Gaussian 09 GINC-G1NODEN8 G2RSANTIAGO prusses ES64L-G09RevD.01 15-Jun-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 28 28 (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 260.1608 0 3 AuxInfo=1/0/N:1,14,3,4,11,12,2,13,5,6,9,10,7,8,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:28C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s3;s4;s11;s12;s1;s1;s14;s14;s7;s8;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-27351.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/PROTECTED_COUPLERS/01_alpha int=/scratch/g2rsantiago/c01_T_go.int scr=/scratch/g2rsantiago/c01_T_go.scr rwf=/scratch/g2rsantiago/c01_T_go.rwf d2e=/scratch/g2rsantiago/c01_T_go.d2e nproc=6 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 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 16 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 0 0 0 0 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 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 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 23 23 24 24 2 19 20 3 4 5 15 6 16 6 7 8 9 23 10 24 10 11 12 13 17 13 18 14 21 22 25 26 27 28 1.45 1.2 1.2 1.45 1.45 1.45 1.2 1.45 1.2 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.2 1.45 1.2 1.45 1.2 1.2 1.4 1.4 1.4 1.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 2 2 19 1 1 3 2 2 5 2 2 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 9 9 13 10 10 13 11 11 12 13 13 21 7 7 25 8 8 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 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 23 23 23 24 24 24 19 20 20 3 4 4 5 15 15 6 16 16 6 7 7 5 8 8 9 23 23 10 24 24 10 11 11 9 12 12 13 17 17 13 18 18 12 14 14 21 22 22 25 26 26 27 28 28 120.0 120.0 120.0 126.0 126.0 108.0 108.0 126.0 126.0 108.0 126.0 126.0 108.0 132.0 120.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 132.0 108.0 120.0 132.0 108.0 108.0 126.0 126.0 108.0 126.0 126.0 108.0 126.0 126.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 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 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 19 19 20 20 1 1 4 4 1 1 3 3 2 2 15 15 2 2 16 16 3 3 7 7 3 3 6 6 4 4 5 5 5 5 23 23 5 5 9 9 6 6 24 24 6 6 10 10 7 7 11 11 7 7 10 10 8 8 9 9 9 9 17 17 10 10 18 18 11 11 12 12 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 23 23 23 23 10 10 10 10 24 24 24 24 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 3 4 3 4 5 15 5 15 6 16 6 16 6 7 6 7 5 8 5 8 4 8 4 8 9 23 9 23 10 24 10 24 10 11 10 11 25 26 25 26 9 12 9 12 27 28 27 28 8 12 8 12 13 17 13 17 13 18 13 18 12 14 12 14 11 14 11 14 21 22 21 22 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 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 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 0.10000e-02 0.10000e-05 F 28 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= 384 RedAO= T EigKep= 1.02D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Berny optimization. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01030 0.01030 0.01030 0.01030 0.01295 0.01325 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.13720 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.18365 0.23271 0.23453 0.24089 0.24143 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24773 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.26471 0.29928 0.33032 0.34471 0.34789 0.34972 0.36157 0.37117 0.37202 0.38239 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38260 0.40293 0.45621 0.45621 0.45621 0.47151 0.77003 -1.03208750e-06 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 