 2.82886 2.83924 2.84288 2.86610 2.87848 2.90021 2.90099 2.94264 2.95204 2.99956 3.04397 3.14311 3.18429 3.22877 3.34164 3.47061 3.62856 -89.30343 -19.31146 -19.31137 -10.46160 -10.45791 -10.42163 -10.42161 -10.41082 -10.38713 -10.38711 -10.38523 -10.37357 -10.37356 -8.32370 -6.27719 -6.27715 -6.27603 -1.27273 -1.15623 -1.15236 -1.03553 -0.94146 -0.91479 -0.89405 -0.87518 -0.78620 -0.77143 -0.76674 -0.72512 -0.71234 -0.67066 -0.63105 -0.62727 -0.62274 -0.61463 -0.59349 -0.59025 -0.57898 -0.55346 -0.55086 -0.53080 -0.52533 -0.51910 -0.49906 -0.47924 -0.46536 -0.44827 -0.44114 -0.40399 -0.39866 -0.24490 -0.02999 -0.00546 0.04957 0.07160 0.07818 0.09686 0.10077 0.12488 0.13505 0.13598 0.15364 0.15486 0.17367 0.17613 0.17815 0.18649 0.19029 0.20228 0.21185 0.22362 0.23993 0.26717 0.29130 0.30802 0.32231 0.34327 0.35701 0.41132 0.41204 0.43052 0.43484 0.44736 0.46389 0.46874 0.47657 0.48156 0.49073 0.50645 0.51320 0.52795 0.52797 0.54447 0.55524 0.55659 0.58055 0.59478 0.59811 0.60721 0.62218 0.63746 0.64767 0.65747 0.66204 0.67533 0.68392 0.68618 0.69706 0.69996 0.70515 0.70908 0.71144 0.71901 0.73176 0.74416 0.75787 0.76166 0.76364 0.78641 0.79951 0.81753 0.84605 0.85246 0.87324 0.88060 0.90177 0.94764 0.97157 1.01020 1.03041 1.03324 1.06085 1.10677 1.10866 1.14672 1.15471 1.17857 1.19751 1.23011 1.23489 1.25631 1.25859 1.26311 1.29265 1.30067 1.31327 1.32292 1.33708 1.34472 1.43285 1.43302 1.46750 1.49649 1.55472 1.55898 1.57066 1.60378 1.61693 1.65140 1.69168 1.70875 1.72228 1.72514 1.72559 1.73395 1.75716 1.76548 1.77070 1.77355 1.78460 1.80811 1.81334 1.83941 1.85102 1.85411 1.90372 1.90957 1.92128 1.95551 1.97398 1.97660 1.99964 2.00909 2.04657 2.06622 2.07187 2.12735 2.15005 2.16378 2.17522 2.18886 2.20933 2.24719 2.26350 2.27885 2.29536 2.30761 2.32010 2.33422 2.35465 2.36767 2.37650 2.44960 2.49915 2.54719 2.55371 2.59698 2.61195 2.63185 2.65218 2.65548 2.69017 2.69057 2.70606 2.71920 2.75183 2.75208 2.76713 2.76783 2.83195 2.84146 2.84501 2.87006 2.87961 2.90199 2.90330 2.94583 2.95437 3.00025 3.04536 3.14352 3.18830 3.22998 3.34245 3.47119 3.62957 1.5856 -0.0038 -7.4427 7.6097 -30.4791 -69.6747 -79.2153 -0.0073 -7.0259 -0.0022 29.3106 -9.8850 -19.4256 -0.0073 -7.0259 -0.0022 -1.8490 -0.0013 -18.3751 -6.0866 -0.0114 -38.9829 17.7639 0.0072 -16.0706 0.0109 -1686.5680 -483.5039 -439.2434 0.0989 79.4139 0.0742 -0.0192 -51.6242 0.0272 -387.3087 -424.2003 -174.8651 -0.0409 -15.7912 0.0232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491277 0.000000 2.267576 1.491268 0.000000 1.480449 1.676449 1.480453 0.000000 1.094371 2.242328 3.256011 2.234680 0.000000 1.106100 2.168846 2.630354 2.184260 1.850483 0.000000 3.256037 2.242328 1.094376 2.234735 4.147178 3.720273 0.000000 2.630365 2.168860 1.106121 2.184275 3.720276 2.511630 1.850470 0.000000 2.297093 2.476300 2.297107 1.094757 2.660136 3.139463 2.660231 3.139488 0.000000 2.940807 1.816814 2.940980 3.079839 3.123586 3.793855 3.123899 3.794027 3.373376 0.000000 3.052851 2.598472 3.883483 3.456984 2.706219 4.022106 4.226242 4.749651 3.511524 1.452071 0.000000 3.883405 2.598588 3.053327 3.457059 4.225882 4.749688 2.706916 4.022684 3.511444 1.452063 2.540062 0.000000 3.874057 2.749943 3.874093 4.377852 4.109433 4.376272 4.109478 4.376329 4.932576 1.755387 2.648909 2.648931 0.000000 4.216664 3.509801 4.831799 5.098205 4.201262 4.583152 5.275423 5.212539 5.693095 2.719664 2.985963 3.892431 1.399051 0.000000 4.833446 3.511369 4.218571 5.099671 5.276600 5.214713 4.202720 4.585687 5.694042 2.719689 3.892081 2.985596 1.399038 2.454580 0.000000 5.383366 4.674694 5.872993 6.308572 5.431324 5.559679 6.291161 6.083981 6.987514 4.006199 4.365828 5.023456 2.393571 1.390487 2.810677 0.000000 3.940254 3.580231 5.034182 4.980245 3.655629 4.368104 5.596295 5.473074 5.491375 2.860278 2.591436 4.208621 2.167795 1.090933 3.437542 2.167259 0.000000 5.874423 4.675898 5.384844 6.309784 6.292263 6.085930 5.432373 5.561759 6.988306 4.006217 5.023160 4.365592 2.393561 2.810669 1.390490 2.430731 3.901321 0.000000 5.036911 3.582911 3.943859 4.982859 5.598152 5.476680 3.658662 4.372784 5.493074 2.860292 4.208042 2.590636 2.167762 