Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO 2a ES64L-G16RevC.02 23-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 (5D, 7F) def2SVP UwB97XD def2SVP Scan #p nosymm opt=(Modredundant,Loose,Maxstep=4) uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) 150.11309999999997 0 1 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,9,2,8,10/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:21nCCCHHHHNC3O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;/rC:1.0918,1.3355,.3814;1.6212,2.7084,.2407;.5085,3.3514,.9657;1.3649,.5961,-.3758;.9252,.9527,1.3972;.2464,4.3852,.7224;.3097,3.0415,2.0006;.2153,2.3962,-.1114;2.5734,3.1826,-.8069;2.8986,2.4245,-1.6978;3.0942,4.5809,-.7399;3.0889,5.3313,.4438;3.6404,5.1365,-1.9062;3.6183,6.621,.4563;2.692,4.9058,1.3668;4.1545,6.4286,-1.8947;3.6496,4.5393,-2.8201;4.1439,7.1723,-.712;3.6204,7.1976,1.3838;4.5682,6.8594,-2.8091;4.5509,8.1862,-.7014; g16 /home/administrator/Gaussian16/g16/l1.exe "/tmp/Gau-4183.inp" -scrdir="/tmp/" chk=2a_wB97XD_def2svp_SMD-DCM_scan.chk mem=22gb nproc=15 #p nosymm opt=(Modredundant,Loose,Maxstep=4) uwb97xd/def2svp scrf=(smd 1/7=-1,8=4,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/7=-1,8=4,18=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 2a D S 24 15.000 8 2 9 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 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 1 1 1 1 2 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 (Enter /home/administrator/Gaussian16/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 1 1 1 1 2 2 2 3 3 3 9 9 11 11 12 12 13 13 14 14 16 16 18 2 4 5 8 3 8 9 6 7 8 10 11 12 13 14 15 16 17 18 19 18 20 21 1.4782 1.093 1.0982 1.4615 1.4755 1.4825 1.493 1.0939 1.0984 1.4692 1.2141 1.4937 1.4016 1.4026 1.3941 1.0912 1.3906 1.0918 1.3946 1.0921 1.3972 1.0922 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 118.2181 117.7809 116.2927 114.0264 118.2853 95.0444 126.1706 133.4189 120.3343 118.8954 118.4533 115.6509 113.8009 118.1063 96.0272 119.1696 119.2263 121.6022 122.5326 117.9946 119.4478 120.0947 120.4617 119.4302 120.3426 118.8552 120.8015 120.0862 119.7831 120.1307 119.9193 119.9749 120.1056 120.1001 119.9387 119.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 4 5 1 1 9 9 1 1 3 3 8 8 6 7 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 2 2 2 2 8 8 3 3 3 3 9 9 9 9 9 9 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 3 9 3 9 3 3 6 7 6 7 10 11 10 11 10 11 1 1 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 153.0002 -3.8199 -58.692 144.4879 -160.2908 57.4663 -152.0863 58.4324 1.9712 -147.5101 5.3567 -175.1408 -141.972 37.5304 -66.708 112.7945 161.3596 -58.1113 20.8623 -160.9684 -159.6477 18.5216 178.4072 -0.25 0.2635 -178.3937 -179.1994 1.0929 -0.9718 179.3205 0.5573 -179.409 179.2284 -0.7379 0.8555 -179.3136 -179.4424 0.3884 -0.6787 179.5089 179.2874 -0.525 -0.0278 179.7846 -179.8584 -0.