Gaussian 09 GINC-G10NODES2 G2RSANTIAGO prusses ES64L-G09RevD.01 11-Feb-2022 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 22 22 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) FOpt #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no scf=tight 172.1418 0 3 AuxInfo=1/0/N:1,2,7,14,11,10,3,16,9,12,8,13,6,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22C3C3C3HHN2C3C3C3C3C3C3C3C3N2C3HHHHHH/rB:;s1;s1;s1;s3;s3;s6;s7s8;s8;s9;s10;s11s12;s12;s13;s2s14s15;s2;s2;s7;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-29722.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/pyrrolopyrroles/02/trans/up int=/scratch/g2rsantiago/c_T_go.int scr=/scratch/g2rsantiago/c_T_go.scr rwf=/scratch/g2rsantiago/c_T_go.rwf d2e=/scratch/g2rsantiago/c_T_go.d2e nproc=8 chk=./trip_go.chk #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,71=1,74=-13,116=2/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=3,8=2,9=2,10=2,22=-1,28=1,31=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,8=2,9=2,10=2,19=2,22=-1,28=1,31=1/1 99/9=1/99 prusses 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 1 1 14 12 12 12 12 12 12 12 12 14 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 3 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 3 4 5 16 17 18 6 7 8 9 19 9 10 11 12 20 13 21 13 14 15 16 22 16 1.47 1.2 1.2 1.47 1.2 1.2 1.47 1.47 1.47 1.47 1.2 1.47 1.47 1.47 1.47 1.2 1.47 1.2 1.47 1.47 1.47 1.47 1.2 1.47 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 16 16 17 1 1 6 3 3 3 9 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 12 12 16 13 2 2 14 1 1 1 2 2 2 3 3 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 4 5 5 17 18 18 6 7 7 8 9 19 19 9 10 10 8 11 11 12 20 20 13 21 21 13 14 14 12 15 15 16 22 22 16 14 15 15 120.0 120.0 120.0 120.0 120.0 120.0 126.0 126.0 108.0 108.0 108.0 126.0 126.0 108.0 132.0 120.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 132.0 108.0 120.0 132.0 108.0 108.0 126.0 126.0 108.0 126.0 126.0 108.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 17 17 18 18 1 7 1 1 6 6 3 3 3 3 19 19 6 6 10 10 6 6 9 9 7 7 8 8 8 8 20 20 9 9 21 21 10 10 14 14 10 10 13 13 11 12 12 12 22 22 13 13 1 1 1 1 2 2 2 2 3 3 3 3 3 3 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 3 3 3 3 16 16 16 16 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 16 16 16 16 16 16 6 7 6 7 14 15 14 15 8 8 9 19 9 19 9 10 8 11 8 11 7 11 7 11 12 20 12 20 13 21 13 21 13 14 13 14 12 15 12 15 11 15 11 15 16 22 16 22 16 16 2 15 2 15 2 14 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 132 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 2.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Berny optimization. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00918 0.00921 0.01066 0.01081 0.01095 0.01105 0.01146 0.01147 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.11390 0.15906 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.20261 0.22838 0.23663 0.24140 0.24610 0.24659 0.24665 0.24665 0.24665 0.24665 0.24678 0.24951 0.25000 0.25000 0.25095 0.25957 0.30600 0.31121 0.31300 0.33052 0.33293 0.33925 0.34615 0.34763 0.35578 0.35740 0.35740 0.35740 0.35740 0.36808 0.37745 0.43387 0.48892 -4.91068881e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.57204 2.04818 2.04746 