3.437529 1.090930 3.901326 4.329262 2.167279 0.000000 6.102127 5.151832 6.102068 6.826540 6.352140 6.230364 6.351995 6.230315 7.544615 4.506109 5.208423 5.208473 2.750771 2.414367 2.414372 1.396950 3.411680 1.396948 3.411694 0.000000 5.963465 5.469006 6.734103 7.039605 5.877757 6.063632 7.241807 6.899727 7.720315 4.870846 4.991047 5.989398 3.387589 2.151456 3.901493 1.090895 2.497598 3.417599 4.992116 2.162309 0.000000 6.736322 5.470850 5.965873 7.041552 7.243477 6.902798 5.879549 6.067053 7.721600 4.870873 5.988973 4.990656 3.387578 3.901484 2.151458 3.417597 4.992110 1.090895 2.497629 2.162305 4.315544 0.000000 7.089290 6.186456 7.089210 7.854319 7.338958 7.129206 7.338769 7.129131 8.605461 5.597708 6.269090 6.269143 3.842372 3.399996 3.399999 2.155617 4.311377 2.155613 4.311393 1.091601 2.484222 2.484213 0.000000 1.4309843 0.4913067 0.4836503 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= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 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= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 1 0.7633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H H H H S O O C C C C H C H C H H H 13 13 13 13 1 1 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 -0.02763 0.10149 -0.02763 0.07794 0.00238 0.02698 0.00238 0.02698 -0.00548 -0.01695 0.00428 0.00427 0.01068 0.00304 0.00304 -0.00963 -0.00077 -0.00964 -0.00077 0.02532 0.00015 0.00015 -0.00230 -31.06003 114.09596 -31.06058 87.61509 10.64995 120.59425 10.65112 120.60138 -24.51441 -5.82153 -2.59607 -2.58965 12.00665 3.41323 3.41484 -10.83130 -3.42600 -10.83258 -3.42656 28.46009 0.67798 0.67830 -10.28685 -11.08299 40.71228 -11.08319 31.26324 3.80017 43.03103 3.80058 43.03357 -8.74735 -2.07727 -0.92634 -0.92405 4.28427 1.21793 1.21850 -3.86488 -1.22248 -3.86533 -1.22268 10.15527 0.24192 0.24203 -3.67060 -10.36051 38.05832 -10.36069 29.22525 3.55244 40.22591 3.55283 40.22829 -8.17713 -1.94185 -0.86596 -0.86381 4.00499 1.13853 1.13907 -3.61293 -1.14279 -3.61336 -1.14298 9.49326 0.22615 0.22626 -3.43132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.060876 0.136114 -0.060876 0.124662 -0.005223 -0.008071 -0.005222 -0.008071 0.013058 -0.000566 0.091031 0.090910 -0.037235 -0.022007 -0.022009 0.003341 -0.002346 0.003345 -0.002346 -0.053026 -0.000610 -0.000609 0.011872 0.013045 -0.212266 0.013011 -0.215101 0.010669 -0.002732 0.010668 -0.002736 -0.028589 0.016953 -0.052054 -0.051921 -0.083101 -0.024964 -0.024967 0.008239 0.005754 0.008242 0.005755 -0.090144 0.002890 0.002890 -0.011801 0.047831 0.076153 0.047865 0.090439 -0.005446 0.010803 -0.005446 0.010807 0.015530 -0.016387 -0.038976 -0.038989 0.120336 0.046971 0.046976 -0.011581 -0.003408 -0.011587 -0.003410 0.143171 -0.002280 -0.002281 -0.000072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.001212 -0.000061 0.001265 -0.000191 -0.000668 -0.000420 0.000679 0.000424 -0.000012 0.000007 0.031971 -0.032052 -0.000047 0.002145 -0.002165 -0.000973 -0.001404 0.000983 0.001406 -0.000038 -0.000047 0.000048 -0.000001 -0.002342 0.316873 -0.002367 -0.321716 -0.000116 0.000351 -0.000116 0.000348 0.019783 0.011043 -0.033377 -0.033174 -0.109131 -0.022872 -0.022877 0.011221 -0.001429 0.011222 -0.001430 -0.085403 0.000307 0.000307 0.005035 0.036826 -0.000056 -0.036810 0.000181 0.000435 0.003384 -0.000441 -0.003379 0.000001 -0.000012 -0.008247 0.008250 0.000089 -0.000250 0.000314 -0.000656 -0.001050 0.000639 0.001043 0.000101 -0.000364 0.000360 0.000004 0.9998 0.0068 0.0192 0.0045 0.8448 -0.5351 -0.0199 0.5351 0.8446 -0.0609 -0.0103 0.0712 -8.176 -1.38 9.557 -2.917 -0.493 3.41 -2.727 -0.46 3.188 1 C 13 -9.0E-4 1.0 0.0012 -0.673 -0.0015 0.7397 0.7397 -1.0E-4 0.673 -0.2123 -0.2122 0.4244 -28.484 -28.469 56.953 -10.164 -10.158 20.322 -9.501 -9.496 18.998 2 C 13 0.9998 -0.0076 0.0192 -0.0039 0.845 0.5347 -0.0203 -0.5347 0.8448 -0.0609 -0.0103 0.0712 -8.176 -1.381 9.557 -2.918 -0.493 3.41 -2.727 -0.461 3.188 3 C 13 2.0E-4 1.0 -4.0E-4 0.6881 2.0E-4 0.7256 0.7256 -4.0E-4 -0.6881 -0.2151 -0.2146 0.4297 -28.865 -28.8 57.665 -10.3 -10.277 20.576 -9.628 -9.607 19.235 4 C 13 0.3701 -0.0097 0.929 0.9281 0.0491 -0.3692 -0.0421 0.9987 0.0272 -0.0055 -0.0052 0.0107 -2.933 -2.781 5.714 -1.046 -0.992 2.039 -0.978 -0.928 1.906 5 H 1 0.9943 0.1002 -0.0363 -0.1058 0.9682 -0.2268 0.0125 0.2294 0.9733 -0.0081 -0.0035 0.0116 -4.336 -1.856 6.192 -1.547 -0.662 2.209 -1.446 -0.619 2.065 6 H 1 0.3692 0.0099 0.9293 0.9284 -0.05 -0.3683 0.0428 0.9987 -0.0276 -0.0055 -0.0052 0.0107 -2.933 -2.781 5.714 -1.046 -0.992 2.039 -0.978 -0.928 1.906 7 H 1 0.9942 -0.1009 -0.0363 0.1066 0.9682 0.2264 0.0123 -0.229 0.9734 -0.0081 -0.0035 0.0116 -4.336 -1.856 6.192 -1.547 -0.662 2.21 -1.446 -0.619 2.066 8 H 1 4.0E-4 1.0 -2.0E-4 0.7288 -4.0E-4 -0.6847 0.6847 -1.0E-4 0.7288 -0.0286 -0.0055 0.0341 -15.254 -2.949 18.203 -5.443 -1.052 6.495 -5.088 -0.984 6.072 9 H 1 -0.457 3.0E-4 0.8895 0.8895 -0.0 0.457 2.0E-4 1.0 -3.0E-4 -0.0221 0.0051 0.017 -0.904 0.209 0.695 -0.323 0.075 0.248 -0.302 0.07 0.232 10 S 33 -0.1888 0.978 0.0882 0.2436 -0.0403 0.969 0.9513 0.2045 -0.2307 -0.059 -0.047 0.106 4.267 3.403 -7.67 1.523 1.214 -2.737 1.423 1.135 -2.558 11 O 17 0.1893 0.9778 -0.0897 0.243 0.0419 0.9691 0.9514 -0.2053 -0.2296 -0.0589 -0.0469 0.1058 4.261 3.397 -7.658 1.52 1.212 -2.733 1.421 1.133 -2.554 12 O 17 0.8903 2.0E-4 0.4553 0.0 1.0 -4.0E-4 -0.4553 4.0E-4 0.8903 -0.093 -0.0831 0.1761 -12.486 -11.151 23.637 -4.455 -3.979 8.434 -4.165 -3.72 7.885 13 C 13 0.8849 -0.3848 0.2626 0.3655 0.923 0.1208 -0.2889 -0.0109 0.9573 -0.0297 -0.0241 0.0539 -3.989 -3.24 7.23 -1.423 -1.156 2.58 -1.331 -1.081 2.412 14 C 13 0.885 0.3847 0.2623 -0.3652 0.923 -0.1215 -0.2889 0.0117 0.9573 -0.0297 -0.0242 0.0539 -3.99 -3.241 7.231 -1.424 -1.156 2.58 -1.331 -1.081 2.412 15 C 13 -0.4722 0.0046 0.8815 0.472 0.8458 0.2485 0.7444 -0.5334 0.4016 -0.0176 0.0075 0.0101 -2.361 1.007 1.354 -0.842 0.359 0.483 -0.788 0.336 0.452 16 C 13 0.5851 0.1589 0.7952 0.797 0.0685 -0.6001 -0.1499 0.9849 -0.0866 -0.0047 -0.0014 0.0061 -2.491 -0.742 3.233 -0.889 -0.265 1.154 -0.831 -0.248 1.078 17 H 1 -0.4721 -0.0038 0.8815 -0.472 0.8457 -0.2491 0.7446 0.5336 0.4011 -0.0176 0.0075 0.0101 -2.362 1.007 1.355 -0.843 0.359 0.483 -0.788 0.336 0.452 18 C 13 0.5852 -0.1585 0.7953 0.7969 -0.0691 -0.6001 0.1501 0.9849 0.0858 -0.0047 -0.0014 0.0061 -2.492 -0.742 3.234 -0.889 -0.265 1.154 -0.831 -0.248 1.079 19 H 1 1.0E-4 1.0 -4.0E-4 0.9365 0.0 0.3506 -0.3506 4.0E-4 0.9365 -0.0901 -0.085 0.1751 -12.097 -11.405 23.502 -4.316 -4.07 8.386 -4.035 -3.804 7.839 20 C 13 -0.1707 0.0666 0.9831 0.9851 0.0312 0.169 -0.0194 0.9973 -0.071 -0.0024 -6.0E-4 0.0029 -1.258 -0.298 1.556 -0.449 -0.106 0.555 -0.42 -0.099 0.519 21 H 1 -0.1707 -0.0658 0.9831 0.9851 -0.0314 0.169 0.0197 0.9973 0.0702 -0.0024 -6.0E-4 0.0029 -1.258 -0.298 1.556 -0.449 -0.106 0.555 -0.42 -0.099 0.519 22 H 1 6.23812448e-01 -1.50165738e-03 -2.92819196e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 1 1 1 1 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 0.002192535 0.002224322 0.027279172 -0.054294964 0.000009784 -0.028615945 0.002196081 -0.002222265 0.027285944 0.048226866 -0.000023791 -0.026690475 0.000169086 -0.000654470 -0.001164317 -0.000407791 0.005905152 -0.002787352 0.000167729 0.000656037 -0.001166480 -0.000408237 -0.005906657 -0.002788507 0.000969157 -0.000000314 0.002229250 -0.017602233 0.000024139 0.031398599 0.002440649 0.006138787 -0.009630823 0.002436251 -0.006150276 -0.009625753 0.019901919 -0.000002451 -0.002109087 -0.011011360 -0.014175428 -0.005395867 -0.011007431 0.014175999 -0.005405925 0.009446443 -0.008825874 0.004322461 -0.000555123 -0.000192582 -0.000420664 0.009447389 0.008827043 0.004316030 -0.000555543 0.000192254 -0.000421587 -0.003174261 0.000000791 -0.001075684 0.000481641 0.000504980 0.000381684 0.000482365 -0.000504885 0.000381500 0.000458833 -0.000000297 -0.000296175 0.054294964 0.012890601 (Enter /home/kwy/g16/l716.exe) 0.7618 0.7625 0.7631 0.7631 0.7632 0.7632 0.7632 open 1 1 1 -934.614949252192 -934.614950774447 -0.000001522255 -934.614950882905 -0.000000108458 -934.614950906084 -0.000000023179 -934.614950912495 -0.000000006411 -934.614950913419 -0.000000000924 -934.614950914070 -0.000000000651 -934.614950914380 -0.000000000310 -934.614950914516 -0.000000000136 -934.614950914547 -0.000000000031 -934.614950914549 -0.000000000002 -934.614950915 11 0.7632 9.282874240504e+02 -3.990474379940e+03 1.219935353662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265179320 LenY= 40265116878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7632 (Enter /home/kwy/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H H H H S O O C C C C H C H C H H H 13 13 13 13 1 1 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 -0.04411 0.20498 -0.04412 0.17819 0.00592 0.04110 0.00592 0.04111 -0.00592 -0.01246 0.00386 0.00386 -0.00432 0.00202 0.00201 -0.00250 -0.00023 -0.00250 -0.00023 0.00375 0.00009 0.00009 -0.00032 -49.59230 230.43145 -49.59400 200.31468 26.46231 183.72606 26.46286 183.73762 -26.44802 -4.28122 -2.33979 -2.34081 -4.85152 2.26961 2.26006 -2.81172 -1.03230 -2.80684 -1.02989 4.22095 0.39405 0.39251 -1.41998 -17.69577 82.22367 -17.69637 71.47726 9.44241 65.55803 9.44261 65.56215 -9.43731 -1.52765 -0.83489 -0.83526 -1.73114 0.80985 0.80645 -1.00329 -0.36835 -1.00155 -0.36749 1.50614 0.14061 0.14006 -0.50669 -16.54221 76.86366 -16.54278 66.81778 8.82688 61.28442 8.82706 61.28827 -8.82211 -1.42806 -0.78047 -0.78081 -1.61829 0.75706 0.75387 -0.93789 -0.34434 -0.93626 -0.34354 1.40796 0.13144 0.13093 -0.47366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.072017 0.054110 -0.072013 -0.013727 -0.005366 -0.009158 -0.005365 -0.009157 0.020961 -0.008926 0.035440 0.035321 -0.001218 -0.002417 -0.002421 0.003910 0.000914 0.003896 0.000910 -0.005158 0.001071 0.001067 0.002352 0.014995 -0.275360 0.014913 -0.241430 0.011453 -0.001862 0.011455 -0.001885 -0.034151 0.015125 -0.018372 -0.018308 -0.008530 -0.008997 -0.008975 0.003096 0.000726 0.003087 0.000727 -0.012950 -0.000256 -0.000253 -0.002032 0.057022 0.221250 0.057100 0.255157 -0.006088 0.011020 -0.006089 0.011043 0.013191 -0.006199 -0.017068 -0.017013 0.009748 0.011415 0.011395 -0.007006 -0.001640 -0.006983 -0.001637 0.018107 -0.000815 -0.000814 -0.000321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.000756 0.000334 -0.000714 -0.000358 -0.000743 -0.000484 0.000748 0.000489 0.000010 0.000023 0.054604 -0.054607 -0.000002 0.001929 -0.001921 0.000463 0.001638 -0.000468 -0.001636 0.000007 0.000322 -0.000323 0.000001 0.006992 0.423431 0.006985 -0.355352 -0.000019 0.001202 -0.000020 0.001198 0.022563 0.030766 -0.049704 -0.049700 -0.018882 -0.009728 -0.009692 0.003926 -0.001322 0.003917 -0.001319 -0.012004 0.000062 0.000061 0.000663 0.022132 0.000388 -0.022056 0.000508 -0.000526 0.005975 0.000494 -0.005952 0.000038 -0.000020 -0.036550 0.036613 0.000004 -0.001507 0.001488 -0.000218 -0.001196 0.000229 0.001194 -0.000019 -0.000156 0.000156 -0.000001 0.9985 0.0052 -0.0548 -0.0264 0.9197 -0.3918 0.0484 0.3927 0.9184 -0.0724 0.0055 0.0669 -9.715 0.744 8.971 -3.467 0.265 3.201 -3.241 0.248 2.992 1 C 13 0.7725 -6.0E-4 -0.635 1.0E-4 1.0 -9.0E-4 0.635 6.0E-4 0.7725 -0.2939 -0.2754 0.5693 -39.441 -36.951 76.392 -14.074 -13.185 27.258 -13.156 -12.325 25.482 2 C 13 0.9985 -0.0057 -0.0548 0.0267 0.9204 0.3901 0.0482 -0.391 0.9191 -0.0724 0.0055 0.0668 -9.714 0.744 8.971 -3.466 0.265 3.201 -3.24 0.248 2.992 3 C 13 0.8228 3.0E-4 0.5684 2.0E-4 1.0 -9.0E-4 -0.5684 8.0E-4 0.8228 -0.2592 -0.2414 0.5006 -34.785 -32.398 67.182 -12.412 -11.56 23.972 -11.603 -10.807 22.41 4 C 13 0.0578 0.0323 0.9978 0.9974 0.0421 -0.0592 -0.0439 0.9986 -0.0298 -0.0061 -0.0054 0.0115 -3.258 -2.879 6.137 -1.162 -1.027 2.19 -1.087 -0.96 2.047 5 H 1 0.9845 0.1436 -0.1002 -0.1701 0.9207 -0.3514 0.0418 0.363 0.9309 -0.0094 -0.0041 0.0134 -4.989 -2.163 7.152 -1.78 -0.772 2.552 -1.664 -0.721 2.386 6 H 1 0.0576 -0.0305 0.9979 0.9974 -0.0426 -0.0589 0.0443 0.9986 0.028 -0.0061 -0.0054 0.0115 -3.258 -2.879 6.137 -1.162 -1.027 2.19 -1.087 -0.96 2.047 7 H 1 0.9845 -0.1441 -0.0999 0.1703 0.9213 0.3497 0.0416 -0.3613 0.9315 -0.0094 -0.0041 0.0134 -4.989 -2.163 7.152 -1.78 -0.772 2.552 -1.664 -0.722 2.386 8 H 1 2.0E-4 1.0 -9.0E-4 -0.6443 8.0E-4 0.7647 0.7647 4.0E-4 0.6443 -0.0342 -0.0058 0.04 -18.222 -3.105 21.327 -6.502 -1.108 7.61 -6.078 -1.036 7.114 9 H 1 0.7226 -6.0E-4 -0.6913 3.0E-4 1.0 -5.0E-4 0.6913 2.0E-4 0.7226 -0.0384 