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 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 10 out of a maximum of 115 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00589 0.01089 0.01731 0.02118 0.02126 0.02173 0.02196 0.02316 0.02416 0.02538 0.02618 0.02937 0.04127 0.04627 0.04710 0.05149 0.05931 0.07294 0.08775 0.08980 0.10765 0.14815 0.15635 0.15931 0.15965 0.16020 0.18565 0.20030 0.21084 0.22036 0.22774 0.23667 0.24238 0.25649 0.28868 0.31375 0.32887 0.33919 0.34087 0.34421 0.34536 0.34561 0.34587 0.34593 0.34751 0.35044 0.36634 0.37319 0.39959 0.42538 0.43296 0.44715 0.46501 0.47685 0.48412 0.93943 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.07349484e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.79348 2.06559 2.07551 2.76231 2.78775 2.80127 2.82125 2.06714 2.07568 2.77629 2.29441 2.82285 2.64866 2.65041 2.63449 2.06213 2.62779 2.06333 2.63554 2.06389 2.64027 2.06405 2.06471 2.06323 2.05582 2.03023 1.99012 2.06354 1.65883 2.20269 2.32800 2.09995 2.07513 2.06718 2.01840 1.98620 2.06175 1.67572 2.08015 2.08059 2.12240 2.13830 2.05954 2.08490 2.09593 2.10234 2.08467 2.10031 2.07471 2.10816 2.09589 2.09053 2.09677 2.09299 2.09388 2.09631 2.09620 2.09316 2.09382 2.67053 -0.06627 -1.02284 2.52354 -2.79754 1.00341 -2.65475 1.02012 0.03429 -2.57403 0.09382 -3.05844 -2.47758 0.65336 -1.16427 1.96666 2.81645 -1.01363 0.36305 -2.81073 -2.78947 0.31993 3.11262 -0.00516 0.00367 -3.11410 -3.12700 0.02008 -0.01658 3.13049 0.01040 -3.12985 3.12842 -0.01183 0.01535 -3.12899 -3.13183 0.00701 -0.01171 3.13326 3.12853 -0.00969 -0.00117 3.13705 -3.14000 -0.00178 -0.00003 -0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00002 0.00005 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00008 -0.00003 -0.00006 -0.00001 -0.00007 -0.00002 -0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00007 -0.00001 0.00001 -0.00017 0.00005 0.00008 0.00000 -0.00005 -0.00001 -0.00005 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00012 0.00001 0.00005 -0.00001 -0.00008 -0.00019 0.00004 -0.00031 0.00006 -0.00004 0.00003 -0.00006 -0.00005 0.00006 -0.00005 0.00005 0.00001 0.00022 -0.00019 -0.00002 0.00004 0.00005 -0.00009 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00045 -0.00012 0.00032 -0.00004 -0.00013 0.00018 0.00006 -0.00040 -0.00052 -0.00038 -0.00049 0.00030 0.00019 -0.00000 -0.00011 0.00013 0.00004 -0.00130 -0.00100 -0.00142 -0.00111 0.00036 0.00036 0.00006 0.00006 -0.00029 -0.00026 0.00001 0.00004 -0.00009 -0.00004 -0.00009 -0.00004 -0.00005 -0.00004 -0.00008 -0.00007 0.00005 0.00004 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00026 0.00002 -0.00011 0.00010 0.00004 0.00001 0.00012 -0.00005 -0.00013 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00006 0.00003 -0.00008 -0.00006 0.00019 0.00006 -0.00012 -0.00014 0.00017 0.00012 -0.00006 -0.00001 -0.00016 0.00009 0.00007 0.00012 -0.00009 -0.00003 -0.00001 0.00009 -0.00008 0.00006 -0.00018 0.00012 0.00004 -0.00005 0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00016 0.00010 -0.00006 -0.00019 0.00001 -0.00016 -0.00004 -0.00009 0.00003 -0.00010 0.00001 -0.00021 -0.00011 0.00000 0.00011 -0.00009 0.00029 -0.00009 0.00011 0.00002 0.00022 0.00029 0.00029 0.00010 0.00010 -0.00017 -0.00009 0.00002 0.00010 -0.00017 -0.00026 -0.00016 -0.00026 -0.00008 -0.00010 -0.00016 -0.00018 0.00011 -0.00009 0.00021 0.00001 0.00001 0.00021 0.00003 0.00023 0.00007 -0.00002 0.00002 -0.00043 0.00007 -0.00004 0.00011 -0.00000 -0.00000 0.00007 -0.00008 -0.00009 -0.00006 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00012 -0.00005 -0.00007 -0.00001 