Gaussian 09 GINC-G3NODEN4 G2RSANTIAGO prusses ES64L-G09RevD.01 16-Jun-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 26 26 (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 200.15519999999998 0 3 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,8,7,5,10,22,21,3,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-17356.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/PROTECTED_COUPLERS/diazapen 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 12 12 14 12 12 12 12 12 12 12 12 14 12 12 1 1 1 1 1 1 14 14 1 1 1 1 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 2 0 0 1 1 1 1 1 1 2 2 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 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 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 21 21 22 22 2 17 18 3 4 5 6 15 6 7 8 9 21 10 22 10 11 12 13 16 13 14 19 20 23 24 25 26 1.45 1.2 1.2 1.45 1.45 1.45 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 1.45 1.2 1.2 1.2 1.2 1.2 1.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 17 1 1 3 2 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 11 11 12 13 13 19 7 7 23 8 8 25 1 1 1 2 2 2 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 13 13 13 14 14 14 21 21 21 22 22 22 17 18 18 3 4 4 5 6 15 15 6 7 7 5 8 8 9 21 21 10 22 22 10 11 11 9 12 12 13 16 16 13 12 14 14 19 20 20 23 24 24 25 26 26 120.0 120.0 120.0 126.0 126.0 108.0 108.0 108.0 126.0 126.0 108.0 132.0 120.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 132.0 108.0 120.0 132.0 108.0 108.0 126.0 126.0 108.0 108.0 126.0 126.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 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 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 17 17 18 18 1 4 1 1 3 3 2 2 2 2 15 15 3 3 7 7 3 3 6 6 4 4 5 5 5 5 21 21 5 5 9 9 6 6 22 22 6 6 10 10 7 7 11 11 7 7 10 10 8 9 9 9 16 16 10 10 11 11 12 12 1 1 1 1 2 2 2 2 2 2 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 11 11 11 11 12 12 13 13 13 13 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 14 14 14 14 3 4 3 4 5 5 6 15 6 15 6 7 5 8 5 8 4 8 4 8 9 21 9 21 10 22 10 22 10 11 10 11 23 24 23 24 9 12 9 12 25 26 25 26 8 12 8 12 13 16 13 16 13 13 12 14 12 14 11 14 19 20 19 20 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 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 0.0 180.0 180.0 0.0 0.0 180.0 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 3.00e-01 1.00e-07 1.00e-06 146 156 0.10000e-02 0.10000e-05 F 26 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= 318 RedAO= T EigKep= 1.30D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Berny optimization. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01030 0.01030 0.01030 0.01030 0.01182 0.01186 0.01285 0.01308 0.01333 0.01350 0.01360 0.01376 0.01411 0.01412 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.10893 0.13992 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16060 0.16577 0.22045 0.23811 0.24043 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24667 0.24786 0.25000 0.25000 0.25000 0.25000 0.25088 0.26721 0.31173 0.32769 0.32962 0.34250 0.35395 0.35722 0.36259 0.36357 0.37036 0.38179 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38442 0.40486 0.46459 0.52277 0.53445 -2.89760102e-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 R25 R26 R27 R28 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 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 2.57181 2.04763 2.04834 2.62155 2.74328 2.49906 2.59096 2.04613 2.78072 2.67007 2.68684 2.68684 2.55094 2.67007 2.55094 2.78072 2.59096 2.49906 2.74328 2.04613 2.62155 2.57181 2.04834 2.04763 1.90099 1.89310 1.89310 1.90099 2.09760 2.11782 2.06777 2.14335 2.20696 1.93288 1.83763 1.85657 2.18057 2.24605 1.97011 2.17439 2.13869 1.82760 2.34119 2.11440 2.03010 2.07993 2.17316 2.03010 2.17316 2.07993 2.11440 2.34119 1.82760 2.13869 2.17439 1.97011 1.85657 2.24605 2.18057 1.83763 1.93288 