2.57204 2.04818 2.04746 2.63122 2.73442 2.49712 2.60450 2.04529 2.80915 2.65361 2.64663 2.64663 2.05012 2.65361 2.05012 2.80915 2.60450 2.49712 2.73442 2.04529 2.63122 2.11941 2.09285 2.07092 2.11941 2.09285 2.07092 2.12610 2.21877 1.93832 1.84276 1.85573 2.19749 2.22997 1.96129 2.20804 2.11385 1.82668 2.33397 2.12254 2.04680 2.09487 2.14152 2.04680 2.14152 2.09487 2.12254 2.33397 1.82668 2.11385 2.20804 1.96129 1.85573 2.22997 2.19749 1.84276 2.21877 2.12610 1.93832 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00015 0.00020 0.00009 -0.00010 -0.00014 0.00012 -0.00001 -0.00001 0.00001 0.00012 0.00001 -0.00014 0.00009 0.00020 -0.00015 -0.00010 -0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00010 0.00007 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00007 -0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00008 0.00002 0.00003 -0.00002 -0.00003 0.00008 0.00005 -0.00010 -0.00010 0.00001 0.00005 0.00001 0.00008 -0.00002 0.00003 0.00002 -0.00003 0.00008 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00006 0.00005 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 -0.00010 0.00004 0.00007 -0.00010 -0.00001 -0.00055 0.00045 0.00026 -0.00027 -0.00042 0.00024 0.00001 0.00001 0.00006 0.00024 0.00006 -0.00042 0.00026 0.00045 -0.00055 -0.00027 -0.00001 -0.00026 0.00003 0.00023 -0.00026 0.00003 0.00023 -0.00046 0.00031 0.00015 -0.00013 0.00000 0.00016 -0.00016 -0.00008 0.00001 0.00007 0.00005 0.00008 -0.00013 0.00006 -0.00011 0.00005 0.00006 0.00005 -0.00011 -0.00013 0.00008 0.00005 0.00007 0.00001 -0.00008 0.00000 -0.00016 0.00016 -0.00013 0.00031 -0.00046 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00010 -0.00003 0.00008 -0.00010 0.00007 -0.00053 0.00048 0.00024 -0.00030 -0.00034 0.00030 -0.00009 -0.00009 0.00007 0.00030 0.00007 -0.00034 0.00024 0.00048 -0.00053 -0.00030 0.00007 -0.00021 0.00001 0.00020 -0.00021 0.00001 0.00020 -0.00046 0.00032 0.00013 -0.00014 0.00005 0.00011 -0.00015 -0.00006 -0.00001 0.00007 0.00003 0.00012 -0.00015 0.00007 -0.00018 0.00010 0.00007 0.00010 -0.00018 -0.00015 0.00012 0.00003 0.00007 -0.00001 -0.00006 0.00005 -0.00015 0.00011 -0.00014 0.00032 -0.00046 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.57201 2.04826 2.04736 2.57201 2.04826 2.04736 2.63129 2.73389 2.49760 2.60474 2.04499 2.80880 2.65391 2.64654 2.64654 2.05019 2.65391 2.05019 2.80880 2.60474 2.49760 2.73389 2.04499 2.63129 2.11920 2.09286 2.07112 2.11920 2.09286 2.07112 2.12564 2.21909 1.93845 1.84261 1.85578 2.19759 2.22982 1.96122 2.20804 2.11392 1.82671 2.33408 2.12239 2.04687 2.09469 2.14163 2.04687 2.14163 2.09469 2.12239 2.33408 1.82671 2.11392 2.20804 1.96122 1.85578 2.22982 2.19759 1.84261 2.21909 2.12564 1.93845 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000049 0.000613 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.409713e-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 R24 1 1 1 2 2 2 3 3 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 3 4 5 16 17 18 6 7 8 9 19 9 10 11 12 20 13 21 13 14 15 16 22 16 1.3611 1.0839 1.0835 1.3611 1.0839 1.0835 1.3924 1.447 1.3214 1.3782 1.0823 1.4865 1.4042 1.4005 1.4005 1.0849 1.4042 1.0849 1.4865 1.3782 1.3214 1.447 1.0823 1.3924 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 4 16 16 