0.00002 -0.00016 -0.00025 0.00023 -0.00025 -0.00005 -0.00018 0.00020 0.00005 -0.00011 0.00004 -0.00021 0.00014 0.00007 0.00035 -0.00028 -0.00005 0.00003 0.00014 -0.00017 0.00005 -0.00014 0.00009 0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00029 -0.00002 0.00026 -0.00023 -0.00012 0.00002 0.00002 -0.00049 -0.00049 -0.00048 -0.00048 0.00009 0.00008 -0.00000 -0.00001 0.00005 0.00033 -0.00138 -0.00089 -0.00139 -0.00090 0.00065 0.00065 0.00016 0.00015 -0.00045 -0.00035 0.00004 0.00014 -0.00025 -0.00030 -0.00025 -0.00030 -0.00013 -0.00014 -0.00024 -0.00025 0.00016 -0.00004 0.00021 0.00001 0.00004 0.00023 0.00005 0.00024 2.79355 2.06557 2.07553 2.76188 2.78782 2.80123 2.82136 2.06714 2.07568 2.77636 2.29433 2.82276 2.64860 2.65047 2.63449 2.06210 2.62779 2.06332 2.63556 2.06388 2.64026 2.06406 2.06472 2.06335 2.05577 2.03015 1.99011 2.06356 1.65867 2.20244 2.32823 2.09970 2.07507 2.06700 2.01861 1.98625 2.06164 1.67576 2.07994 2.08073 2.12247 2.13865 2.05926 2.08485 2.09596 2.10249 2.08450 2.10036 2.07457 2.10825 2.09590 2.09050 2.09679 2.09296 2.09393 2.09629 2.09619 2.09322 2.09377 2.67054 -0.06597 -1.02286 2.52381 -2.79777 1.00329 -2.65472 1.02014 0.03381 -2.57452 0.09334 -3.05892 -2.47749 0.65344 -1.16427 1.96665 2.81650 -1.01330 0.36167 -2.81162 -2.79086 0.31903 3.11328 -0.00450 0.00383 -3.11395 -3.12745 0.01973 -0.01654 3.13063 0.01014 -3.13015 3.12817 -0.01213 0.01522 -3.12914 -3.13207 0.00677 -0.01155 3.13321 3.12874 -0.00968 -0.00113 3.13729 -3.13996 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.003792 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.040666e-07 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 1 1 1 1 2 2 2 3 3 3 9 9 11 11 12 12 13 13 14 14 16 16 18 2 4 5 8 3 8 9 6 7 8 10 11 12 13 14 15 16 17 18 19 18 20 21 1.4782 1.0931 1.0983 1.4618 1.4752 1.4824 1.4929 1.0939 1.0984 1.4691 1.2141 1.4938 1.4016 1.4025 1.3941 1.0912 1.3906 1.0919 1.3947 1.0922 1.3972 1.0922 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 118.2146 117.7897 116.3234 114.0255 118.2321 95.044 126.2049 133.3846 120.3183 118.896 118.4407 115.646 113.8009 118.1297 96.0115 119.1838 119.2088 121.6045 122.5157 118.0029 119.456 120.0878 120.4554 119.4429 120.3387 118.872 120.7886 120.0855 119.7787 120.1358 119.9193 119.9705 120.11 120.1033 119.9295 119.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 5 4 5 1 1 9 9 1 1 3 3 8 8 6 7 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 2 2 2 2 8 8 3 3 3 3 9 9 9 9 9 9 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 3 9 3 9 3 3 6 7 6 7 10 11 10 11 10 11 1 1 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 153.0102 -3.7967 -58.6047 144.5884 -160.2871 57.4909 -152.1058 58.4483 1.9648 -147.4811 5.3753 -175.2356 -141.9546 37.4345 -66.7078 112.6813 161.3709 -58.077 20.8015 -161.0431 -159.8247 18.3307 178.3401 -0.2955 0.2105 -178.4251 -179.1637 1.1502 -0.95 179.3639 0.5956 -179.3273 179.2451 -0.6778 0.8795 -179.2782 -179.4404 0.4019 -0.6709 179.5223 179.2517 -0.5551 -0.0668 179.7399 -179.