2.20696 2.14335 2.11782 2.09760 2.06777 2.05598 2.13762 2.08958 2.13762 2.05598 2.08958 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 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 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00016 -0.00011 -0.00011 0.00016 -0.00003 0.00000 0.00003 -0.00007 0.00006 0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00006 -0.00003 0.00006 -0.00003 -0.00003 -0.00003 0.00006 0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00006 -0.00011 -0.00008 -0.00007 -0.00001 0.00007 -0.00005 -0.00004 0.00005 0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00001 -0.00007 -0.00008 0.00007 -0.00011 0.00001 0.00006 0.00006 0.00010 -0.00012 -0.00012 0.00010 -0.00001 -0.00007 0.00008 -0.00012 0.00001 0.00011 -0.00007 -0.00008 0.00015 -0.00007 0.00004 0.00002 -0.00006 0.00000 -0.00006 0.00006 0.00000 0.00010 -0.00010 0.00000 -0.00010 0.00010 0.00006 -0.00006 0.00000 -0.00006 0.00002 0.00004 -0.00008 -0.00007 0.00015 -0.00007 0.00011 0.00001 -0.00012 -0.00007 -0.00001 0.00008 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00020 -0.00014 0.00015 -0.00022 0.00023 0.00018 -0.00017 -0.00011 0.00000 -0.00004 -0.00004 0.00007 0.00000 0.00007 -0.00011 0.00018 0.00023 -0.00022 -0.00017 0.00015 0.00016 -0.00014 -0.00020 0.00025 -0.00005 -0.00005 0.00025 -0.00023 0.00001 0.00022 -0.00027 0.00034 -0.00007 0.00003 0.00012 0.00028 -0.00040 -0.00006 0.00017 -0.00012 -0.00002 -0.00018 0.00021 -0.00009 0.00018 -0.00009 -0.00009 -0.00009 0.00018 0.00021 -0.00018 -0.00002 -0.00012 0.00017 -0.00006 0.00012 -0.00040 0.00028 0.00003 -0.00007 0.00034 -0.00027 0.00001 -0.00023 0.00022 0.00021 -0.00011 -0.00011 -0.00011 0.00021 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00013 -0.00008 0.00004 -0.00030 0.00017 0.00017 -0.00010 -0.00016 -0.00004 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00016 0.00017 0.00017 -0.00030 -0.00010 0.00004 0.00016 -0.00008 -0.00013 0.00035 -0.00017 -0.00017 0.00035 -0.00024 -0.00006 0.00030 -0.00039 0.00035 0.00004 -0.00004 0.00004 0.00043 -0.00047 -0.00002 0.00020 -0.00017 -0.00002 -0.00024 0.00027 -0.00009 0.00028 -0.00019 -0.00009 -0.00019 0.00028 0.00027 -0.00024 -0.00002 -0.00017 0.00020 -0.00002 0.00004 -0.00047 0.00043 -0.00004 0.00004 0.00035 -0.00039 -0.00006 -0.00024 0.00030 0.00025 -0.00014 -0.00010 -0.00014 0.00025 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.57198 2.04750 2.04826 2.62159 2.74298 2.49923 2.59114 2.04603 2.78056 2.67003 2.68685 2.68685 2.55096 2.67003 2.55096 2.78056 2.59114 2.49923 2.74298 2.04603 2.62159 2.57198 2.04826 2.04750 1.90134 1.89293 1.89293 1.90134 2.09736 2.11776 2.06807 2.14296 2.20731 1.93292 1.83759 1.85661 2.18099 2.24558 1.97009 2.17458 2.13851 1.82757 2.34095 2.11466 2.03001 2.08021 2.17297 2.03001 2.17297 2.08021 2.11466 2.34095 1.82757 2.13851 2.17458 1.97009 1.85661 2.24558 2.18099 1.83759 1.93292 2.20731 2.14296 2.11776 2.09736 2.06807 2.05622 2.13748 2.08948 2.13748 2.05622 2.08948 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 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 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000034 0.001411 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.842188e-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 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 21 21 22 22 2 17 18 3 4 5 6 15 6 7 8 9 21 10 22 10 11 12 13 16 13 14 19 20 23 24 25 26 1.3609 1.0836 1.0839 1.3873 1.4517 1.3224 1.3711 1.0828 1.4715 1.4129 1.4218 1.4218 1.3499 1.4129 1.3499 1.4715 1.3711 1.3224 1.4517 1.0828 1.3873 1.3609 1.0839 1.0836 1.006 1.0018 1.0018 1.006 -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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 2 2 17 1 1 3 2 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 11 11 12 13 13 19 7 7 23 8 8 25 1 1 1 2 2 2 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 13 13 13 14 