17 1 1 6 3 3 3 9 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 12 12 16 13 2 2 14 1 1 1 2 2 2 3 3 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 4 5 5 17 18 18 6 7 7 8 9 19 19 9 10 10 8 11 11 12 20 20 13 21 21 13 14 14 12 15 15 16 22 22 16 14 15 15 121.4332 119.9117 118.6551 121.4332 119.9117 118.6551 121.8163 127.1261 111.0576 105.5822 106.3255 125.9068 127.7678 112.3735 126.5116 121.1148 104.6612 133.7264 121.6124 117.2728 120.027 122.7003 117.2728 122.7003 120.027 121.6124 133.7264 104.6612 121.1148 126.5116 112.3735 106.3255 127.7678 125.9068 105.5822 127.1261 121.8163 111.0576 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 4 4 5 5 17 17 18 18 1 7 1 1 6 6 3 3 3 3 19 19 6 6 10 10 6 6 9 9 7 7 8 8 8 8 20 20 9 9 21 21 10 10 14 14 10 10 13 13 11 12 12 12 22 22 13 1 1 1 1 2 2 2 2 3 3 3 3 3 3 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 3 3 3 3 16 16 16 16 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 16 16 16 16 16 6 7 6 7 14 15 14 15 8 8 9 19 9 19 9 10 8 11 8 11 7 11 7 11 12 20 12 20 13 21 13 21 13 14 13 14 12 15 12 15 11 15 11 15 16 22 16 22 16 16 2 15 2 15 2 180.0 0.0 0.0 -180.0 0.0 180.0 -180.0 0.0 -180.0 0.0 -180.0 0.0 0.0 -180.0 0.0 -180.0 0.0 180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 -180.0 -180.0 0.0 180.0 0.0 0.0 -180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1,2,7,14,11,10,3,16,9,12,8,13,6,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22C3C3C3HHN2C3C3C3C3C3C3C3C3N2C3HHHHHH/rB:;s1;s1;s1;s3;s3;s6;s7s8;s8;s9;s10;s11s12;s12;s13;s2s14s15;s2;s2;s7;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.010309 0.000000 1.470000 8.540309 0.000000 1.200000 10.661082 2.316225 0.000000 1.200000 10.661082 2.316225 2.078461 0.000000 2.619559 7.767842 1.470000 3.684395 2.937877 0.000000 2.619559 7.767842 1.470000 2.937877 3.684395 2.378510 0.000000 3.803784 6.321089 2.378510 4.681342 4.342767 1.470000 2.378510 0.000000 3.803784 6.321089 2.378510 4.342767 4.681342 2.378510 1.470000 1.470000 0.000000 5.216558 5.216558 3.828605 6.141172 5.621683 2.685824 3.769147 1.470000 2.546115 0.000000 5.216558 5.216558 3.828605 5.621683 6.141172 3.769147 2.685824 2.546115 1.470000 2.940000 0.000000 6.321089 3.803784 4.864065 7.103358 6.884937 3.970240 4.388532 2.546115 2.940000 1.470000 2.546115 0.000000 6.321089 3.803784 4.864065 6.884937 7.103358 4.388532 3.970240 2.940000 2.546115 2.546115 1.470000 1.470000 0.000000 7.767842 2.619559 6.319181 8.571039 8.277625 5.342221 5.847789 3.970240 4.388532 2.685824 3.769147 1.470000 2.378510 0.000000 7.767842 2.619559 6.319181 8.277625 8.571039 5.847789 5.342221 4.388532 3.970240 3.769147 2.685824 2.378510 1.470000 2.378510 0.000000 8.540309 1.470000 7.070309 9.199199 9.199199 6.319181 6.319181 4.864065 4.864065 3.828605 3.828605 2.378510 2.378510 1.470000 1.470000 0.000000 10.661082 1.200000 9.199199 11.401361 11.210309 8.277625 8.571039 6.884937 7.103358 5.621683 6.141172 4.342767 4.681342 2.937877 3.684395 2.316225 0.000000 10.661082 1.200000 9.199199 11.210309 11.401361 8.571039 8.277625 7.103358 6.884937 6.141172 5.621683 4.681342 4.342767 3.684395 2.937877 2.316225 2.078461 0.000000 3.047226 8.377764 2.382143 2.870114 4.233834 3.539257 1.200000 3.539257 2.382143 4.867989 3.161304 5.293066 4.600523 6.710266 