0.0151 0.0232 -1.573 0.62 0.953 -0.561 0.221 0.34 -0.525 0.207 0.318 10 S 33 -0.2255 0.8336 0.5043 0.627 -0.2721 0.73 0.7457 0.4808 -0.4613 -0.0553 -0.0461 0.1014 3.998 3.338 -7.336 1.427 1.191 -2.618 1.334 1.113 -2.447 11 O 17 0.2253 0.8332 -0.5049 0.6277 0.2723 0.7293 0.7452 -0.4812 -0.4617 -0.0553 -0.0461 0.1014 3.998 3.337 -7.335 1.427 1.191 -2.617 1.334 1.113 -2.447 12 O 17 0.7996 -1.0E-4 0.6005 2.0E-4 1.0 -0.0 -0.6005 1.0E-4 0.7996 -0.0154 -0.0085 0.0239 -2.066 -1.145 3.211 -0.737 -0.408 1.146 -0.689 -0.382 1.071 13 C 13 -0.4062 0.9055 -0.1228 0.7895 0.4154 0.4518 -0.4601 -0.0866 0.8836 -0.0097 -0.007 0.0166 -1.296 -0.935 2.231 -0.462 -0.334 0.796 -0.432 -0.312 0.744 14 C 13 0.4069 0.9051 0.1235 0.7894 -0.4164 0.451 -0.4596 0.086 0.884 -0.0096 -0.0069 0.0166 -1.293 -0.932 2.225 -0.461 -0.333 0.794 -0.431 -0.311 0.742 15 C 13 -0.3074 0.0307 0.9511 -0.1548 0.9845 -0.0819 0.9389 0.1724 0.2979 -0.0083 0.003 0.0052 -1.111 0.408 0.703 -0.397 0.146 0.251 -0.371 0.136 0.235 16 C 13 0.2707 0.2231 0.9364 -0.678 0.7347 0.0209 0.6834 0.6406 -0.3502 -0.0023 -8.0E-4 0.0031 -1.231 -0.437 1.669 -0.439 -0.156 0.595 -0.411 -0.146 0.557 17 H 1 -0.3077 -0.0319 0.9509 0.1555 0.9843 0.0833 0.9387 -0.1735 0.2979 -0.0083 0.003 0.0052 -1.108 0.407 0.701 -0.395 0.145 0.25 -0.37 0.136 0.234 18 C 13 0.2709 -0.2227 0.9365 0.6783 0.7345 -0.0216 0.683 -0.6411 -0.3501 -0.0023 -8.0E-4 0.0031 -1.229 -0.437 1.665 -0.438 -0.156 0.594 -0.41 -0.146 0.556 19 H 1 0.0 1.0 6.0E-4 0.9208 -3.0E-4 0.3899 -0.3899 -6.0E-4 0.9208 -0.0129 -0.0102 0.0232 -1.738 -1.374 3.112 -0.62 -0.49 1.11 -0.58 -0.458 1.038 20 C 13 -0.0777 0.2848 0.9554 -0.2092 0.9323 -0.2949 0.9748 0.2228 0.0129 -9.0E-4 -3.0E-4 0.0011 -0.462 -0.149 0.611 -0.165 -0.053 0.218 -0.154 -0.05 0.204 21 H 1 -0.0777 -0.2847 0.9555 0.2105 0.9321 0.2949 0.9745 -0.2241 0.0124 -9.0E-4 -3.0E-4 0.0011 -0.462 -0.148 0.609 -0.165 -0.053 0.217 -0.154 -0.049 0.203 22 H 1 PT10484S 2023-11-12T22:04:34.000 -10.43069 -10.43068 -10.39060 -10.37324 -10.37322 -10.36230 -10.35744 -10.35744 -8.32508 -6.27889 -6.27850 -6.27682 -1.28015 -1.16680 -1.15526 -1.02198 -0.93503 -0.90326 -0.90180 -0.86931 -0.79919 -0.78169 -0.75730 -0.73150 -0.70821 -0.67045 -0.63608 -0.63015 -0.62212 -0.61680 -0.59237 -0.59136 -0.58158 -0.57172 -0.56819 -0.56737 -0.52558 -0.50747 -0.48706 -0.48664 -0.47623 -0.45713 -0.45711 -0.44038 -0.39805 -0.39199 -0.06251 -0.01446 0.00300 0.05514 0.08565 0.08975 0.10045 0.11546 0.13518 0.13736 0.14609 0.15781 0.16296 0.17374 0.17554 0.18161 0.18511 0.19041 0.21322 0.21369 0.23581 0.25778 0.29495 0.31880 0.33186 0.34540 0.35501 0.39769 0.40465 0.42142 0.43770 0.44212 0.46211 0.47056 0.47360 0.48173 0.48345 0.49272 0.50457 0.52281 0.53342 0.53349 0.55178 0.56153 0.58714 0.59212 0.59879 0.60036 0.62452 0.63285 0.64230 0.64780 0.67055 0.67505 0.68555 0.68584 0.68777 0.69310 0.69787 0.70797 0.71597 0.72393 0.73306 0.73602 0.75788 0.76555 0.76776 0.78761 0.79014 0.82222 0.84171 0.85119 0.86348 0.88486 0.90588 0.93652 0.97783 1.01239 1.03118 1.03225 1.04914 1.10060 1.11821 1.13378 1.13937 1.16669 1.17111 1.21830 1.22822 1.25739 1.26374 1.27367 1.28623 1.29225 1.31987 1.33471 1.33943 1.34106 1.38594 1.42242 1.43127 1.47141 1.53730 1.56123 1.57754 1.58333 1.60127 1.65653 1.68167 1.71074 1.72152 1.73685 1.73888 1.74458 1.75743 1.78086 1.78123 1.78227 1.79896 1.80709 1.81927 1.82017 1.85006 1.85704 1.87556 1.90128 1.92357 1.93025 1.95172 1.97471 1.98894 2.00840 2.01045 2.02254 2.05898 2.10353 2.12148 2.13645 2.16863 2.18870 2.18977 2.25401 2.27526 2.28699 2.29992 2.32060 2.33340 2.34582 2.37847 2.38364 2.39777 2.39781 2.46454 2.55261 2.56083 2.58940 2.61169 2.62090 2.64533 2.64715 2.66639 2.67903 2.68922 2.71189 2.71338 2.75593 2.75864 2.77176 2.77332 2.81800 2.84545 2.85333 2.85821 2.89237 2.90627 2.91399 2.94535 2.99370 3.05997 3.16240 3.18539 3.24458 3.35304 3.47978 3.64540 -89.30458 -19.31579 -19.31574 -10.47795 -10.47777 -10.43166 -10.43166 -10.39053 -10.37307 -10.37305 -10.36204 -10.35755 -10.35754 -8.32518 -6.27913 -6.27860 -6.27693 -1.27903 -1.16560 -1.14201 -1.02145 -0.93360 -0.90182 -0.90020 -0.86131 -0.78528 -0.77051 -0.75705 -0.72433 -0.70677 -0.66801 -0.62392 -0.62168 -0.61951 -0.60977 -0.59028 -0.58141 -0.57470 -0.56874 -0.56697 -0.56406 -0.52331 -0.50661 -0.48641 -0.48307 -0.47268 -0.45621 -0.44306 -0.40032 -0.39152 -0.19453 -0.03724 0.00373 0.01065 0.06261 0.08625 0.09051 0.10335 0.11792 0.13713 0.13851 0.14933 0.15931 0.16996 0.17572 0.17722 0.18562 0.18783 0.19148 0.21426 0.21434 0.24019 0.26292 0.29548 0.31890 0.33321 0.34655 0.35942 0.40011 0.40775 0.42811 0.44213 0.44229 0.46223 0.47327 0.47794 0.48337 0.49312 0.50098 0.50984 0.52525 0.53440 0.53690 0.56226 0.56366 0.58840 0.59986 0.60407 0.60412 0.62661 0.63437 0.64668 0.65107 0.67199 0.67567 0.68701 0.68884 0.69010 0.69625 0.69988 0.70927 0.71612 0.72498 0.73440 0.74154 0.75936 0.76627 0.76830 0.78791 0.79085 0.82368 0.84271 0.85293 0.86565 0.88559 0.90825 0.93941 0.97838 1.01445 1.03260 1.03332 1.05159 1.10238 1.11922 1.13579 1.14105 1.16974 1.17198 1.21981 1.23103 1.25872 1.26432 1.27417 1.28664 1.29370 1.32087 1.33501 1.34007 1.34244 1.39473 1.43400 1.43636 1.48012 1.54442 1.56628 1.58105 1.58812 1.60432 1.66088 1.68954 1.71321 1.72642 1.73871 1.74179 1.74819 1.76718 1.78234 1.78239 1.78364 1.80124 1.81741 1.82488 1.82502 1.85151 1.85797 1.87650 1.90857 1.92522 1.93091 1.95573 1.97528 1.98931 2.01062 2.02140 2.02262 2.07563 2.10864 2.13668 2.13780 2.17109 2.19017 2.19572 2.25785 2.27900 2.28834 2.31212 2.32131 2.33397 2.34619 2.38327 2.38416 2.40604 2.40639 2.47924 2.55835 2.56253 2.59622 2.62201 2.62371 2.64670 2.64849 2.66690 2.68067 2.69038 2.71408 2.71489 2.75946 2.76010 2.77189 2.77496 2.82101 2.85025 2.85475 2.86050 2.89253 2.91091 2.91431 2.94682 2.99445 3.06019 3.16248 3.19052 3.24473 3.35393 3.48054 3.64552 2.18224553e+00 -2.36750743e-03 -3.01357508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5467 -0.0060 -7.6597 9.4572 -31.5546 -69.9044 -78.4424 -0.0196 -9.7791 0.0077 28.4125 -9.9373 -18.4752 -0.0196 -9.7791 0.0077 53.3995 -0.0437 -18.1638 -0.0296 -0.0191 -42.7365 21.7021 -0.0012 -16.2090 -0.0111 -1699.3335 -486.0219 -444.3798 0.1057 41.6675 0.1371 -0.0951 -55.4325 -0.0782 -391.3710 -428.8561 -176.4574 -0.0171 -17.8972 0.0898 0 -934.6149509 0.763162 0. 0.75009 9.013E-9 2.183E-5 21.1240021,-7.3881343,-13.7358678,-0.0145851,-7.2705085,0.0057279 C01 [X(C10H10O2S1)] 2.1922666 -0.0024659 -3.0366808 -0.000010020 -0.000035551 -0.000017292 -0.000000555 -0.000001763 -0.000067150 -0.000012272 0.000032850 -0.000020051 0.000035139 0.000002800 0.000050529 0.000002130 0.000010912 0.000022730 0.000009921 0.000006339 0.000007831 0.000003368 -0.000009892 0.000018538 0.000008302 -0.000008159 0.000004539 0.000005504 0.000000161 0.000007765 0.000020036 -0.000004870 0.000116678 -0.000022987 0.000038148 -0.000018741 -0.000018579 -0.000034335 -0.000017236 -0.000016267 0.000003978 -0.000011672 -0.000005180 0.000009440 -0.000006460 -0.000005876 -0.000009707 -0.000005725 -0.000002399 0.000001026 -0.000012242 0.000000148 -0.000000318 0.000000558 -0.000002885 -0.000001298 -0.000013510 0.000000908 0.000000446 -0.000001681 0.000005863 0.000000067 -0.000003804 0.000001265 -0.000001574 -0.000008957 0.000001251 0.000001450 -0.000010465 0.000003188 -0.000000149 -0.000014180 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 1 1 1 1 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "BCB_rad_cation.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4913 1.4804 1.0944 1.1061 1.4913 1.6764 1.8168 1.4805 1.0944 1.1061 1.0948 1.4521 1.4521 1.7554 1.3991 1.399 1.3905 1.0909 1.3905 1.0909 1.3969 1.0909 1.3969 1.0909 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 119.4838 112.3883 119.6791 114.4551 114.4798 98.9782 125.2012 125.2149 123.6348 119.4842 112.3888 119.6834 114.4547 114.4765 99.9635 125.5887 125.3382 125.5899 104.7431 104.7502 100.661 122.004 110.9988 111.0006 118.6881 118.6907 122.621 118.197 120.5562 121.2397 118.1968 120.5543 121.2417 120.0307 119.747 120.2202 120.031 119.7469 120.22 120.9206 119.5392 119.539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 148.9703 3.2902 -72.6355 141.6843 -149.133 -0.6674 69.3191 -142.2153 -148.9753 72.6351 -3.3017 -141.6914 -0.0083 3.7605 133.253 -111.4911 -133.2669 -3.7743 111.4816 -64.75 64.7425 179.9984 149.1329 0.6679 -69.3196 142.2153 89.8676 -90.0093 -20.5972 159.5258 -159.659 20.4641 -179.2968 1.6612 0.575 -178.467 179.3013 -1.6603 -0.5705 178.4679 -0.163 -179.636 178.8722 -0.6008 0.1539 179.6286 -178.8775 0.5973 -0.2339 -179.8334 179.2365 -0.363 0.2386 179.8381 -179.2336 0.3659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00314 0.00054 0.00968 0.01172 0.01579 0.01786 0.01808 0.02096 0.02405 0.02569 0.02673 0.02786 0.02941 0.02963 0.03056 0.03106 0.03642 0.03870 0.04095 0.05191 0.05251 0.05801 0.08644 0.09478 0.09845 0.10983 0.11313 0.11618 0.12326 0.12406 0.12860 0.13825 0.14578 0.15759 0.17016 0.17243 0.18085 0.18485 0.18927 0.19439 0.19821 0.21994 0.25766 0.27148 0.29552 0.32818 0.32851 0.35008 0.36312 0.36401 0.36716 0.36727 0.36831 0.36946 0.37046 0.37111 0.42695 0.43709 0.48530 0.48574 0.52980 0.68384 0.68555 Angle between quadratic step and forces= 71.24 degrees. 1 2 0.00088666 0.00000040 0.00000032 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.81811 2.79764 2.06806 2.09023 2.81809 3.16803 3.43328 2.79765 2.06807 2.09027 2.06879 2.74402 2.74400 3.31720 2.64382 2.64380 2.62764 2.06157 2.62765 2.06156 2.63985 2.06149 2.63985 2.06149 2.06283 2.08539 1.96155 2.08879 1.99762 1.99805 1.72749 2.18517 2.18541 2.15783 2.08539 1.96155 2.08887 1.99761 1.99799 1.74469 2.19194 2.18756 2.19196 1.82811 1.82824 1.75687 2.12937 1.93729 1.93733 2.07150 2.07154 2.14014 2.06293 2.10410 2.11603 2.06292 2.10407 2.11607 2.09493 2.08998 2.09824 2.09494 2.08998 2.09823 2.11046 2.08635 2.08635 2.60002 0.05742 -1.26773 2.47286 -2.60286 -0.01165 1.20985 -2.48213 -2.60011 1.26772 -0.05763 -2.47298 -0.00014 0.06563 2.32570 -1.94589 -2.32595 -0.06587 1.94572 -1.13010 1.12997 3.14156 2.60286 0.01166 -1.20986 2.48213 1.56849 -1.57096 -0.35949 2.78425 -2.78657 0.35717 -3.12932 0.02899 0.01004 -3.11484 3.12940 -0.02898 -0.00996 3.11485 -0.00284 -3.13524 3.12191 -0.01049 0.00269 3.13511 -3.12200 0.01042 -0.00408 -3.13869 3.12827 -0.00634 0.00416 3.13877 -3.12822 0.00639 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00007 0.00002 -0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -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 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1.96171 2.08863 1.99749 1.99826 1.72756 2.18471 2.18543 2.15730 2.08534 1.96158 2.08874 1.99753 1.99813 1.74462 2.19203 2.18784 2.19206 1.82807 1.82823 1.75687 2.12942 1.93731 1.93729 2.07153 2.07152 2.14013 2.06293 2.10410 2.11603 2.06294 2.10403 2.11609 2.09492 2.08997 2.09825 2.09492 2.08997 2.09826 2.11047 2.08635 2.08634 2.59987 0.05774 -1.26757 2.47349 -2.60259 -0.01117 1.21016 -2.48160 -2.59997 1.26765 -0.05819 -2.47376 -0.00045 0.06447 2.32458 -1.94705 -2.32646 -0.06635 1.94520 -1.13084 1.12927 3.14082 2.60276 0.01135 -1.21001 2.48177 1.56795 -1.57151 -0.35998 2.78373 -2.78712 0.35660 -3.12928 0.02901 0.01010 -3.11479 3.12942 -0.02901 -0.00996 3.11480 -0.00293 -3.13529 3.12184 -0.01052 0.00266 3.13506 -3.12198 0.01042 -0.00403 -3.13866 3.12829 -0.00634 0.00417 3.13880 -3.12819 0.00644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.003018 0.000887 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.439755e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134715576 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.491277 0.000000 2.267576 1.491268 0.000000 1.480449 1.676449 1.480453 0.000000 1.094371 2.242328 3.256011 2.234680 0.000000 1.106100 2.168846 2.630354 2.184260 1.850483 0.000000 3.256037 2.242328 1.094376 2.234735 4.147178 3.720273 0.000000 2.630365 2.168860 1.106121 2.184275 3.720276 2.511630 1.850470 0.000000 2.297093 2.476300 2.297107 1.094757 2.660136 3.139463 2.660231 3.139488 0.000000 2.940807 1.816814 2.940980 3.079839 3.123586 3.793855 3.123899 3.794027 3.373376 0.000000 3.052851 2.598472 3.883483 3.456984 2.706219 4.022106 4.226242 4.749651 3.511524 1.452071 0.000000 3.883405 2.598588 3.053327 3.457059 4.225882 4.749688 2.706916 4.022684 3.511444 1.452063 2.540062 0.000000 3.874057 2.749943 3.874093 4.377852 4.109433 4.376272 4.109478 4.376329 4.932576 1.755387 2.648909 2.648931 0.000000 4.216664 3.509801 