R26 R27 R28 R29 R30 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 A43 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.56659 2.05025 2.05025 2.72813 2.72813 2.61072 2.03526 2.61072 2.03526 2.82836 2.66182 2.66182 2.66182 2.75308 2.66182 2.75308 2.82836 2.61072 2.61072 2.72813 2.03526 2.72813 2.03526 2.56659 2.05025 2.05025 2.30095 2.30095 2.30095 2.30095 2.11752 2.11752 2.04814 2.20064 2.20064 1.88191 1.89303 2.18522 2.20493 1.89303 2.18522 2.20493 1.87840 2.30989 2.09489 1.87840 2.30989 2.09489 2.09341 2.09489 2.09489 2.09341 2.09489 2.09489 2.09489 2.30989 1.87840 2.09489 2.30989 1.87840 1.89303 2.20493 2.18522 1.89303 2.20493 2.18522 1.88191 2.20064 2.20064 2.11752 2.11752 2.04814 2.06071 2.06071 2.16177 2.06071 2.06071 2.16177 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 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 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 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 -0.00011 -0.00009 -0.00009 -0.00015 -0.00015 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00016 0.00003 -0.00016 0.00003 -0.00004 -0.00004 -0.00015 -0.00001 -0.00015 -0.00001 -0.00011 -0.00009 -0.00009 -0.00023 -0.00023 -0.00023 -0.00023 -0.00004 -0.00004 0.00009 -0.00007 -0.00007 0.00014 -0.00006 0.00005 0.00002 -0.00006 0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00002 0.00005 -0.00006 0.00002 0.00005 0.00014 -0.00007 -0.00007 -0.00004 -0.00004 0.00009 0.00011 0.00011 -0.00022 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00003 0.00001 0.00001 -0.00007 0.00005 -0.00007 0.00005 -0.00008 0.00005 0.00005 0.00005 -0.00010 0.00005 -0.00010 -0.00008 -0.00007 -0.00007 0.00001 0.00005 0.00001 0.00005 -0.00011 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00003 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00002 -0.00018 0.00016 0.00002 -0.00018 0.00016 -0.00032 0.00016 0.00016 -0.00032 0.00016 0.00016 0.00016 -0.00018 0.00002 0.00016 -0.00018 0.00002 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00007 0.00007 -0.00014 0.00007 0.00007 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00038 -0.00038 -0.00041 -0.00041 0.00004 -0.00006 0.00004 -0.00006 0.00007 0.00006 0.00006 0.00006 -0.00050 0.00006 -0.00050 0.00007 0.00004 0.00004 -0.00041 -0.00006 -0.00041 -0.00006 -0.00008 -0.00038 -0.00038 -0.00015 -0.00015 -0.00015 -0.00015 -0.00026 -0.00026 0.00053 -0.00027 -0.00027 0.00054 -0.00029 0.00020 0.00010 -0.00029 0.00020 0.00010 0.00002 0.00017 -0.00019 0.00002 0.00017 -0.00019 0.00038 -0.00019 -0.00019 0.00038 -0.00019 -0.00019 -0.00019 0.00017 0.00002 -0.00019 0.00017 0.00002 -0.00029 0.00010 0.00020 -0.00029 0.00010 0.00020 0.00054 -0.00027 -0.00027 -0.00026 -0.00026 0.00053 0.00023 0.00023 -0.00045 0.00023 0.00023 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 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 -0.00018 -0.00034 -0.00034 -0.00040 -0.00040 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00011 0.00011 0.00011 -0.00060 0.00011 -0.00060 -0.00001 -0.00003 -0.00003 -0.00040 0.00000 -0.00040 -0.00001 -0.00018 -0.00034 -0.00034 -0.00019 -0.00019 -0.00019 -0.00019 -0.00029 -0.00029 0.00059 -0.00026 -0.00026 0.00051 -0.00030 0.00027 0.00003 -0.00030 0.00027 0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00030 0.00003 0.00027 -0.00030 0.00003 0.00027 0.00051 -0.00026 -0.00026 -0.00029 -0.00029 0.00059 0.00030 0.00030 -0.00060 0.00030 0.00030 -0.00060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 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 