5.825919 6.977778 9.280481 8.742970 0.000000 5.672784 5.672784 4.430149 6.721321 5.837565 3.054085 4.693472 2.316225 3.635203 1.200000 4.140000 2.316225 3.635203 3.054085 4.693472 4.430149 5.837565 6.721321 5.853082 0.000000 5.672784 5.672784 4.430149 5.837565 6.721321 4.693472 3.054085 3.635203 2.316225 4.140000 1.200000 3.635203 2.316225 4.693472 3.054085 4.430149 6.721321 5.837565 3.060815 5.340000 0.000000 8.377764 3.047226 6.977778 9.280481 8.742970 5.825919 6.710266 4.600523 5.293066 3.161304 4.867989 2.382143 3.539257 1.200000 3.539257 2.382143 2.870114 4.233834 7.664119 3.060815 5.853082 0.000000 2.7919162 0.3379719 0.3014769 0.0000 0.0000 0.0000 0.0000 -55.7715 -77.1980 -88.0558 -15.4645 0.0000 0.0000 17.9036 -3.5229 -14.3807 -15.4645 0.0000 0.0000 -837.4353 0.0000 0.0000 -386.3879 -154.8045 0.0000 -440.7331 0.0000 0.0000 0.0000 -11466.9489 -547.4813 -97.9985 -1263.6165 0.0000 -56.8056 0.0000 0.0000 0.0000 -2688.0013 -3010.7242 -129.2721 0.0000 0.0000 13.5645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1,2,7,14,11,10,3,16,9,12,8,13,6,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22C3C3C3HHN2C3C3C3C3C3C3C3C3N2C3HHHHHH/rB:;s1;s1;s1;s3;s3;s6;s7s8;s8;s9;s10;s11s12;s12;s13;s2s14s15;s2;s2;s7;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.277293 0.000000 1.361066 7.917690 0.000000 1.083852 9.922479 2.136791 0.000000 1.083468 9.824034 2.120645 1.864107 0.000000 2.406125 7.216589 1.392383 3.394263 2.646688 0.000000 2.514695 7.203296 1.446991 2.809003 3.475491 2.341014 0.000000 3.460883 5.919606 2.161794 4.296542 3.906156 1.321417 2.268580 0.000000 3.584917 5.843168 2.261527 4.096365 4.368055 2.334813 1.378241 1.486536 0.000000 4.780445 4.951950 3.536347 5.671949 5.073866 2.434357 3.603878 1.404231 2.517746 0.000000 4.951950 4.780445 3.652788 5.363360 5.766085 3.639890 2.555291 2.520689 1.400534 2.946313 0.000000 5.843168 3.584917 4.511528 6.616359 6.287426 3.652851 4.151829 2.394938 2.814306 1.400534 2.517746 0.000000 5.919606 3.460883 4.562920 6.490095 6.586256 4.132037 3.743792 2.823246 2.394938 2.520689 1.404231 1.486536 0.000000 7.203296 2.514695 5.881455 7.992673 7.599310 4.952902 5.509460 3.743792 4.151829 2.555291 3.603878 1.378241 2.268580 0.000000 7.216589 2.406125 5.865494 7.740138 7.904494 5.446928 4.952902 4.132037 3.652851 3.639890 2.434357 2.334813 1.321417 2.341014 0.000000 7.917690 1.361066 6.558693 8.575465 8.465375 5.865494 5.881455 4.562920 4.511528 3.652788 3.536347 2.261527 2.161794 1.446991 1.392383 0.000000 9.922479 1.083852 8.575465 10.639196 10.381369 7.740138 7.992673 6.490095 6.616359 5.363360 5.671949 4.096365 4.296542 2.809003 3.394263 2.136791 0.000000 9.824034 1.083468 8.465375 10.381369 10.454805 7.904494 7.599310 6.586256 6.287426 5.766085 5.073866 4.368055 3.906156 3.475491 2.646688 2.120645 1.864107 0.000000 2.910718 7.791882 2.258794 2.786991 3.978788 3.376695 1.082321 3.332382 2.213185 4.627340 3.013260 5.021314 4.362593 6.336977 5.439125 6.523627 8.659131 8.060543 0.000000 5.136891 5.452697 4.051206 6.127180 5.206738 2.736093 4.429019 2.161823 3.502211 1.084875 4.030993 2.186355 3.520988 2.940466 4.520374 4.263970 5.669160 6.373918 5.493872 0.000000 5.452697 5.136891 4.263970 5.669160 6.373918 4.520374 2.940466 3.520988 2.186355 4.030993 