14 14 21 21 21 22 22 22 17 18 18 3 4 4 5 6 15 15 6 7 7 5 8 8 9 21 21 10 22 22 10 11 11 9 12 12 13 16 16 13 12 14 14 19 20 20 23 24 24 25 26 26 120.1836 121.3421 118.4742 122.8049 126.4495 110.7457 105.2883 106.3735 124.9373 128.6893 112.8789 124.5833 122.5378 104.7136 134.1404 121.1459 116.3163 119.171 124.5127 116.3163 124.5127 119.171 121.1459 134.1404 104.7136 122.5378 124.5833 112.8789 106.3735 128.6893 124.9373 105.2883 110.7457 126.4495 122.8049 121.3421 120.1836 118.4742 117.7989 122.4768 119.7243 122.4768 117.7989 119.7243 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 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 17 17 18 18 1 4 1 1 3 3 2 2 2 2 15 15 3 3 7 7 3 3 6 6 4 4 5 5 5 5 21 21 5 5 9 9 6 6 22 22 6 6 10 10 7 7 11 11 7 7 10 10 8 9 9 9 16 16 10 10 11 11 12 1 1 1 1 2 2 2 2 2 2 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 11 11 11 11 12 12 13 13 13 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 14 14 14 3 4 3 4 5 5 6 15 6 15 6 7 5 8 5 8 4 8 4 8 9 21 9 21 10 22 10 22 10 11 10 11 23 24 23 24 9 12 9 12 25 26 25 26 8 12 8 12 13 16 13 16 13 13 12 14 12 14 11 14 19 20 19 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 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 0.0 180.0 180.0 0.0 0.0 -180.0 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 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 0 200.15519999999998 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,8,7,5,10,22,21,3,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450000 0.000000 2.583919 1.450000 0.000000 2.583919 1.450000 2.346149 0.000000 3.752032 2.346149 1.450000 2.346149 0.000000 3.752032 2.346149 2.346149 1.450000 1.450000 0.000000 5.145584 3.776515 2.649282 3.717866 1.450000 2.511474 0.000000 5.145584 3.776515 3.717866 2.649282 2.511474 1.450000 2.900000 0.000000 6.235088 4.797887 3.916223 4.328824 2.511474 2.900000 1.450000 2.511474 0.000000 6.235088 4.797887 4.328824 3.916223 2.900000 2.511474 2.511474 1.450000 1.450000 0.000000 7.662157 6.233206 5.269538 5.768227 3.916223 4.328824 2.649282 3.717866 1.450000 2.346149 0.000000 7.662157 6.233206 5.768227 5.269538 4.328824 3.916223 3.717866 2.649282 2.346149 1.450000 2.346149 0.000000 8.424115 6.974115 6.233206 6.233206 4.797887 4.797887 3.776515 3.776515 2.346149 2.346149 1.450000 1.450000 0.000000 9.874115 8.424115 7.662157 7.662157 6.235088 6.235088 5.145584 5.145584 3.752032 3.752032 2.583919 2.583919 1.450000 0.000000 3.014424 2.363894 3.507077 1.200000 3.507077 2.363894 4.817036 3.127404 5.234167 4.548066 6.631419 5.754662 6.892796 8.272957 0.000000 8.272957 6.892796 5.754662 6.631419 4.548066 5.234167 3.127404 4.817036 2.363894 3.507077 1.200000 3.507077 2.363894 3.014424 7.586764 0.000000 1.200000 2.298369 2.905373 3.649325 4.292837 4.630574 5.552273 6.070854 6.800058 7.018159 8.172922 8.465993 9.083757 10.525544 4.201759 8.637287 0.000000 1.200000 2.298369 3.649325 2.905373 4.630574 4.292837 6.070854 5.552273 7.018159 6.800058 8.465993 8.172922 9.083757 10.525544 2.834474 9.177323 2.078461 0.000000 10.525544 9.083757 8.172922 8.465993 6.800058 7.018159 5.552273 6.070854 4.292837 4.630574 2.905373 3.649325 2.298369 1.200000 9.177323 2.834474 11.074115 11.267476 0.000000 10.525544 9.083757 8.465993 8.172922 7.018159 6.800058 6.070854 5.552273 4.630574 4.292837 3.649325 2.905373 2.298369 1.200000 8.637287 4.201759 11.267476 11.074115 2.078461 0.000000 5.725778 4.535369 3.150282 4.850973 2.511474 3.836339 1.450000 4.350000 2.511474 3.836339 3.150282 4.850973 4.535369 5.725778 6.018549 3.062117 5.841358 6.795332 5.841358 6.795332 0.000000 5.725778 4.535369 4.850973 3.150282 3.836339 2.511474 4.350000 1.450000 3.836339 2.511474 4.850973 3.150282 4.535369 5.725778 3.062117 6.018549 6.795332 5.841358 6.795332 5.841358 5.800000 0.000000 5.238612 4.271049 2.821405 4.937952 2.783433 4.230544 2.298369 5.057915 3.601042 4.808066 4.348891 5.944400 