2.56640 2.04990 2.04990 2.72773 2.72773 2.61069 2.03525 2.61069 2.03525 2.82835 2.66192 2.66192 2.66192 2.75248 2.66192 2.75248 2.82835 2.61069 2.61069 2.72773 2.03525 2.72773 2.03525 2.56640 2.04990 2.04990 2.30076 2.30076 2.30076 2.30076 2.11723 2.11723 2.04872 2.20038 2.20038 1.88242 1.89273 2.18549 2.20496 1.89273 2.18549 2.20496 1.87845 2.30988 2.09485 1.87845 2.30988 2.09485 2.09348 2.09485 2.09485 2.09348 2.09485 2.09486 2.09485 2.30988 1.87845 2.09485 2.30988 1.87845 1.89273 2.20496 2.18549 1.89273 2.20496 2.18549 1.88242 2.20038 2.20038 2.11723 2.11723 2.04872 2.06100 2.06100 2.16118 2.06100 2.06100 2.16118 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 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00005 -3.14154 3.14154 0.00005 0.00000 3.14159 -3.14159 0.00000 -0.00003 -3.14156 3.14156 0.00003 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000067 0.001600 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.455486e-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 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 23 23 24 24 2 19 20 3 4 5 15 6 16 6 7 8 9 23 10 24 10 11 12 13 17 13 18 14 21 22 25 26 27 28 1.3582 1.0849 1.0849 1.4437 1.4437 1.3815 1.077 1.3815 1.077 1.4967 1.4086 1.4086 1.4086 1.4569 1.4086 1.4569 1.4967 1.3815 1.3815 1.4437 1.077 1.4437 1.077 1.3582 1.0849 1.0849 1.2176 1.2176 1.2176 1.2176 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A43 A44 A45 A46 A47 A48 2 2 19 1 1 3 2 2 5 2 2 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 9 9 13 10 10 13 11 11 12 13 13 21 7 7 25 8 8 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 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 23 23 23 24 24 24 19 20 20 3 4 4 5 15 15 6 16 16 6 7 7 5 8 8 9 23 23 10 24 24 10 11 11 9 12 12 13 17 17 13 18 18 12 14 14 21 22 22 25 26 26 27 28 28 121.3252 121.3252 117.3496 126.0874 126.0874 107.8252 108.4627 125.204 126.3333 108.4627 125.204 126.3333 107.6247 132.3471 120.0282 107.6247 132.3472 120.0282 119.9436 120.0282 120.0282 119.9436 120.0282 120.0282 120.0282 132.3472 107.6247 120.0282 132.3471 107.6247 108.4627 126.3333 125.204 108.4627 126.3333 125.204 107.8252 126.0874 126.0874 121.3252 121.3252 117.3496 118.0697 118.0697 123.8605 118.0698 118.0697 123.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 19 19 20 20 1 1 4 4 1 1 3 3 2 2 15 15 2 2 16 16 3 3 7 7 3 3 6 6 4 4 5 5 5 5 23 23 5 5 9 9 6 6 24 24 6 6 10 10 7 7 11 11 7 7 10 10 8 8 9 9 9 9 17 17 10 10 18 18 11 11 12 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 23 23 23 23 10 10 10 10 24 24 24 24 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 3 4 3 4 5 15 5 15 6 16 6 16 6 7 6 7 5 8 5 8 4 8 4 8 9 23 9 23 10 24 10 24 10 11 10 11 25 26 25 26 9 12 9 12 27 28 27 28 8 12 8 12 13 17 13 17 13 18 13 18 12 14 12 14 11 14 11 14 21 22 21 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 0.0 180.0 0.0 180.0 -180.0 0.0 0.0003 -180.0003 180.0003 -0.0003 0.0 180.0 -180.0 0.0 0.0002 -180.0002 180.0002 -0.0002 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 260.1608 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1.077011 3.373068 2.198117 4.642576 2.973547 5.043259 4.346101 6.371695 5.513051 6.638690 7.933696 4.373515 0.000000 7.933696 6.638690 5.513051 6.371694 4.346101 5.043259 2.973547 4.642576 2.198117 3.373068 1.077011 3.371158 2.244286 2.872792 5.763309 7.234871 0.000000 7.933696 6.638690 6.371694 5.513051 5.043259 4.346101 4.642576 2.973547 3.373068 2.198117 3.371158 1.077011 2.244286 2.872792 7.234871 5.763309 