1.084875 3.502211 2.161823 4.429019 2.736093 4.051206 6.127180 5.206738 3.009066 5.115755 0.000000 7.791882 2.910718 6.523627 8.659131 8.060543 5.439125 6.336977 4.362593 5.021314 3.013260 4.627340 2.213185 3.332382 1.082321 3.376695 2.258794 2.786991 3.978788 7.232099 3.009066 5.493872 0.000000 2.8665343 0.3926337 0.3453329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 286 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.48D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 22 MxSgA2= 22. 1 2.3343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H N C C C C C C C C N C H H H H H H 13 13 13 1 1 14 13 13 13 13 13 13 13 13 14 13 1 1 1 1 1 1 0.05798 0.05798 -0.05747 -0.01014 -0.01010 0.04211 0.03398 -0.03951 -0.02899 0.04092 0.04092 -0.02899 -0.03951 0.03398 0.04211 -0.05747 -0.01014 -0.01010 -0.00504 -0.00609 -0.00609 -0.00504 32.59010 32.59010 -32.30585 -22.65496 -22.58261 6.80269 19.10199 -22.21082 -16.29554 22.99867 22.99867 -16.29554 -22.21082 19.10199 6.80269 -32.30585 -22.65495 -22.58261 -11.26648 -13.61611 -13.61611 -11.26648 11.62896 11.62896 -11.52753 -8.08385 -8.05804 2.42737 6.81606 -7.92537 -5.81465 8.20650 8.20650 -5.81465 -7.92537 6.81606 2.42737 -11.52753 -8.08385 -8.05804 -4.02016 -4.85857 -4.85857 -4.02016 10.87089 10.87089 -10.77607 -7.55688 -7.53275 2.26913 6.37174 -7.40873 -5.43561 7.67153 7.67153 -5.43561 -7.40873 6.37174 2.26913 -10.77607 -7.55688 -7.53275 -3.75809 -4.54184 -4.54184 -3.75809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.338947 -0.338947 0.145695 -0.013948 -0.012907 -0.471356 -0.174114 0.148781 0.123245 -0.219128 -0.219128 0.123245 0.148781 -0.174114 -0.471356 0.145695 -0.013948 -0.012907 -0.010651 -0.016978 -0.016978 -0.010651 -0.329273 -0.329273 0.124279 0.022253 0.021443 -0.483439 -0.174584 0.112969 0.098915 -0.216198 -0.216198 0.098915 0.112969 -0.174584 -0.483439 0.124279 0.022253 0.021443 0.016837 0.023110 0.023110 0.016837 0.668220 0.668220 -0.269973 -0.008305 -0.008536 0.954794 0.348698 -0.261750 -0.222160 0.435326 0.435326 -0.222160 -0.261750 0.348698 0.954794 -0.269973 -0.008305 -0.008536 -0.006186 -0.006132 -0.006132 -0.006186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000874 -0.000874 -0.007860 -0.032147 0.031247 -0.008520 0.003521 -0.002756 0.004879 -0.000560 -0.000560 0.004879 -0.002756 0.003521 -0.008520 -0.007860 -0.032147 0.031247 -0.008620 -0.001261 -0.001261 -0.008620 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.996 0.0893 0.0 -0.0893 0.996 0.0 0.0 0.0 1.0 -0.339 -0.3292 0.6682 -45.494 -44.175 89.669 -16.233 -15.763 31.996 -15.175 -14.735 29.91 1 C 13 0.996 0.0893 0.0 -0.0893 0.996 0.0 0.0 0.0 1.0 -0.339 -0.3292 0.6682 -45.494 -44.175 89.669 -16.233 -15.763 31.996 -15.175 -14.735 29.91 2 C 13 0.0 0.0 1.0 0.3113 0.9503 0.0 0.9503 -0.3113 0.0 -0.27 0.1217 0.1483 -36.228 16.331 19.896 -12.927 5.827 7.1 -12.084 5.448 6.637 3 C 13 0.8633 0.5047 0.0 0.0 0.0 1.0 -0.5047 0.8633 0.0 -0.0327 -0.0083 0.041 -17.469 -4.431 21.9 -6.233 -1.581 7.814 -5.827 -1.478 7.305 4 H 1 0.8607 -0.5091 0.0 0.0 0.0 1.0 0.5091 0.8607 0.0 -0.0314 -0.0085 0.0399 -16.747 -4.554 21.302 -5.976 -1.625 7.601 -5.586 -1.519 7.105 5 H 1 0.4591 0.8884 0.0 0.8884 -0.4591 0.0 0.0 0.0 1.0 -0.4878 -0.467 0.9548 -18.815 -18.009 36.824 -6.714 -6.426 13.14 -6.276 -6.007 12.283 6 N 14 -0.6831 0.7303 0.0 0.7303 0.6831 0.0 0.0 0.0 1.0 -0.1779 -0.1708 0.3487 -23.869 -22.922 46.792 -8.517 -8.179 16.697 -7.962 -7.646 15.608 7 C 13 0.0 0.0 1.0 0.0763 0.9971 0.0 0.9971 -0.0763 0.0 -0.2618 0.1128 0.149 -35.124 15.131 19.993 -12.533 5.399 7.134 -11.716 5.047 6.669 8 C 13 0.0 0.0 1.0 -0.1896 0.9819 0.0 0.9819 0.1896 0.0 -0.2222 0.098 0.1242 -29.812 13.147 16.665 -10.638 4.691 5.946 -9.944 4.385 5.559 9 C 13 0.9834 0.1814 0.0 -0.1814 0.9834 0.0 0.0 0.0 1.0 -0.2192 -0.2161 0.4353 -29.419 -28.998 58.417 -10.497 -10.347 20.844 -9.813 -9.673 19.486 10 C 13 0.9834 0.1814 0.0 -0.1814 0.9834 0.0 0.0 0.0 1.0 -0.2192 -0.2161 0.4353 -29.419 -28.998 58.417 -10.497 -10.347 20.844 -9.813 -9.673 19.486 11 C 13 0.0 0.0 1.0 -0.1896 0.9819 0.0 0.9819 0.1896 0.0 -0.2222 0.098 0.1242 -29.812 13.147 16.665 -10.638 4.691 5.946 -9.944 4.385 5.559 12 C 13 0.0 0.0 1.0 0.0763 0.9971 0.0 0.9971 -0.0763 0.0 -0.2618 0.1128 0.149 -35.124 15.131 19.993 -12.533 5.399 7.134 -11.716 5.047 6.669 13 C 13 -0.6831 0.7303 0.0 0.7303 0.6831 0.0 0.0 0.0 1.0 -0.1779 -0.1708 0.3487 -23.869 -22.922 46.792 -8.517 -8.179 16.697 -7.962 -7.646 15.608 14 C 13 0.4591 0.8884 0.0 0.8884 -0.4591 0.0 0.0 0.0 1.0 -0.4878 -0.467 0.9548 -18.815 -18.009 36.824 -6.714 -6.426 13.14 -6.276 -6.007 12.283 15 N 14 0.0 0.0 1.0 0.3113 0.9503 0.0 0.9503 -0.3113 0.0 -0.27 0.1217 0.1483 -36.228 16.331 19.896 -12.927 5.827 7.1 -12.084 5.448 6.637 16 C 13 0.8633 0.5047 0.0 0.0 0.0 1.0 -0.5047 0.8633 0.0 -0.0327 -0.0083 0.041 -17.469 -4.431 21.9 -6.233 -1.581 7.814 -5.827 -1.478 7.305 17 H 1 0.8607 -0.5091 0.0 0.0 0.0 1.0 0.5091 0.8607 0.0 -0.0314 -0.0085 0.0399 -16.747 -4.554 21.302 -5.976 -1.625 7.601 -5.586 -1.519 7.105 18 H 1 0.961 0.2764 0.0 0.0 0.0 1.0 -0.2764 0.961 0.0 -0.0131 -0.0062 0.0193 -7.006 -3.301 10.306 -2.5 -1.178 3.678 -2.337 -1.101 3.438 19 H 1 0.9995 0.0314 0.0 0.0 0.0 1.0 -0.0314 0.9995 0.0 -0.017 -0.0061 0.0231 -9.08 -3.272 12.352 -3.24 -1.167 4.407 -3.029 -1.091 4.12 20 H 1 0.9995 0.0314 0.0 0.0 0.0 1.0 -0.0314 0.9995 0.0 -0.017 -0.0061 0.0231 -9.08 -3.272 12.352 -3.24 -1.167 4.407 -3.029 -1.091 4.12 21 H 1 -2.52659902e-07 -1.39943568e-08 -1.18160515e-15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 1 1 7 6 6 6 6 6 6 6 6 7 6 1 1 1 1 1 1 0.021425325 -0.007769247 0.000000000 -0.021425322 0.007769247 0.000000000 0.009688247 -0.012572104 0.000000000 0.030441479 -0.052060172 0.000000000 0.029970378 0.052304483 0.000000000 0.034367165 0.030751029 0.000000000 0.026410479 0.022618436 0.000000000 -0.044640515 -0.017003987 0.000000000 -0.007568391 0.035096555 0.000000000 -0.013566958 -0.023306659 0.000000000 0.013566960 0.023306659 0.000000000 0.007568387 -0.035096555 0.000000000 0.044640510 0.017003984 0.000000000 -0.026410479 -0.022618435 0.000000000 -0.034367165 -0.030751021 0.000000000 -0.009688244 0.012572100 0.000000000 -0.030441479 0.052060171 0.000000000 -0.029970378 -0.052304482 0.000000000 0.019469000 -0.056500565 0.000000000 -0.001737009 0.058536648 0.000000000 0.001737009 -0.058536648 0.000000000 -0.019468999 0.056500562 0.000000000 0.058536648 0.026214281 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 2.2730 2.1773 2.1841 2.1798 2.1785 open 1 1 1 -570.935921053221 -570.935929698222 -0.000008645001 -570.935929956220 -0.000000257998 -570.935930147959 -0.000000191739 -570.935930191873 -0.000000043914 -570.935930210495 -0.000000018622 -570.935930225349 -0.000000014854 -570.935930227061 -0.000000001712 -570.935930227650 -0.000000000589 -570.935930227696 -0.000000000046 -570.935930227700 -0.000000000004 -570.935930228 11 2.1784 5.689553578481e+02 -2.857358937841e+03 9.526300055941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274954 IEndB= 274954 NGot= 33554432 MDV= 33380509 LenX= 33380509 LenY= 33295968 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. 2.1784 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.377911 -14.377909 -10.268226 -10.268217 -10.265912 -10.265911 -10.254272 -10.254263 -10.248907 -10.248901 -10.248138 -10.248138 -10.247268 -10.247267 -1.002788 -0.995198 -0.869585 -0.840758 -0.812827 -0.800214 -0.759108 -0.749304 -0.669973 -0.623765 -0.608888 -0.580765 -0.571287 -0.529261 -0.521300 -0.506910 -0.478516 -0.468091 -0.458926 -0.448817 -0.432091 -0.431655 -0.420479 -0.406835 -0.396804 -0.377963 -0.350212 -0.347347 -0.297894 -0.291792 -0.291702 -0.288055 -0.221290 -0.220512 -0.100480 -0.008341 0.056905 0.065092 0.068271 0.081548 0.083202 0.085316 0.085864 0.106894 0.109984 0.122487 0.126869 0.170933 0.194633 0.196650 0.211836 0.226327 0.236190 0.268178 0.269848 0.287699 0.303616 0.314080 0.331881 0.332466 0.336414 0.347346 0.356157 0.367350 0.370158 0.389644 0.390599 0.401694 0.407127 0.414241 0.427757 0.430640 0.446985 0.468282 0.469251 0.479941 0.484324 0.486303 0.499156 0.505235 0.517425 0.542922 0.545501 0.569136 0.580301 0.591292 0.594475 0.595947 0.622437 0.632891 0.633517 0.643476 0.659057 0.665708 0.674420 0.688774 0.688947 0.693300 0.716325 0.730334 0.740335 0.742571 0.756267 0.757595 0.769430 0.776729 0.784525 0.810395 0.815894 0.836115 0.856809 0.869701 0.912530 0.916508 0.945661 0.956619 0.962724 0.989891 1.010909 1.012841 1.029503 1.037415 1.070726 1.072074 1.080574 1.115759 1.117895 1.119680 1.140539 1.165130 1.206455 1.215469 1.231090 1.233783 1.257524 1.269491 1.296079 1.296496 1.324812 1.328825 1.406204 1.408131 1.450562 1.466061 1.482708 1.483941 1.485469 1.489881 1.534196 1.570480 1.586920 1.612269 1.659418 1.676087 1.677776 1.709801 1.719227 1.743996 1.750421 1.772463 1.778611 1.821995 1.833112 1.841208 1.873024 1.883550 1.904177 1.923057 1.939020 1.995712 2.008940 2.015109 2.026182 2.068591 2.081086 2.087920 2.167148 2.220897 2.233908 2.235621 2.260427 2.267197 2.268098 2.290467 2.340690 2.365347 2.394189 2.418538 2.438935 2.446427 2.451014 2.474179 2.476993 2.499779 2.574978 2.579599 2.597785 2.642106 2.662244 2.663488 2.696623 2.738471 2.783758 2.786059 2.807328 2.843987 2.895813 2.904685 2.916563 2.950550 2.954606 2.978977 3.002442 3.004355 3.039464 3.052482 3.103060 3.139071 3.186101 3.201712 3.250388 3.285035 3.287789 3.305613 3.339911 3.364000 3.375402 3.385881 3.407472 3.442011 3.446135 3.461664 3.680507 3.683034 3.737173 3.823724 3.847098 3.847164 3.867267 3.939678 4.021486 4.251994 4.388171 4.446141 4.501654 4.733984 5.125434 5.177269 23.420826 23.529420 23.652779 23.746256 23.927423 23.940811 24.103535 24.123767 24.183990 24.193197 24.235255 24.238711 35.728550 35.758015 22.065357 22.065829 15.971001 15.971931 15.972722 