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 25 Grimme-D2 -0.0115312377 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,9,2,8,10/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:21nCCCHHHHNC3O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;/rC:1.0918,1.3355,.3814;1.6212,2.7084,.2407;.5085,3.3514,.9657;1.3649,.5961,-.3758;.9252,.9527,1.3972;.2464,4.3852,.7224;.3097,3.0415,2.0006;.2153,2.3962,-.1114;2.5734,3.1826,-.8069;2.8986,2.4245,-1.6978;3.0942,4.5809,-.7399;3.0889,5.3313,.4438;3.6404,5.1365,-1.9062;3.6183,6.621,.4563;2.692,4.9058,1.3668;4.1545,6.4286,-1.8947;3.6496,4.5393,-2.8201;4.1439,7.1723,-.712;3.6204,7.1976,1.3838;4.5682,6.8594,-2.8091;4.5509,8.1862,-.7014; 0.000000 1.478172 0.000000 2.178448 1.475500 0.000000 1.093010 2.215293 3.181953 0.000000 1.098243 2.214594 2.472585 1.861250 0.000000 3.183057 2.221180 1.093919 4.100531 3.563478 0.000000 2.478641 2.219888 1.098398 3.569370 2.259601 1.855643 0.000000 1.461526 1.482502 1.469229 2.152107 2.205311 2.156967 2.210353 0.000000 2.649366 1.493021 2.726630 2.887217 3.542205 3.033140 3.609169 2.581213 0.000000 2.962046 2.338851 3.696737 2.728140 3.954719 4.090902 4.556396 3.117233 1.214124 0.000000 3.974932 2.576403 3.332677 4.359076 4.736697 3.207245 4.199259 3.668224 1.493663 2.367643 0.000000 4.467616 3.012544 3.294120 5.105519 4.976312 3.008769 3.923193 4.145000 2.539105 3.615535 1.401564 0.000000 5.116333 3.818704 4.609064 5.304262 5.982456 4.358110 5.544896 4.739406 2.482928 2.819344 1.402568 2.421665 0.000000 5.858808 4.398102 4.540975 6.486066 6.345715 4.054497 5.113202 5.454478 3.809182 4.771595 2.422285 1.394114 2.790206 0.000000 4.034681 2.691293 2.710062 4.834340 4.330064 2.582046 3.090739 3.823197 2.776365 3.948524 2.169253 1.091166 3.415439 2.151541 0.000000 6.364018 4.981721 5.562755 6.641245 7.158966 5.128108 6.436479 5.912470 3.770895 4.201003 2.423126 2.794257 1.390600 2.419004 3.885268 0.000000 5.201608 4.103114 5.060667 5.171329 6.170268 4.914775 6.052907 4.870757 2.655559 2.509128 2.153465 3.405133 1.091845 3.881927 4.310657 2.163528 0.000000 6.676819 5.215218 5.534471 7.147172 7.313891 5.001595 6.254870 6.213375 4.288753 5.006398 2.796072 2.416188 2.413298 1.394649 3.400988 1.397169 3.409048 0.000000 6.462439 5.045421 4.965044 7.194634 6.801716 4.441898 5.349266 6.073178 4.692055 5.727056 3.410878 2.156135 3.882306 1.092146 2.472792 3.409573 4.973989 2.160326 0.000000 7.264941 5.934460 6.560268 7.443850 8.115101 6.105033 7.472970 6.793082 4.637610 4.867335 3.412603 3.886488 2.155099 3.409109 4.977495 1.092234 2.495421 2.162397 4.312002 0.000000 7.750514 6.283083 6.518837 8.238063 8.359055 5.916325 7.194207 7.257371 5.381241 6.076172 3.888642 3.405711 3.403099 2.158634 4.300473 2.161135 4.312982 1.092574 2.488170 2.490670 0.000000 2.2940287 0.6117759 0.5129131 -10.33872 -10.31571 -10.31530 -10.31241 -10.31162 -10.30891 -10.30829 -1.15000 -1.12629 -0.96194 -0.86481 -0.84677 -0.80598 -0.77622 -0.71239 -0.69656 -0.69290 -0.63762 -0.61309 -0.58433 -0.55492 -0.55343 -0.53652 -0.52479 -0.51604 -0.51245 -0.50522 -0.46431 -0.45871 -0.44701 -0.43261 -0.42876 -0.38101 -0.37053 -0.34240 -0.34085 -0.33582 0.00042 0.05251 0.09201 0.15045 0.15925 0.17199 0.18825 0.19661 0.20402 0.20853 0.22134 0.23109 0.24259 0.24582 0.24895 0.28069 0.30499 0.32468 0.33986 0.35164 0.36548 0.37809 0.39550 0.40093 0.42411 0.43506 0.45535 0.48839 0.50693 0.51297 0.53778 0.54082 0.56534 0.56744 0.57301 0.57780 0.59114 0.61212 0.62403 0.63341 