5.721650 6.925750 6.137845 4.215015 5.126971 6.390232 7.021606 7.990756 1.200000 6.483826 0.000000 6.925750 5.721650 4.348891 5.944400 3.601042 4.808066 2.298369 5.057915 2.783433 4.230544 2.821405 4.937952 4.271049 5.238612 7.082877 2.296160 7.021606 7.990756 5.126971 6.390232 1.200000 6.483826 2.078461 0.000000 5.238612 4.271049 4.937952 2.821405 4.230544 2.783433 5.057915 2.298369 4.808066 3.601042 5.944400 4.348891 5.721650 6.925750 2.296160 7.082877 6.390232 5.126971 7.990756 7.021606 6.483826 1.200000 7.000000 7.302055 0.000000 6.925750 5.721650 5.944400 4.348891 4.808066 3.601042 5.057915 2.298369 4.230544 2.783433 4.937952 2.821405 4.271049 5.238612 4.215015 6.137845 7.990756 7.021606 6.390232 5.126971 6.483826 1.200000 7.302055 7.000000 2.078461 0.000000 1.1297972 0.3462221 0.2650106 0.0000 0.0000 0.0000 0.0000 -80.4041 -67.5657 -102.5947 14.4434 0.0000 0.0000 3.1174 15.9558 -19.0732 14.4434 0.0000 0.0000 -1190.8788 0.0000 0.0000 -333.5759 142.6163 0.0000 -506.5157 0.0000 0.0000 0.0000 -15233.9162 -824.4683 -111.4426 1147.8873 0.0000 36.6134 0.0000 0.0000 0.0000 -2447.9285 -3304.4817 -265.0779 0.0000 0.0000 -13.0886 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 0 200.15519999999998 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,8,7,5,10,22,21,3,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.360945 0.000000 2.412970 1.387264 0.000000 2.511391 1.451682 2.336362 0.000000 3.459973 2.154261 1.322448 2.251668 0.000000 3.579703 2.260398 2.329654 1.371079 1.471493 0.000000 4.777421 3.529656 2.422076 3.604371 1.412941 2.529475 0.000000 4.968754 3.674084 3.651653 2.572285 2.520138 1.421816 2.966954 0.000000 5.857899 4.523821 3.659334 4.164766 2.408152 2.834923 1.421816 2.529475 0.000000 5.923305 4.567407 4.122723 3.752708 2.809303 2.408152 2.520138 1.412941 1.471493 0.000000 7.211831 5.886877 4.954570 5.514841 3.752708 4.164766 2.572285 3.604371 1.371079 2.251668 0.000000 7.217205 5.867800 5.440518 4.954570 4.122723 3.659334 3.651653 2.422076 2.329654 1.322448 2.336362 0.000000 7.925569 6.565967 5.867800 5.886877 4.567407 4.523821 3.674084 3.529656 2.260398 2.154261 1.451682 1.387264 0.000000 9.285565 7.925569 7.217205 7.211831 5.923305 5.857899 4.968754 4.777421 3.579703 3.459973 2.511391 2.412970 1.360945 0.000000 2.887752 2.253903 3.368052 1.082768 3.318133 2.215453 4.635018 3.043141 5.045082 4.390760 6.354293 5.458803 6.543590 7.817572 0.000000 7.817572 6.543590 5.458803 6.354293 4.390760 5.045082 3.043141 4.635018 2.215453 3.318133 1.082768 3.368052 2.253903 2.887752 7.258470 0.000000 1.083559 2.123468 2.667202 3.477241 3.922075 4.372625 5.081719 5.792026 6.314156 6.597988 7.621388 7.915534 8.486275 9.844124 3.958400 8.102085 0.000000 1.083932 2.135813 3.396818 2.797695 4.286309 4.081397 5.664718 5.369413 6.624108 6.487824 7.993613 7.731718 8.573942 9.922407 2.751276 8.677061 1.862507 0.000000 9.922407 8.573942 7.731718 7.993613 6.487824 6.624108 5.369413 5.664718 4.081397 4.286309 2.797695 3.396818 2.135813 1.083932 8.677061 2.751276 10.393234 10.631859 0.000000 9.844124 8.486275 7.915534 7.621388 6.597988 6.314156 5.792026 5.081719 4.372625 3.922075 3.477241 2.667202 2.123468 1.083559 8.102085 3.958400 10.485230 10.393234 1.862507 0.000000 5.212718 4.167105 2.822965 4.622469 2.382848 3.747756 1.349899 4.315689 2.453305 3.783400 3.144122 4.782936 4.498575 5.655477 5.696997 3.151650 5.239261 6.219092 5.821262 6.600467 0.000000 5.655477 4.498575 4.782936 3.144122 3.783400 2.453305 4.315689 1.349899 3.747756 2.382848 4.622469 2.822965 4.167105 5.212718 3.151650 5.696997 6.600467 5.821262 6.219092 5.239261 5.664978 0.000000 4.689485 3.843365 2.457337 4.602332 2.531208 3.999906 2.025040 4.839390 3.337398 4.545124 4.140574 5.646254 5.468417 6.651215 5.682198 4.144200 4.540605 5.747383 6.826777 7.581029 1.005958 6.176821 0.000000 6.209151 5.166665 3.824505 5.562199 3.310593 4.588481 2.068350 4.951776 