15.972837 15.963845 15.964597 15.969745 15.970377 15.965580 15.965593 15.965850 15.965900 1.724792 1.772739 1.600578 1.675942 1.742016 1.608538 1.537865 1.790568 1.682991 1.359019 1.607117 1.499956 1.412461 1.389669 1.457851 1.205692 1.225577 1.303424 0.999497 1.617724 1.367553 1.108550 1.518495 1.617521 1.606505 1.512806 1.094511 1.147530 1.894834 1.396955 1.854877 1.148045 1.484744 1.272387 1.399134 1.471943 1.679263 0.624001 0.627888 1.551589 0.675574 0.663354 1.669276 0.733311 0.712816 0.799604 0.791706 1.806108 1.386371 1.532654 1.174389 1.336693 1.570983 1.216195 1.655274 1.225529 1.518970 1.416173 1.600648 1.642739 1.402438 1.266717 1.538875 1.461765 1.260063 1.916421 1.362990 1.555387 2.512810 1.356284 1.347148 1.673944 1.919214 1.397805 1.403513 2.010433 1.830483 2.073829 2.045187 1.551952 2.000214 2.338893 1.463812 1.534805 2.136123 1.466370 1.813723 2.068082 2.451508 2.273512 2.353355 1.542956 2.271311 2.211402 1.861557 2.072600 1.547381 2.260635 2.057838 2.632934 2.281612 1.953496 1.909879 2.302401 2.061088 2.014678 2.203620 2.335431 2.113306 1.829607 2.652506 2.530270 1.989783 2.056202 2.243157 1.967264 2.105017 1.693692 2.286237 2.024205 2.185030 2.159489 2.063799 2.232065 2.053515 1.915949 2.089822 2.149715 2.122735 2.189574 2.237580 2.219064 2.611948 2.268821 2.290153 2.206681 2.385025 2.721538 2.340523 2.355965 2.799696 3.079038 2.536873 2.842763 2.733007 2.665129 2.628575 2.579497 2.591762 2.884130 2.658841 2.864025 2.877535 3.015815 3.291977 3.171124 2.960892 3.218017 2.966024 3.137099 3.192426 2.999305 3.395933 3.251858 3.278004 3.220804 3.266939 3.655435 3.198831 3.118374 3.528368 3.154709 3.851766 3.813240 3.823558 3.622744 4.109018 4.147815 3.917453 4.544930 4.105446 3.973787 3.652562 4.274643 4.332932 4.545594 4.227871 4.390128 4.518707 4.406787 4.363361 4.257968 4.414078 4.310720 4.532447 5.688764 6.081151 5.843267 4.816422 4.807726 5.971879 4.377512 5.827324 5.956264 4.988184 6.319002 5.248599 6.145652 6.350579 6.234984 4.844177 5.449404 6.377998 5.605824 5.987283 6.537056 5.484831 6.272226 6.532436 6.728101 6.456197 6.673278 6.472397 6.717615 6.701733 7.112384 7.129347 6.650567 6.967694 7.171225 6.769781 6.488665 7.335031 7.415909 7.532496 7.715539 7.471009 8.907603 8.906610 7.432002 7.882888 7.603947 8.075901 8.950579 8.288251 7.902629 9.500711 9.500343 60.146926 60.179757 60.229900 60.256304 60.319077 60.332712 60.367948 60.402015 60.428255 60.422345 60.416933 60.415255 89.009226 89.012507 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.370949 -14.370947 -10.271200 -10.271190 -10.269312 -10.269311 -10.251878 -10.251870 -10.247281 -10.247276 -10.241544 -10.241544 -10.241028 -10.241028 -0.996466 -0.987985 -0.862406 -0.830953 -0.802546 -0.793964 -0.743289 -0.732226 -0.662762 -0.617091 -0.605810 -0.576999 -0.567229 -0.525663 -0.517322 -0.501232 -0.474502 -0.463150 -0.447944 -0.445008 -0.429941 -0.417579 -0.416984 -0.403728 -0.392637 -0.376570 -0.327059 -0.316573 -0.290497 -0.285394 -0.271688 -0.253398 -0.115567 -0.115183 -0.062431 0.019939 0.059887 0.067740 0.071315 0.085995 0.088230 0.098294 0.103080 0.109615 0.112624 0.125095 0.129781 0.176435 0.192760 0.197975 0.211972 0.225985 0.236773 0.268955 0.272621 0.289264 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