4.373515 0.000000 1.084945 2.133996 2.782938 3.474151 4.093157 4.419073 5.334819 5.817877 6.530732 6.739787 7.848644 8.119494 8.744575 10.096131 2.734675 3.947801 8.286780 8.762272 0.000000 1.084945 2.133996 3.474151 2.782938 4.419073 4.093157 5.817877 5.334819 6.739787 6.530732 8.119495 7.848644 8.744575 10.096131 3.947801 2.734675 8.762272 8.286780 1.853585 0.000000 10.096131 8.744575 7.848644 8.119495 6.530732 6.739787 5.334819 5.817877 4.093157 4.419073 2.782938 3.474151 2.133996 1.084945 8.286780 8.762272 2.734675 3.947801 10.617560 10.778142 0.000000 10.096131 8.744575 8.119494 7.848644 6.739787 6.530732 5.817877 5.334819 4.419073 4.093157 3.474152 2.782938 2.133996 1.084945 8.762272 8.286780 3.947801 2.734675 10.778142 10.617560 1.853585 0.000000 5.566068 4.465131 3.077650 4.801278 2.482014 3.856364 1.456867 4.363347 2.482014 3.856364 3.077650 4.801279 4.465131 5.566068 2.971055 5.855080 2.971055 5.855080 5.667158 6.550186 5.667158 6.550187 0.000000 5.566069 4.465132 4.801279 3.077650 3.856364 2.482014 4.363347 1.456867 3.856364 2.482014 4.801278 3.077649 4.465130 5.566067 5.855080 2.971056 5.855079 2.971054 6.550187 5.667159 6.550186 5.667157 5.820214 0.000000 5.059937 4.180631 2.739081 4.874076 2.738544 4.233890 2.296615 5.051857 3.569392 4.813186 4.289759 5.886942 5.659643 6.781866 2.224089 5.950874 4.163011 6.913537 4.946160 6.113653 6.875995 7.758322 1.217611 6.482805 0.000000 6.781866 5.659642 4.289759 5.886941 3.569392 4.813186 2.296615 5.051857 2.738544 4.233890 2.739082 4.874076 4.180632 5.059938 4.163011 6.913537 2.224090 5.950875 6.875995 7.758322 4.946161 6.113654 1.217611 6.482804 2.148781 0.000000 5.059939 4.180633 4.874077 2.739083 4.233891 2.738545 5.051858 2.296615 4.813186 3.569392 5.886941 4.289758 5.659642 6.781865 5.950876 2.224092 6.913537 4.163010 6.113655 4.946162 7.758321 6.875994 6.482805 1.217611 6.966099 7.289978 0.000000 6.781867 5.659643 5.886942 4.289760 4.813186 3.569392 5.051857 2.296615 4.233889 2.738543 4.874074 2.739080 4.180630 5.059936 6.913537 4.163012 5.950873 2.224088 7.758323 6.875996 6.113652 4.946158 6.482804 1.217611 7.289977 6.966097 2.148781 0.000000 0.4286531 0.3567485 0.1947047 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= 395 396 396 396 396 MxSgAt= 28 MxSgA2= 28. 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= 384 RedAO= T EigKep= 7.15D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 399 399 399 399 399 MxSgAt= 28 MxSgA2= 28. 1 2.2112 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 C C C C C C C C C C C C C C H H H H H H H H N N O O O O 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 17 17 17 17 0.04466 -0.04139 0.03099 0.03099 -0.02289 -0.02289 0.03044 0.03044 -0.02289 -0.02289 0.03099 0.03099 -0.04139 0.04466 -0.00551 -0.00551 -0.00551 -0.00551 -0.00800 -0.00800 -0.00800 -0.00800 -0.01778 -0.01778 0.00420 0.00420 0.00420 0.00420 25.10085 -23.26421 17.42018 17.42018 -12.86688 -12.86688 17.11215 17.11215 -12.86688 -12.86688 17.42018 17.42018 -23.26421 25.10085 -12.32217 -12.32217 -12.32217 -12.32217 -17.88023 -17.88023 -17.88023 -17.88023 -2.87164 -2.87164 -1.27193 -1.27193 -1.27193 -1.27193 8.95661 -8.30125 6.21595 6.21595 -4.59122 -4.59122 6.10604 6.10604 -4.59122 -4.59122 6.21595 6.21595 -8.30125 8.95661 -4.39686 -4.39686 -4.39686 -4.39686 -6.38011 -6.38011 -6.38011 -6.38011 -1.02467 -1.02467 -0.45386 -0.45386 -0.45386 -0.45386 8.37274 -7.76011 5.81075 5.81075 -4.29193 -4.29193 5.70800 5.70800 -4.29193 -4.29193 5.81075 5.81075 -7.76011 8.37274 -4.11023 -4.11023 -4.11023 -4.11023 -5.96420 -5.96420 -5.96420 -5.96420 -0.95788 -0.95788 -0.42427 -0.42427 -0.42427 -0.42427 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 -0.266502 0.113659 -0.178623 -0.178623 0.095942 0.095942 -0.146029 -0.146029 0.095942 0.095942 -0.178623 -0.178623 0.113659 -0.266502 -0.010033 -0.010033 -0.010033 -0.010033 -0.009981 -0.009981 -0.009981 -0.009981 0.004165 0.004165 -0.225470 -0.225469 -0.225470 -0.225469 -0.258568 0.095434 -0.177378 -0.177378 0.078875 0.078875 -0.150347 -0.150347 0.078875 0.078875 -0.177378 -0.177378 0.095434 -0.258568 0.016850 0.016850 0.016850 0.016850 0.016972 0.016972 0.016972 0.016972 -0.003394 -0.003394 -0.232631 -0.232631 -0.232631 -0.232631 0.525070 -0.209093 0.356001 0.356001 -0.174817 -0.174817 0.296376 0.296376 -0.174817 -0.174817 0.356001 0.356001 -0.209093 0.525070 -0.006817 -0.006817 -0.006817 -0.006817 -0.006991 -0.006991 -0.006991 -0.006991 -0.000771 -0.000771 0.458101 0.458100 0.458101 0.458100 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 0.000000 0.000000 0.003570 -0.003570 0.003610 -0.003610 0.000000 0.000000 -0.003610 0.003610 -0.003570 0.003570 0.000000 0.000000 -0.007466 0.007466 0.007466 -0.007466 -0.025047 0.025047 0.025047 -0.025047 0.000000 0.000000 -0.000715 0.000715 0.000715 -0.000715 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -0.2665 -0.2586 0.5251 -35.762 -34.697 70.459 -12.761 -12.381 25.142 -11.929 -11.574 23.503 1 C 13 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -0.2091 0.0954 0.1137 -28.058 12.806 15.252 -10.012 4.57 5.442 -9.359 4.272 5.088 2 C 13 0.7654 -0.6435 0.0 0.6435 0.7654 0.0 0.0 0.0 1.0 -0.1816 -0.1744 0.356 -24.372 -23.4 47.772 -8.697 -8.35 17.046 -8.13 -7.805 15.935 3 C 13 0.7654 0.6435 0.0 -0.6435 0.7654 0.0 0.0 0.0 1.0 -0.1816 -0.1744 0.356 -24.372 -23.4 47.772 -8.697 -8.35 17.046 -8.13 -7.805 15.935 4 C 13 0.0 0.0 1.0 -0.1987 0.9801 0.0 0.9801 0.1987 0.0 -0.1748 0.0781 0.0967 -23.459 10.486 12.973 -8.371 3.742 4.629 -7.825 3.498 4.327 5 C 13 0.0 0.0 1.0 0.1987 0.9801 0.0 0.9801 -0.1987 0.0 -0.1748 0.0781 0.0967 -23.459 10.486 12.973 -8.371 3.742 4.629 -7.825 3.498 4.327 6 C 13 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -0.1503 -0.146 0.2964 -20.175 -19.596 39.771 -7.199 -6.992 14.191 -6.73 -6.536 13.266 7 C 13 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -0.1503 -0.146 0.2964 -20.175 -19.596 39.771 -7.199 -6.992 14.191 -6.73 -6.536 13.266 8 C 13 0.0 0.0 1.0 0.1987 0.9801 0.0 0.9801 -0.1987 0.0 -0.1748 0.0781 0.0967 -23.459 10.486 12.973 -8.371 3.742 4.629 -7.825 3.498 4.327 9 C 13 0.0 0.0 1.0 -0.1987 0.9801 0.0 0.9801 0.1987 0.0 -0.1748 0.0781 0.0967 -23.459 10.486 12.973 -8.371 3.742 4.629 -7.825 3.498 4.327 10 C 13 0.7654 0.6435 0.0 -0.6435 0.7654 0.0 0.0 0.0 1.0 -0.1816 -0.1744 0.356 -24.372 -23.4 47.772 -8.697 -8.35 17.046 -8.13 -7.805 15.935 11 C 13 0.7654 -0.6435 0.0 0.6435 0.7654 0.0 0.0 0.0 1.0 -0.1816 -0.1744 0.356 -24.372 -23.4 47.772 -8.697 -8.35 17.046 -8.13 -7.805 15.935 12 C 13 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 -0.2091 0.0954 0.1137 -28.058 12.806 15.252 -10.012 4.57 5.442 -9.359 4.272 5.088 13 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -0.2665 -0.2586 0.5251 -35.762 -34.697 70.459 -12.761 -12.381 25.142 -11.929 -11.574 23.503 14 C 13 0.968 0.2508 0.0 0.0 0.0 1.0 -0.2508 0.968 0.0 -0.012 -0.0068 0.0188 -6.385 -3.637 10.023 -2.278 -1.298 3.576 -2.13 -1.213 3.343 15 H 1 0.968 -0.2508 0.0 0.0 0.0 1.0 0.2508 0.968 0.0 -0.012 -0.0068 0.0188 -6.385 -3.637 10.023 -2.278 -1.298 3.576 -2.13 -1.213 3.343 16 