2.713114 4.169270 2.943709 4.956766 4.388425 5.380897 6.625854 2.614860 6.198057 7.220111 5.365161 6.399286 1.001787 6.280060 1.736339 0.000000 5.380897 4.388425 4.956766 2.943709 4.169270 2.713114 4.951776 2.068350 4.588481 3.310593 5.562199 3.824505 5.166665 6.209151 2.614860 6.625854 6.399286 5.365161 7.220111 6.198057 6.280060 1.001787 6.670903 6.985234 0.000000 6.651215 5.468417 5.646254 4.140574 4.545124 3.337398 4.839390 2.025040 3.999906 2.531208 4.602332 2.457337 3.843365 4.689485 4.144200 5.682198 7.581029 6.826777 5.747383 4.540605 6.176821 1.005958 6.799864 6.670903 1.736339 0.000000 1.1745213 0.3901581 0.2928708 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= 329 329 329 329 329 MxSgAt= 26 MxSgA2= 26. 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= 318 RedAO= T EigKep= 9.47D-05 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 332 332 332 332 332 MxSgAt= 26 MxSgA2= 26. 1 2.1914 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 C C N C C C C C C C C N C C H H H H H H N N H H H H 13 13 14 13 13 13 13 13 13 13 13 14 13 13 1 1 1 1 1 1 14 14 1 1 1 1 0.05716 -0.04625 0.03830 0.01771 -0.02167 -0.01977 0.01916 0.01916 -0.01977 -0.02167 0.01771 0.03830 -0.04625 0.05716 -0.00228 -0.00228 -0.01020 -0.01031 -0.01031 -0.01020 0.01899 0.01899 -0.00258 -0.00267 -0.00267 -0.00258 32.12942 -25.99655 6.18802 9.95644 -12.18222 -11.11270 10.76900 10.76900 -11.11270 -12.18222 9.95644 6.18802 -25.99655 32.12942 -5.10356 -5.10356 -22.79277 -23.04359 -23.04359 -22.79277 3.06776 3.06776 -5.76219 -5.95705 -5.95705 -5.76219 11.46458 -9.27621 2.20804 3.55271 -4.34692 -3.96529 3.84265 3.84265 -3.96529 -4.34692 3.55271 2.20804 -9.27621 11.46458 -1.82108 -1.82108 -8.13303 -8.22253 -8.22253 -8.13303 1.09465 1.09465 -2.05609 -2.12562 -2.12562 -2.05609 10.71722 -8.67151 2.06410 3.32111 -4.06355 -3.70680 3.59215 3.59215 -3.70680 -4.06355 3.32111 2.06410 -8.67151 10.71722 -1.70237 -1.70237 -7.60285 -7.68651 -7.68651 -7.60285 1.02329 1.02329 -1.92206 -1.98706 -1.98706 -1.92206 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 -0.348600 0.125385 -0.396608 -0.074888 0.048342 0.085336 -0.146109 -0.146109 0.085336 0.048342 -0.074888 -0.396608 0.125385 -0.348600 -0.002659 -0.002659 -0.013755 -0.015693 -0.015693 -0.013755 -0.159735 -0.159735 0.008283 0.009035 0.009035 0.008283 -0.337849 0.099646 -0.407865 -0.075620 0.017548 0.071416 -0.145378 -0.145378 0.071416 0.017548 -0.075620 -0.407865 0.099646 -0.337849 0.007365 0.007365 0.022088 0.023554 0.023554 0.022088 -0.163701 -0.163701 -0.000668 -0.002402 -0.002402 -0.000668 0.686450 -0.225031 0.804473 0.150507 -0.065890 -0.156751 0.291487 0.291487 -0.156751 -0.065890 0.150507 0.804473 -0.225031 0.686450 -0.004706 -0.004706 -0.008333 -0.007861 -0.007861 -0.008333 0.323436 0.323436 -0.007615 -0.006632 -0.006632 -0.007615 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 0.001997 0.010826 0.009505 -0.002578 -0.000700 -0.003706 0.001804 0.001804 -0.003706 -0.000700 -0.002578 0.009505 0.010826 0.001997 0.002342 0.002342 -0.031712 0.033206 0.033206 -0.031712 0.002242 0.002242 -0.008657 0.010751 0.010751 -0.008657 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 0.9842 -0.1769 0.0 0.1769 0.9842 0.0 0.0 0.0 1.0 -0.349 -0.3375 0.6864 -46.827 -45.288 92.115 -16.709 -16.16 32.869 -15.62 -15.106 30.726 1 C 13 0.0 0.0 1.0 -0.3426 0.9395 0.0 0.9395 0.3426 0.0 -0.225 0.0957 0.1293 -30.197 12.842 17.355 -10.775 4.582 6.193 -10.073 4.284 5.789 2 C 13 -0.4952 0.8688 0.0 0.8688 0.4952 0.0 0.0 0.0 1.0 -0.4133 -0.3912 0.8045 -15.939 -15.087 31.027 -5.688 -5.384 11.071 -5.317 -5.033 10.349 3 N 14 0.6555 0.7552 0.0 0.7552 -0.6555 0.0 0.0 0.0 1.0 -0.0779 -0.0726 0.1505 -10.448 -9.749 20.197 -3.728 -3.479 7.207 -3.485 -3.252 6.737 4 C 13 0.0 0.0 1.0 0.0227 0.9997 0.0 0.9997 -0.0227 0.0 -0.0659 0.0175 0.0484 -8.842 2.353 6.489 -3.155 0.839 2.316 -2.949 0.785 2.165 5 C 13 0.0 0.0 1.0 0.2422 0.9702 