0.65053 0.66013 0.66808 0.68242 0.70069 0.72193 0.72447 0.72891 0.73212 0.73876 0.74541 0.75437 0.75734 0.77017 0.77944 0.78663 0.78754 0.79644 0.81736 0.82569 0.82967 0.83773 0.84251 0.87021 0.89597 0.91360 0.92701 0.93231 0.99219 1.01325 1.03546 1.07903 1.10503 1.12739 1.15672 1.20707 1.21264 1.23835 1.28138 1.31105 1.32144 1.32643 1.34385 1.35971 1.36942 1.37408 1.39303 1.41748 1.47409 1.54390 1.57511 1.59510 1.60769 1.66866 1.67892 1.69923 1.71898 1.74764 1.75601 1.78400 1.79453 1.79672 1.81466 1.82272 1.82728 1.83418 1.84097 1.84710 1.85421 1.88053 1.89876 1.91484 1.96455 1.97755 1.99559 2.00264 2.02855 2.05929 2.06471 2.07221 2.08790 2.09140 2.11062 2.18701 2.20276 2.20635 2.22803 2.23947 2.26908 2.31241 2.32665 2.34684 2.37220 2.37623 2.38409 2.38886 2.40633 2.42402 2.43158 2.49879 2.57839 2.59768 2.60470 2.63080 2.65326 2.70096 2.70800 2.72280 2.76535 2.79896 2.80478 2.81854 2.81904 2.84629 2.87488 2.94749 2.94953 2.96556 2.96767 3.01434 3.08357 3.11808 3.12624 3.18788 3.19615 3.23103 3.24373 3.33592 3.50549 3.72469 3.73653 -19.25341 -14.46839 -10.39937 -10.34489 -10.34090 -10.33872 -10.31571 -10.31530 -10.31241 -10.31162 -10.30891 -10.30829 -1.15000 -1.12629 -0.96194 -0.86481 -0.84677 -0.80598 -0.77622 -0.71239 -0.69656 -0.69290 -0.63762 -0.61309 -0.58433 -0.55492 -0.55343 -0.53652 -0.52479 -0.51604 -0.51245 -0.50522 -0.46431 -0.45871 -0.44701 -0.43261 -0.42876 -0.38101 -0.37053 -0.34240 -0.34085 -0.33582 0.00042 0.05251 0.09201 0.15045 0.15925 0.17199 0.18825 0.19661 0.20402 0.20853 0.22134 0.23109 0.24259 0.24582 0.24895 0.28069 0.30499 0.32468 0.33986 0.35164 0.36548 0.37809 0.39550 0.40093 0.42411 0.43506 0.45535 0.48839 0.50693 0.51297 0.53778 0.54082 0.56534 0.56744 0.57301 0.57780 0.59114 0.61212 0.62403 0.63341 0.65053 0.66013 0.66808 0.68242 0.70069 0.72193 0.72447 0.72891 0.73212 0.73876 0.74541 0.75437 0.75734 0.77017 0.77944 0.78663 0.78754 0.79644 0.81736 0.82569 0.82967 0.83773 0.84251 0.87021 0.89597 0.91360 0.92701 0.93231 0.99219 1.01325 1.03546 1.07903 1.10503 1.12739 1.15672 1.20707 1.21264 1.23835 1.28138 1.31105 1.32144 1.32643 1.34385 1.35971 1.36942 1.37408 1.39303 1.41748 1.47409 1.54390 1.57511 1.59510 1.60769 1.66866 1.67892 1.69923 1.71898 1.74764 1.75601 1.78400 1.79453 1.79672 1.81466 1.82272 1.82728 1.83418 1.84097 1.84710 1.85421 1.88053 1.89876 1.91484 1.96455 1.97755 1.99559 2.00264 2.02855 2.05929 2.06471 2.07221 2.08790 2.09140 2.11062 2.18701 2.20276 2.20635 2.22803 2.23947 2.26908 2.31241 2.32665 2.34684 2.37220 2.37623 2.38409 2.38886 2.40633 2.42402 2.43158 2.49879 2.57839 2.59768 2.60470 2.63080 2.65326 2.70096 2.70800 2.72280 2.76535 2.79896 2.80478 2.81854 2.81904 2.84629 2.87488 2.94749 2.94953 2.96556 2.96767 3.01434 3.08357 3.11808 3.12624 3.18788 3.19615 3.23103 3.24373 3.33592 3.50549 3.72469 3.73653 0.5546 2.9035 3.6110 4.6666 -70.8156 -37.9375 -66.4806 13.5553 3.2276 7.3245 -12.4044 20.4738 -8.0694 13.5553 3.2276 7.3245 -538.0015 -626.0095 86.1182 -41.0350 -245.8616 29.4333 -165.4254 -266.4970 39.3332 -7.0571 -3588.4409 -7032.3655 -555.6323 -2501.9735 364.8696 -1509.6424 437.1254 360.7880 420.9140 -1534.6382 -630.8285 -1412.9717 71.2155 19.4378 -773.7588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,9,2,8,10/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:21nCCCHHHHNC3O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;/rC:-.2803,2.5953,.5568;1.021,3.2453,.2936;1.6967,2.6633,1.4688;-1.1861,3.0849,.1897;-.3046,1.4983,.6038;2.5267,3.2099,1.9259;1.7414,1.5694,1.5579;.3924,3.3189,1.6341;1.2409,4.4874,-.505;.2797,5.1024,-.9199;2.6374,4.9509,-.7624;3.7437,4.0949,-.6736;2.8281,6.2872,-1.1433;5.022,4.573,-.9583;3.6112,3.0459,-.4037;4.1059,6.7655,-1.4118;1.9584,6.9429,-1.2195;5.2048,5.9075,-1.32;5.8791,3.8988,-.8982;4.2488,7.8103,-1.6965;6.2086,6.2815,-1.5349; 0.000000 1.478245 0.000000 2.178285 1.475213 0.000000 1.093066 2.215365 3.181842 0.000000 1.098313 2.214817 2.471911 1.861667 0.000000 3.182957 2.220899 1.093883 4.100520 3.562755 0.000000 2.478386 2.219493 1.098402 3.569191 2.258668 1.855568 0.000000 1.461750 1.482368 1.469149 2.152340 2.204974 2.156868 2.210548 0.000000 2.649764 1.492943 2.725944 2.887863 3.542954 3.032168 3.608440 2.580822 0.000000 2.962995 2.338970 3.696283 2.729466 3.956304 4.090011 4.556094 3.117027 1.214148 0.000000 3.975169 2.576211 3.331081 4.359765 4.737306 3.204662 4.197746 3.666921 1.493786 2.367799 0.000000 4.467167 3.011730 3.290871 5.105730 4.976229 3.003651 3.920114 4.142354 2.539050 3.615932 1.401611 0.000000 5.116847 3.818794 4.608203 5.305198 5.983244 4.356615 5.543898 4.738859 2.483118 2.819192 1.402538 2.421782 0.000000 5.858416 4.397468 4.538201 6.486323 6.345560 4.050066 5.110299 5.452161 3.809136 4.771857 2.422242 1.394113 2.790266 0.000000 4.033545 2.689801 2.705187 4.833993 4.329363 2.574920 3.086150 3.819410 2.776067 3.948939 2.169284 1.091232 3.415547 2.151731 0.000000 6.364319 4.981643 5.561499 6.642050 7.159494 5.126040 6.435027 5.911538 3.771000 4.200904 2.423025 2.794324 1.390567 2.419057 3.885406 0.000000 5.202721 4.103711 5.060681 5.172798 6.171637 4.914417 6.052746 4.871176 2.656094 2.509024 2.153641 3.405368 1.091870 3.882015 4.310890 2.163382 0.000000 6.676744 5.214861 5.532529 7.147674 7.314017 4.998498 6.252712 6.211773 4.288744 5.006425 2.795946 2.416192 2.413271 1.394665 3.401146 1.397169 3.408961 0.000000 6.461809 5.044677 4.962069 7.194667 6.801234 4.437259 5.345996 6.070673 4.691946 5.727320 3.410845 2.156103 3.882377 1.092165 2.472966 3.409663 4.974088 2.160410 0.000000 7.265359 5.934466 6.559245 7.444767 8.115741 6.103333 7.471723 6.792382 4.637734 4.867142 3.412498 3.886567 2.155035 3.409195 4.977649 1.092249 2.495124 2.162456 4.312144 0.000000 7.750431 6.282760 6.516986 8.238572 8.359097 5.913420 7.192028 7.255872 5.381257 6.076208 3.888542 3.405677 3.403132 2.158570 4.300596 2.161220 4.312931 1.092599 2.488141 2.490862 0.000000 2.2939477 0.6120243 0.5129822 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= 225 225 225 225 225 MxSgAt= 21 MxSgA2= 21. 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= 225 225 225 225 225 MxSgAt= 21 MxSgA2= 21. 