H 1 0.968 -0.2508 0.0 0.0 0.0 1.0 0.2508 0.968 0.0 -0.012 -0.0068 0.0188 -6.385 -3.637 10.023 -2.278 -1.298 3.576 -2.13 -1.213 3.343 17 H 1 0.968 0.2508 0.0 0.0 0.0 1.0 -0.2508 0.968 0.0 -0.012 -0.0068 0.0188 -6.385 -3.637 10.023 -2.278 -1.298 3.576 -2.13 -1.213 3.343 18 H 1 0.8584 0.5129 0.0 0.0 0.0 1.0 -0.5129 0.8584 0.0 -0.0249 -0.007 0.0319 -13.31 -3.73 17.04 -4.749 -1.331 6.08 -4.44 -1.244 5.684 19 H 1 0.8584 -0.5129 0.0 0.0 0.0 1.0 0.5129 0.8584 0.0 -0.0249 -0.007 0.0319 -13.31 -3.73 17.04 -4.749 -1.331 6.08 -4.44 -1.244 5.684 20 H 1 0.8584 -0.5129 0.0 0.0 0.0 1.0 0.5129 0.8584 0.0 -0.0249 -0.007 0.0319 -13.31 -3.73 17.04 -4.749 -1.331 6.08 -4.44 -1.244 5.684 21 H 1 0.8584 0.5129 0.0 0.0 0.0 1.0 -0.5129 0.8584 0.0 -0.0249 -0.007 0.0319 -13.31 -3.73 17.04 -4.749 -1.331 6.08 -4.44 -1.244 5.684 22 H 1 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 -0.0034 -8.0E-4 0.0042 -0.131 -0.03 0.161 -0.047 -0.011 0.057 -0.044 -0.01 0.054 23 N 14 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 -0.0034 -8.0E-4 0.0042 -0.131 -0.03 0.161 -0.047 -0.011 0.057 -0.044 -0.01 0.054 24 N 14 0.0984 0.9951 0.0 0.9951 -0.0984 0.0 0.0 0.0 1.0 -0.2327 -0.2254 0.4581 16.838 16.31 -33.148 6.008 5.82 -11.828 5.617 5.44 -11.057 25 O 17 -0.0984 0.9951 0.0 0.9951 0.0984 0.0 0.0 0.0 1.0 -0.2327 -0.2254 0.4581 16.838 16.31 -33.148 6.008 5.82 -11.828 5.617 5.44 -11.057 26 O 17 -0.0984 0.9951 0.0 0.9951 0.0984 0.0 0.0 0.0 1.0 -0.2327 -0.2254 0.4581 16.838 16.31 -33.148 6.008 5.82 -11.828 5.617 5.44 -11.057 27 O 17 -8.11471639e-06 -7.60280727e-13 -4.49886274e-15 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 8 8 8 8 0.015374694 -0.000000002 0.000000000 -0.046085155 0.000000000 0.000000000 0.016870860 0.040755847 0.000000000 0.016870863 -0.040755856 0.000000000 -0.021252500 0.044369166 0.000000000 -0.021252504 -0.044369170 0.000000000 -0.000000010 0.013063322 0.000000000 -0.000000004 -0.013063322 0.000000000 0.021252473 0.044369149 0.000000000 0.021252469 -0.044369145 0.000000000 -0.016870847 0.040755801 0.000000000 -0.016870844 -0.040755792 0.000000000 0.046085166 0.000000000 0.000000000 -0.015374657 0.000000002 0.000000000 0.021849082 -0.060601571 0.000000000 0.021849084 0.060601580 0.000000000 -0.021849064 -0.060601502 0.000000000 -0.021849062 0.060601493 0.000000000 0.028157566 -0.052444213 0.000000000 0.028157566 0.052444215 0.000000000 -0.028157552 -0.052444181 0.000000000 -0.028157552 0.052444179 0.000000000 -0.000000182 0.103494428 0.000000000 -0.000000263 -0.103494428 0.000000000 0.119653675 -0.070370307 0.000000000 -0.119653521 -0.070370250 0.000000000 0.119653709 0.070370319 0.000000000 -0.119653487 0.070370238 0.000000000 0.119653709 0.042509981 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 2.1828 2.1379 2.1510 2.1461 2.1481 open 1 1 1 -947.558160191840 -947.558171768225 -0.000011576385 -947.558171486361 0.000000281864 -947.558172462978 -0.000000976617 -947.558172532044 -0.000000069066 -947.558172552280 -0.000000020235 -947.558172555102 -0.000000002822 -947.558172556955 -0.000000001854 -947.558172557574 -0.000000000618 -947.558172557691 -0.000000000117 -947.558172557723 -0.000000000032 -947.558172558 11 2.1488 9.447404421438e+02 -5.145687908677e+03 1.787589597168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 513102 IEndB= 513102 NGot= 33554432 MDV= 33221591 LenX= 33221591 LenY= 33057934 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. 2.1488 (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 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