0.0 0.9702 -0.2422 0.0 -0.1568 0.0705 0.0863 -21.035 9.459 11.575 -7.506 3.375 4.13 -7.016 3.155 3.861 6 C 13 0.7741 -0.6331 0.0 0.6331 0.7741 0.0 0.0 0.0 1.0 -0.1476 -0.1439 0.2915 -19.804 -19.31 39.115 -7.067 -6.89 13.957 -6.606 -6.441 13.047 7 C 13 0.7741 -0.6331 0.0 0.6331 0.7741 0.0 0.0 0.0 1.0 -0.1476 -0.1439 0.2915 -19.804 -19.31 39.115 -7.067 -6.89 13.957 -6.606 -6.441 13.047 8 C 13 0.0 0.0 1.0 0.2422 0.9702 0.0 0.9702 -0.2422 0.0 -0.1568 0.0705 0.0863 -21.035 9.459 11.575 -7.506 3.375 4.13 -7.016 3.155 3.861 9 C 13 0.0 0.0 1.0 0.0227 0.9997 0.0 0.9997 -0.0227 0.0 -0.0659 0.0175 0.0484 -8.842 2.353 6.489 -3.155 0.839 2.316 -2.949 0.785 2.165 10 C 13 0.6555 0.7552 0.0 0.7552 -0.6555 0.0 0.0 0.0 1.0 -0.0779 -0.0726 0.1505 -10.448 -9.749 20.197 -3.728 -3.479 7.207 -3.485 -3.252 6.737 11 C 13 -0.4952 0.8688 0.0 0.8688 0.4952 0.0 0.0 0.0 1.0 -0.4133 -0.3912 0.8045 -15.939 -15.087 31.027 -5.688 -5.384 11.071 -5.317 -5.033 10.349 12 N 14 0.0 0.0 1.0 -0.3426 0.9395 0.0 0.9395 0.3426 0.0 -0.225 0.0957 0.1293 -30.197 12.842 17.355 -10.775 4.582 6.193 -10.073 4.284 5.789 13 C 13 0.9842 -0.1769 0.0 0.1769 0.9842 0.0 0.0 0.0 1.0 -0.349 -0.3375 0.6864 -46.827 -45.288 92.115 -16.709 -16.16 32.869 -15.62 -15.106 30.726 14 C 13 0.0 0.0 1.0 0.9762 -0.2168 0.0 0.2168 0.9762 0.0 -0.0047 -0.0032 0.0079 -2.511 -1.696 4.207 -0.896 -0.605 1.501 -0.837 -0.566 1.403 15 H 1 0.0 0.0 1.0 0.9762 -0.2168 0.0 0.2168 0.9762 0.0 -0.0047 -0.0032 0.0079 -2.511 -1.696 4.207 -0.896 -0.605 1.501 -0.837 -0.566 1.403 16 H 1 0.8637 0.504 0.0 0.0 0.0 1.0 -0.504 0.8637 0.0 -0.0323 -0.0083 0.0406 -17.212 -4.446 21.658 -6.142 -1.587 7.728 -5.741 -1.483 7.224 17 H 1 0.8686 -0.4956 0.0 0.0 0.0 1.0 0.4956 0.8686 0.0 -0.0346 -0.0079 0.0425 -18.482 -4.194 22.677 -6.595 -1.497 8.092 -6.165 -1.399 7.564 18 H 1 0.8686 -0.4956 0.0 0.0 0.0 1.0 0.4956 0.8686 0.0 -0.0346 -0.0079 0.0425 -18.482 -4.194 22.677 -6.595 -1.497 8.092 -6.165 -1.399 7.564 19 H 1 0.8637 0.504 0.0 0.0 0.0 1.0 -0.504 0.8637 0.0 -0.0323 -0.0083 0.0406 -17.212 -4.446 21.658 -6.142 -1.587 7.728 -5.741 -1.483 7.224 20 H 1 -0.4108 0.9117 0.0 0.9117 0.4108 0.0 0.0 0.0 1.0 -0.1647 -0.1587 0.3234 -6.353 -6.122 12.474 -2.267 -2.184 4.451 -2.119 -2.042 4.161 21 N 14 -0.4108 0.9117 0.0 0.9117 0.4108 0.0 0.0 0.0 1.0 -0.1647 -0.1587 0.3234 -6.353 -6.122 12.474 -2.267 -2.184 4.451 -2.119 -2.042 4.161 22 N 14 0.0 0.0 1.0 0.52 0.8542 0.0 0.8542 -0.52 0.0 -0.0076 -0.0059 0.0136 -4.063 -3.168 7.231 -1.45 -1.13 2.58 -1.355 -1.057 2.412 23 H 1 -0.515 0.8572 0.0 0.0 0.0 1.0 0.8572 0.515 0.0 -0.0089 -0.0066 0.0155 -4.728 -3.539 8.267 -1.687 -1.263 2.95 -1.577 -1.18 2.757 24 H 1 -0.515 0.8572 0.0 0.0 0.0 1.0 0.8572 0.515 0.0 -0.0089 -0.0066 0.0155 -4.728 -3.539 8.267 -1.687 -1.263 2.95 -1.577 -1.18 2.757 25 H 1 -1.54560809e-11 1.18038912e-12 -3.73213732e-16 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 6 6 7 6 6 6 6 6 6 6 6 7 6 6 1 1 1 1 1 1 7 7 1 1 1 1 0.005486093 0.006344195 0.000000000 0.012237305 0.025182429 0.000000000 0.026082804 -0.023917144 0.000000000 0.031519575 -0.034299683 0.000000000 -0.050049814 0.006645040 0.000000000 -0.027941627 -0.020329924 0.000000000 -0.027840100 0.066692271 0.000000000 0.027840100 -0.066692271 0.000000000 0.027941627 0.020329924 0.000000000 0.050049814 -0.006645040 0.000000000 -0.031519575 0.034299683 0.000000000 -0.026082804 0.023917144 0.000000000 -0.012237305 -0.025182429 0.000000000 -0.005486093 -0.006344195 0.000000000 0.017178942 0.056143798 0.000000000 -0.017178942 -0.056143798 0.000000000 0.029439254 -0.052558661 0.000000000 0.029687772 0.052259032 0.000000000 -0.029687772 -0.052259032 0.000000000 -0.029439254 0.052558661 0.000000000 0.000681479 0.023552276 0.000000000 -0.000681479 -0.023552276 0.000000000 0.086307761 -0.051929561 0.000000000 -0.089949041 -0.049939138 0.000000000 0.089949041 0.049939138 0.000000000 -0.086307761 0.051929561 0.000000000 0.089949041 