1 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H N C O C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 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0.0 0.0 -0.0 0.0 0.0 6 H 1 -0.4044 0.5443 0.735 0.8774 0.0042 0.4797 0.258 0.8389 -0.4793 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 H 1 -0.487 0.2673 0.8315 0.1039 0.963 -0.2487 0.8672 0.0347 0.4968 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 N 14 -0.5757 0.8051 0.1427 0.7731 0.5928 -0.2256 0.2662 0.0195 0.9637 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 C 13 -0.6659 -0.2821 0.6906 0.7443 -0.1895 0.6404 -0.0498 0.9405 0.3362 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 10 O 17 -0.6104 -0.1243 0.7823 0.7477 -0.4163 0.5173 0.2613 0.9007 0.3471 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 0.3644 0.6762 -0.6403 0.704 0.25 0.6647 -0.6095 0.6931 0.3849 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 -0.0623 0.4344 0.8986 0.7842 -0.5356 0.3133 0.6174 0.7242 -0.3073 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 C 13 -0.0661 0.5174 0.8532 0.9048 -0.3294 0.2699 0.4207 0.7898 -0.4464 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 C 13 0.18 0.3925 0.902 -0.4602 0.844 -0.2754 0.8694 0.3655 -0.3326 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 H 1 -0.5491 -0.4671 0.693 0.7899 -0.0192 0.6129 -0.2729 0.884 0.3795 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 C 13 0.8784 -0.4069 0.2509 0.478 0.7421 -0.4699 0.005 0.5326 0.8463 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.3674 0.9267 0.0788 0.9282 -0.3707 0.032 -0.0589 -0.0613 0.9964 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 0.0768 0.6275 0.7748 0.8855 -0.4001 0.2362 0.4583 0.668 -0.5864 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 -0.3736 -0.1757 0.9108 0.8632 -0.4254 0.272 0.3397 0.8878 0.3106 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 2.18197178e-01 1.14233719e+00 1.42065897e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 1 1 7 6 8 6 6 6 6 1 6 1 6 1 1 1 0.000062018 0.000021289 0.000044040 -0.000067200 -0.000030049 -0.000025222 -0.000024187 -0.000129312 -0.000089030 -0.000007105 -0.000003336 -0.000011618 0.000002286 -0.000015814 0.000016996 0.000015375 -0.000000678 -0.000013436 0.000002603 0.000005826 0.000022143 0.000002264 0.000134897 0.000025016 0.000043073 0.000035421 0.000061334 -0.000008983 -0.000033903 -0.000030567 -0.000016387 0.000011393 -0.000019960 -0.000011473 -0.000006800 0.000002111 0.000016285 -0.000000092 -0.000011303 0.000014642 0.000016526 0.000007973 -0.000009800 -0.000008204 -0.000002747 -0.000007242 -0.000004778 0.000015074 0.000002208 0.000006711 0.000004901 -0.000005498 -0.000002185 0.000003140 -0.000002390 -0.000002558 0.000000134 0.000001000 0.000003010 -0.000001652 -0.000001490 0.000002637 0.000002672 0.000134897 0.000033247 (Enter /home/administrator/Gaussian16/g16/l716.exe) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-0.000000323606 -515.843693120342 -0.000000203748 -515.843693126993 -0.000000006651 -515.843693128735 -0.000000001742 -515.843693128862 -0.000000000128 -515.843693128895 -0.000000000033 -515.843693128906 -0.000000000011 -515.843693128905 0.000000000001 -515.843693129 11 -0.0000 5.105804829583e+02 -2.469938968546e+03 8.073460163680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952682966 LenY= 2952631900 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. -0.0000 (Enter /home/administrator/Gaussian16/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H N C O C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 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