4.831799 5.098205 4.201262 4.583152 5.275423 5.212539 5.693095 2.719664 2.985963 3.892431 1.399051 0.000000 4.833446 3.511369 4.218571 5.099671 5.276600 5.214713 4.202720 4.585687 5.694042 2.719689 3.892081 2.985596 1.399038 2.454580 0.000000 5.383366 4.674694 5.872993 6.308572 5.431324 5.559679 6.291161 6.083981 6.987514 4.006199 4.365828 5.023456 2.393571 1.390487 2.810677 0.000000 3.940254 3.580231 5.034182 4.980245 3.655629 4.368104 5.596295 5.473074 5.491375 2.860278 2.591436 4.208621 2.167795 1.090933 3.437542 2.167259 0.000000 5.874423 4.675898 5.384844 6.309784 6.292263 6.085930 5.432373 5.561759 6.988306 4.006217 5.023160 4.365592 2.393561 2.810669 1.390490 2.430731 3.901321 0.000000 5.036911 3.582911 3.943859 4.982859 5.598152 5.476680 3.658662 4.372784 5.493074 2.860292 4.208042 2.590636 2.167762 3.437529 1.090930 3.901326 4.329262 2.167279 0.000000 6.102127 5.151832 6.102068 6.826540 6.352140 6.230364 6.351995 6.230315 7.544615 4.506109 5.208423 5.208473 2.750771 2.414367 2.414372 1.396950 3.411680 1.396948 3.411694 0.000000 5.963465 5.469006 6.734103 7.039605 5.877757 6.063632 7.241807 6.899727 7.720315 4.870846 4.991047 5.989398 3.387589 2.151456 3.901493 1.090895 2.497598 3.417599 4.992116 2.162309 0.000000 6.736322 5.470850 5.965873 7.041552 7.243477 6.902798 5.879549 6.067053 7.721600 4.870873 5.988973 4.990656 3.387578 3.901484 2.151458 3.417597 4.992110 1.090895 2.497629 2.162305 4.315544 0.000000 7.089290 6.186456 7.089210 7.854319 7.338958 7.129206 7.338769 7.129131 8.605461 5.597708 6.269090 6.269143 3.842372 3.399996 3.399999 2.155617 4.311377 2.155613 4.311393 1.091601 2.484222 2.484213 0.000000 1.4309843 0.4913067 0.4836503 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= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -934.614950914543 -934.614950915 1 0.7632 9.282874241782e+02 -3.990474376723e+03 1.219935350317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265179320 LenY= 40265116878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7632 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1620212251. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.60D-14 1.39D-09 XBig12= 1.83D+02 6.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.60D-14 1.39D-09 XBig12= 2.17D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 2.60D-14 1.39D-09 XBig12= 6.00D-01 2.16D-01. 69 vectors produced by pass 3 Test12= 2.60D-14 1.39D-09 XBig12= 1.06D-02 1.96D-02. 69 vectors produced by pass 4 Test12= 2.60D-14 1.39D-09 XBig12= 1.38D-04 2.80D-03. 69 vectors produced by pass 5 Test12= 2.60D-14 1.39D-09 XBig12= 1.97D-06 2.46D-04. 69 vectors produced by pass 6 Test12= 2.60D-14 1.39D-09 XBig12= 2.32D-08 2.02D-05. 51 vectors produced by pass 7 Test12= 2.60D-14 1.39D-09 XBig12= 2.25D-10 3.00D-06. 12 vectors produced by pass 8 Test12= 2.60D-14 1.39D-09 XBig12= 1.94D-12 2.33D-07. 3 vectors produced by pass 9 Test12= 2.60D-14 1.39D-09 XBig12= 1.89D-14 2.44D-08. 1 vectors produced by pass 10 Test12= 2.60D-14 1.39D-09 XBig12= 2.05D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.62D-15 Solved reduced A of dimension 550 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.694 -0.033 148.741 6.072 0.021 100.107 168.905 -0.016 157.948 12.546 0.013 103.054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H H H H S O O C C C C H C H C H H H 13 13 13 13 1 1 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 -0.04411 0.20498 -0.04412 0.17819 0.00592 0.04110 0.00592 0.04111 -0.00592 -0.01246 0.00386 0.00386 -0.00432 0.00202 0.00201 -0.00250 -0.00023 -0.00250 -0.00023 0.00375 0.00009 0.00009 -0.00032 -49.59231 230.43128 -49.59402 200.31490 26.46231 183.72604 26.46284 183.73763 -26.44808 -4.28121 -2.33980 -2.34080 -4.85163 2.26969 2.26014 -2.81180 -1.03232 -2.80692 -1.02991 4.22103 0.39407 0.39254 -1.42001 -17.69577 82.22361 -17.69638 71.47734 9.44241 65.55802 9.44260 65.56216 -9.43733 -1.52764 -0.83490 -0.83526 -1.73118 0.80988 0.80647 -1.00332 -0.36836 -1.00158 -0.36750 1.50617 0.14061 0.14007 -0.50669 -16.54221 76.86360 -16.54278 66.81786 8.82688 61.28441 8.82705 61.28828 -8.82213 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