0.034050107 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 2.1728 2.1294 2.1264 2.1193 2.1192 2.1190 2.1187 open 1 1 1 -681.578782343674 -681.578783074034 -0.000000730360 -681.578783063708 0.000000010326 -681.578783114793 -0.000000051085 -681.578783120868 -0.000000006075 -681.578783122382 -0.000000001515 -681.578783123521 -0.000000001139 -681.578783124408 -0.000000000887 -681.578783124649 -0.000000000240 -681.578783124669 -0.000000000021 -681.578783124701 -0.000000000031 -681.578783125 11 2.1188 6.792775073911e+02 -3.602157191316e+03 1.233986795634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357278 IEndB= 357278 NGot= 33554432 MDV= 33325685 LenX= 33325685 LenY= 33213688 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. 2.1188 (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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-10.251124 -10.250116 -10.250115 -10.235555 -10.235549 -10.230052 -10.230052 -10.229377 -10.229376 -0.999123 -0.983425 -0.964030 -0.953903 -0.838204 -0.805222 -0.797284 -0.785282 -0.741139 -0.724137 -0.661802 -0.619727 -0.616386 -0.585927 -0.570248 -0.551935 -0.537171 -0.534444 -0.517719 -0.499200 -0.494574 -0.459085 -0.450321 -0.433816 -0.418026 -0.417471 -0.406709 -0.399325 -0.390691 -0.389419 -0.379553 -0.371398 -0.291159 -0.287772 -0.282628 -0.275523 -0.271990 -0.271881 -0.185260 -0.164469 -0.087911 0.031269 0.041597 0.047668 0.068431 0.078095 0.082767 0.102045 0.102565 0.105813 0.106923 0.114249 0.125463 0.151297 0.153254 0.196674 0.203757 0.205997 0.231722 0.238415 0.252741 0.272971 0.279279 0.285075 0.287642 0.311132 0.322921 0.333752 0.351387 0.353810 0.355656 0.356409 0.374233 0.380986 0.382461 0.405403 0.408069 0.409754 0.428110 0.428449 0.440097 0.441379 0.445724 0.446061 0.482002 0.482492 0.489838 0.490678 0.504441 0.510463 0.514928 0.523776 0.552488 0.553307 0.558195 0.562967 0.577012 0.591267 0.601486 0.612201 0.624022 0.638892 0.645398 0.653691 0.661165 0.662785 0.671880 0.674408 0.690169 0.702084 0.706025 0.728730 0.738288 0.747409 0.760352 0.761192 0.774220 0.786177 0.788021 0.789955 0.800185 0.815676 0.828830 0.835618 0.862790 0.865933 0.878504 0.898831 0.930714 0.935745 0.949292 0.959770 0.989161 1.016842 1.027341 1.045335 1.048224 1.091550 1.097124 1.097296 1.108852 1.133436 1.138400 1.160188 1.176912 1.179599 1.186464 1.209877 1.215030 1.243008 1.243640 1.277695 1.288683 1.306092 1.341666 1.343836 1.374628 1.385188 1.395775 1.432078 1.450814 1.479542 1.479581 1.498974 1.502652 1.512319 1.518714 1.578995 1.579574 1.615633 1.622021 1.644492 1.655772 1.662210 1.696739 1.707507 1.734183 1.754217 1.756341 1.788122 1.800989 1.819726 1.839689 1.841078 1.855413 1.859135 1.871677 1.889954 1.907374 1.911970 1.953189 1.954498 1.959392 1.975232 1.996561 2.031711 2.038711 2.063676 2.071823 2.101970 2.139856 2.165212 2.212543 2.258683 2.262019 2.278534 2.281389 2.293773 2.310199 2.319368 2.368791 2.390932 2.409514 2.426835 2.432194 2.436066 2.473879 2.489642 2.519692 2.560850 2.595410 2.596821 2.607413 2.617460 2.654871 2.661533 2.670535 2.676521 2.691670 2.693218 2.722779 2.734866 2.784763 2.802443 2.805454 2.870338 2.886051 2.924605 2.940089 2.949966 2.971657 2.972745 3.021048 3.023473 3.034565 3.085370 3.089337 3.101897 3.173714 3.178116 3.234402 3.241915 3.289659 3.301683 3.337354 3.347387 3.382988 3.398473 3.403959 3.432717 3.436446 3.457841 3.463910 3.466593 3.715752 3.722817 3.740079 3.755147 3.769049 3.864262 3.871279 3.887790 3.898667 3.955402 4.062171 4.256720 4.297041 4.330235 4.435925 4.492683 4.617972 4.800642 4.851453 4.854324 5.174137 5.222735 23.484989 23.564151 23.710016 23.813305 23.960310 23.966853 24.117841 24.144650 24.207863 24.216182 24.252388 24.257744 35.639476 35.654810 35.775954 35.792864 22.065381 22.065422 22.066304 22.066741 15.965493 15.966202 15.969304 15.970143 15.972741 15.972806 15.969638 15.970186 15.965874 15.965869 15.966714 15.966856 1.721814 1.797840 1.855498 1.908118 1.657772 1.805428 1.710756 1.614266 1.538005 1.811416 1.617777 1.564291 1.532802 1.293574 1.532140 1.644746 1.426105 1.618304 1.439265 1.409152 1.417370 1.011628 1.311525 1.596077 1.400029 1.138592 1.510930 1.230800 1.638639 1.618253 1.602115 1.298278 1.355098 1.847111 1.895526 1.290335 1.379352 1.360315 1.356943 1.657765 1.380815 1.682935 0.776597 0.796941 1.669572 0.694527 0.654666 0.782107 1.658279 1.621319 0.794737 0.756316 0.765111 0.907386 0.837434 1.448089 2.019704 1.625366 1.086908 1.922119 1.632961 1.619465 1.290635 1.340907 1.804612 1.343373 1.258920 1.449784 1.693889 1.772917 1.376898 1.350431 1.578633 1.803400 1.256818 1.353452 1.360056 2.636640 1.378958 1.822202 1.532179 1.663251 2.052755 1.354515 1.397834 1.420904 1.848175 2.316895 1.906574 1.771552 2.202040 1.552639 2.143800 2.088397 1.911849 1.547648 1.688511 2.092120 1.471201 2.319230 2.247033 2.247365 1.672152 2.570867 2.264792 1.878785 2.271558 2.417451 2.199075 2.248873 1.720460 2.567596 2.348214 2.192872 1.824282 1.987824 2.164356 2.672017 2.343072 2.268417 1.699470 2.772700 2.134151 2.145517 2.093697 2.472714 2.087810 2.664772 2.292700 2.116191 2.061202 1.964408 2.169051 1.715767 2.526706 2.323614 2.039877 2.063030 2.103764 2.244397 2.026062 2.155880 1.922268 2.133597 2.131537 2.200696 2.388469 2.241571 2.204727 2.612658 2.256707 2.272920 2.369695 2.605667 2.337355 2.350589 2.214618 2.812252 2.958450 2.825998 3.119213 2.794944 2.475063 2.706896 2.803485 2.565342 2.612162 2.677756 3.025886 2.986810 3.082421 2.867292 2.926314 3.134302 2.927221 3.343368 3.129978 2.976119 3.282406 3.003585 3.441929 3.216223 3.127127 3.012174 3.335168 3.166469 3.231417 3.354683 3.389491 3.501820 3.255161 3.504435 3.335051 3.687674 3.180211 3.577258 3.306541 3.622651 3.864795 3.971331 3.803313 3.892648 3.878070 4.213018 4.242309 3.777825 4.076394 3.996056 4.337589 3.987994 4.044493 4.053822 4.670608 4.208927 4.484429 4.559042 4.302958 4.249893 4.183188 4.811423 5.083383 4.550072 5.717894 4.828571 5.283476 5.819048 4.518833 4.575468 4.774598 4.829307 4.536866 5.861958 5.068494 5.980505 5.880776 6.301631 5.063013 6.138981 5.216968 6.387788 4.872599 6.244474 5.203614 6.376177 5.554780 6.603020 5.727010 6.566009 6.076785 6.133590 6.551839 5.922085 6.743979 6.470600 6.777512 6.769596 6.786175 6.354755 7.112733 7.067063 6.697882 7.114573 7.201601 7.182124 7.341568 7.484545 8.842065 8.836952 7.829278 7.542132 7.863266 8.918219 8.916446 7.634567 8.120110 7.939756 9.099924 9.150215 8.194997 9.004108 8.452360 8.999084 9.090370 8.122533 9.485479 9.508586 60.160408 60.182486 60.248564 60.274407 60.330506 60.348923 60.373458 60.407685 60.431640 60.424852 60.416493 60.418485 89.005665 89.007255 89.011653 89.013900 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 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0.9643 -0.2648 0.0 0.2648 0.9643 0.0 0.0 0.0 1.0 -0.2019 -0.1981 0.4 -27.095 -26.577 53.672 -9.668 -9.483 19.151 -9.038 -8.865 17.903 7 C 13 0.9643 -0.2648 0.0 0.2648 0.9643 0.0 0.0 0.0 1.0 -0.2019 -0.1981 0.4 -27.095 -26.577 53.672 -9.668 -9.483 19.151 -9.038 -8.865 17.903 8 C 13 0.0 0.0 1.0 0.1003 0.995 0.0 0.995 -0.1003 0.0 -0.1516 0.063 0.0886 -20.345 8.453 11.893 -7.26 3.016 4.244 -6.786 2.82 3.967 9 C 13 0.0 0.0 1.0 0.0087 1.0 0.0 1.0 -0.0087 0.0 -0.0843 0.0291 0.0552 -11.313 3.9 7.412 -4.037 1.392 2.645 -3.773 1.301 2.473 10 C 13 0.6359 0.7717 0.0 0.7717 -0.6359 0.0 0.0 0.0 1.0 -0.1409 -0.1318 0.2727 -18.901 -17.687 36.588 -6.744 -6.311 13.055 -6.305 -5.9 12.204 11 C 13 -0.4689 0.8833 0.0 0.8833 0.4689 0.0 0.0 0.0 1.0 -0.2985 -0.2766 0.5751 -11.512 -10.668 22.18 -4.108 -3.806 7.914 -3.84 -3.558 7.398 12 N 14 0.0 0.0 1.0 -0.2131 0.977 0.0 0.977 0.2131 0.0 -0.1796 0.079 0.1007 -24.106 10.595 13.511 -8.602 3.78 4.821 -8.041 3.534 4.507 13 C 13 0.9781 -0.2079 0.0 0.2079 0.9781 0.0 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